(1S,4R,6R,14S,18R)-14-[3-fluoro-5-(trifluoromethyl)anilino]-N-(1-methylcyclopropyl)sulfonyl-2,15-dioxo-18-(1-propan-2-ylbenzimidazol-2-yl)oxy-3,16-diazatricyclo[14.3.0.04,6]nonadecane-4-carboxamide

C39H48F4N6O6S — CID 70213113

About (1S,4R,6R,14S,18R)-14-[3-fluoro-5-(trifluoromethyl)anilino]-N-(1-methylcyclopropyl)sulfonyl-2,15-dioxo-18-(1-propan-2-ylbenzimidazol-2-yl)oxy-3,16-diazatricyclo[14.3.0.04,6]nonadecane-4-carboxamide

(1S,4R,6R,14S,18R)-14-[3-fluoro-5-(trifluoromethyl)anilino]-N-(1-methylcyclopropyl)sulfonyl-2,15-dioxo-18-(1-propan-2-ylbenzimidazol-2-yl)oxy-3,16-diazatricyclo[14.3.0.04,6]nonadecane-4-carboxamide (PubChem CID 70213113) has the molecular formula C39H48F4N6O6S and a molecular weight of 804.91 g/mol. Its IUPAC name is (1S,4R,6R,14S,18R)-14-[3-fluoro-5-(trifluoromethyl)anilino]-N-(1-methylcyclopropyl)sulfonyl-2,15-dioxo-18-(1-propan-2-ylbenzimidazol-2-yl)oxy-3,16-diazatricyclo[14.3.0.04,6]nonadecane-4-carboxamide.

Molecular Properties

• Compound Name: (1S,4R,6R,14S,18R)-14-[3-fluoro-5-(trifluoromethyl)anilino]-N-(1-methylcyclopropyl)sulfonyl-2,15-dioxo-18-(1-propan-2-ylbenzimidazol-2-yl)oxy-3,16-diazatricyclo[14.3.0.04,6]nonadecane-4-carboxamide
• PubChem CID: 70213113
• Molecular Formula: C39H48F4N6O6S
• Molecular Weight: 804.91 g/mol
• Exact Mass: 804.33
• IUPAC Name: (1S,4R,6R,14S,18R)-14-[3-fluoro-5-(trifluoromethyl)anilino]-N-(1-methylcyclopropyl)sulfonyl-2,15-dioxo-18-(1-propan-2-ylbenzimidazol-2-yl)oxy-3,16-diazatricyclo[14.3.0.04,6]nonadecane-4-carboxamide
• SMILES: CC(C)n1c(O[C@@H]2C[C@H]3C(=O)N[C@]4(C(=O)NS(=O)(=O)C5(C)CC5)C[C@H]4CCCCCCC[C@H](Nc4cc(F)cc(C(F)(F)F)c4)C(=O)N3C2)nc2ccccc21
• InChI: InChI=1S/C39H48F4N6O6S/c1-23(2)49-31-14-10-9-12-29(31)45-36(49)55-28-20-32-33(50)46-38(35(52)47-56(53,54)37(3)15-16-37)21-24(38)11-7-5-4-6-8-13-30(34(51)48(32)22-28)44-27-18-25(39(41,42)43)17-26(40)19-27/h9-10,12,14,17-19,23-24,28,30,32,44H,4-8,11,13,15-16,20-22H2,1-3H3,(H,46,50)(H,47,52)/t24-,28-,30+,32+,38-/m1/s1
• InChIKey: AXORYTXDKNIAPN-KUENCILESA-N
• XLogP: 6.22
• TPSA: 151.73 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	804.91
LogP ≤ 5	6.22
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of (1S,4R,6R,14S,18R)-14-[3-fluoro-5-(trifluoromethyl)anilino]-N-(1-methylcyclopropyl)sulfonyl-2,15-dioxo-18-(1-propan-2-ylbenzimidazol-2-yl)oxy-3,16-diazatricyclo[14.3.0.04,6]nonadecane-4-carboxamide?

