YIA
~{N}-(4-fluorophenyl)-~{N}-[[5-[2-(4-fluorophenyl)ethylcarbamoyl]furan-2-yl]methyl]-4-methyl-4-(3-phenylpropyl)-1,4$l^{4}-diazinane-1-carboxamide
| Created: | 2023-06-19 |
| Last modified: | 2024-04-03 |
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Chemical Details | |
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| Formal Charge | 0 |
| Atom Count | 83 |
| Chiral Atom Count | 0 |
| Bond Count | 87 |
| Aromatic Bond Count | 23 |
Chemical Component Summary | |
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| Name | ~{N}-(4-fluorophenyl)-~{N}-[[5-[2-(4-fluorophenyl)ethylcarbamoyl]furan-2-yl]methyl]-4-methyl-4-(3-phenylpropyl)-1,4$l^{4}-diazinane-1-carboxamide |
| Systematic Name (OpenEye OEToolkits) | ~{N}-(4-fluorophenyl)-~{N}-[[5-[2-(4-fluorophenyl)ethylcarbamoyl]furan-2-yl]methyl]-4-methyl-4-(3-phenylpropyl)-1,4$l^{4}-diazinane-1-carboxamide |
| Formula | C35 H39 F2 N4 O3 |
| Molecular Weight | 601.706 |
| Type | NON-POLYMER |
Chemical Descriptors | |||
|---|---|---|---|
| Type | Program | Version | Descriptor |
| SMILES | CACTVS | 3.385 | C[N]1(CCCc2ccccc2)CCN(CC1)C(=O)N(Cc3oc(cc3)C(=O)NCCc4ccc(F)cc4)c5ccc(F)cc5 |
| SMILES | OpenEye OEToolkits | 2.0.7 | C[N]1(CCN(CC1)C(=O)N(Cc2ccc(o2)C(=O)NCCc3ccc(cc3)F)c4ccc(cc4)F)CCCc5ccccc5 |
| Canonical SMILES | CACTVS | 3.385 | C[N]1(CCCc2ccccc2)CCN(CC1)C(=O)N(Cc3oc(cc3)C(=O)NCCc4ccc(F)cc4)c5ccc(F)cc5 |
| Canonical SMILES | OpenEye OEToolkits | 2.0.7 | C[N]1(CCN(CC1)C(=O)N(Cc2ccc(o2)C(=O)NCCc3ccc(cc3)F)c4ccc(cc4)F)CCCc5ccccc5 |
| InChI | InChI | 1.06 | InChI=1S/C35H39F2N4O3/c1-41(23-5-8-27-6-3-2-4-7-27)24-21-39(22-25-41)35(43)40(31-15-13-30(37)14-16-31)26-32-17-18-33(44-32)34(42)38-20-19-28-9-11-29(36)12-10-28/h2-4,6-7,9-18H,5,8,19-26H2,1H3,(H,38,42) |
| InChIKey | InChI | 1.06 | XIDHOMHZHFMUIP-UHFFFAOYSA-N |