The IUPAC name of (1S,4R,6R,14S,18R)-14-[3-fluoro-5-(trifluoromethyl)anilino]-N-(1-methylcyclopropyl)sulfonyl-2,15-dioxo-18-(1-propan-2-ylbenzimidazol-2-yl)oxy-3,16-diazatricyclo[14.3.0.04,6]nonadecane-4-carboxamide (CID 70213113) is (1S,4R,6R,14S,18R)-14-[3-fluoro-5-(trifluoromethyl)anilino]-N-(1-methylcyclopropyl)sulfonyl-2,15-dioxo-18-(1-propan-2-ylbenzimidazol-2-yl)oxy-3,16-diazatricyclo[14.3.0.04,6]nonadecane-4-carboxamide.

What is the SMILES notation for (1S,4R,6R,14S,18R)-14-[3-fluoro-5-(trifluoromethyl)anilino]-N-(1-methylcyclopropyl)sulfonyl-2,15-dioxo-18-(1-propan-2-ylbenzimidazol-2-yl)oxy-3,16-diazatricyclo[14.3.0.04,6]nonadecane-4-carboxamide?

The canonical SMILES for (1S,4R,6R,14S,18R)-14-[3-fluoro-5-(trifluoromethyl)anilino]-N-(1-methylcyclopropyl)sulfonyl-2,15-dioxo-18-(1-propan-2-ylbenzimidazol-2-yl)oxy-3,16-diazatricyclo[14.3.0.04,6]nonadecane-4-carboxamide is CC(C)n1c(O[C@@H]2C[C@H]3C(=O)N[C@]4(C(=O)NS(=O)(=O)C5(C)CC5)C[C@H]4CCCCCCC[C@H](Nc4cc(F)cc(C(F)(F)F)c4)C(=O)N3C2)nc2ccccc21.

What is the InChIKey of (1S,4R,6R,14S,18R)-14-[3-fluoro-5-(trifluoromethyl)anilino]-N-(1-methylcyclopropyl)sulfonyl-2,15-dioxo-18-(1-propan-2-ylbenzimidazol-2-yl)oxy-3,16-diazatricyclo[14.3.0.04,6]nonadecane-4-carboxamide?

The InChIKey is AXORYTXDKNIAPN-KUENCILESA-N. The full InChI is InChI=1S/C39H48F4N6O6S/c1-23(2)49-31-14-10-9-12-29(31)45-36(49)55-28-20-32-33(50)46-38(35(52)47-56(53,54)37(3)15-16-37)21-24(38)11-7-5-4-6-8-13-30(34(51)48(32)22-28)44-27-18-25(39(41,42)43)17-26(40)19-27/h9-10,12,14,17-19,23-24,28,30,32,44H,4-8,11,13,15-16,20-22H2,1-3H3,(H,46,50)(H,47,52)/t24-,28-,30+,32+,38-/m1/s1.

What are the key properties of (1S,4R,6R,14S,18R)-14-[3-fluoro-5-(trifluoromethyl)anilino]-N-(1-methylcyclopropyl)sulfonyl-2,15-dioxo-18-(1-propan-2-ylbenzimidazol-2-yl)oxy-3,16-diazatricyclo[14.3.0.04,6]nonadecane-4-carboxamide?

(1S,4R,6R,14S,18R)-14-[3-fluoro-5-(trifluoromethyl)anilino]-N-(1-methylcyclopropyl)sulfonyl-2,15-dioxo-18-(1-propan-2-ylbenzimidazol-2-yl)oxy-3,16-diazatricyclo[14.3.0.04,6]nonadecane-4-carboxamide has a molecular weight of 804.91 g/mol, XLogP of 6.22, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,4R,6R,14S,18R)-14-[3-fluoro-5-(trifluoromethyl)anilino]-N-(1-methylcyclopropyl)sulfonyl-2,15-dioxo-18-(1-propan-2-ylbenzimidazol-2-yl)oxy-3,16-diazatricyclo[14.3.0.04,6]nonadecane-4-carboxamide is sourced from PubChem (CID 70213113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).