(1S,4R,6S,14S,18R)-14-[3-fluoro-5-(trifluoromethyl)anilino]-N-(1-methylcyclopropyl)sulfonyl-2,15-dioxo-18-[(4-phenyl-1,3-oxazol-2-yl)oxy]-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide

C38H41F4N5O7S — CID 90833165

About (1S,4R,6S,14S,18R)-14-[3-fluoro-5-(trifluoromethyl)anilino]-N-(1-methylcyclopropyl)sulfonyl-2,15-dioxo-18-[(4-phenyl-1,3-oxazol-2-yl)oxy]-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide

(1S,4R,6S,14S,18R)-14-[3-fluoro-5-(trifluoromethyl)anilino]-N-(1-methylcyclopropyl)sulfonyl-2,15-dioxo-18-[(4-phenyl-1,3-oxazol-2-yl)oxy]-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide (PubChem CID 90833165) has the molecular formula C38H41F4N5O7S and a molecular weight of 787.83 g/mol. Its IUPAC name is (1S,4R,6S,14S,18R)-14-[3-fluoro-5-(trifluoromethyl)anilino]-N-(1-methylcyclopropyl)sulfonyl-2,15-dioxo-18-[(4-phenyl-1,3-oxazol-2-yl)oxy]-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide.

Molecular Properties

• Compound Name: (1S,4R,6S,14S,18R)-14-[3-fluoro-5-(trifluoromethyl)anilino]-N-(1-methylcyclopropyl)sulfonyl-2,15-dioxo-18-[(4-phenyl-1,3-oxazol-2-yl)oxy]-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide
• PubChem CID: 90833165
• Molecular Formula: C38H41F4N5O7S
• Molecular Weight: 787.83 g/mol
• Exact Mass: 787.27
• IUPAC Name: (1S,4R,6S,14S,18R)-14-[3-fluoro-5-(trifluoromethyl)anilino]-N-(1-methylcyclopropyl)sulfonyl-2,15-dioxo-18-[(4-phenyl-1,3-oxazol-2-yl)oxy]-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide
• SMILES: CC1(S(=O)(=O)NC(=O)[C@@]23C[C@H]2C=CCCCCC[C@H](Nc2cc(F)cc(C(F)(F)F)c2)C(=O)N2C[C@H](Oc4nc(-c5ccccc5)co4)C[C@H]2C(=O)N3)CC1
• InChI: InChI=1S/C38H41F4N5O7S/c1-36(14-15-36)55(51,52)46-34(50)37-20-24(37)12-8-3-2-4-9-13-29(43-27-17-25(38(40,41)42)16-26(39)18-27)33(49)47-21-28(19-31(47)32(48)45-37)54-35-44-30(22-53-35)23-10-6-5-7-11-23/h5-8,10-12,16-18,22,24,28-29,31,43H,2-4,9,13-15,19-21H2,1H3,(H,45,48)(H,46,50)/t24-,28-,29+,31+,37-/m1/s1
• InChIKey: AHIPIMIXXFWNKT-AZMLDKKPSA-N
• XLogP: 5.72
• TPSA: 159.94 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	787.83
LogP ≤ 5	5.72
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (1S,4R,6S,14S,18R)-14-[3-fluoro-5-(trifluoromethyl)anilino]-N-(1-methylcyclopropyl)sulfonyl-2,15-dioxo-18-[(4-phenyl-1,3-oxazol-2-yl)oxy]-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide?

The IUPAC name of (1S,4R,6S,14S,18R)-14-[3-fluoro-5-(trifluoromethyl)anilino]-N-(1-methylcyclopropyl)sulfonyl-2,15-dioxo-18-[(4-phenyl-1,3-oxazol-2-yl)oxy]-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide (CID 90833165) is (1S,4R,6S,14S,18R)-14-[3-fluoro-5-(trifluoromethyl)anilino]-N-(1-methylcyclopropyl)sulfonyl-2,15-dioxo-18-[(4-phenyl-1,3-oxazol-2-yl)oxy]-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide.

What is the SMILES notation for (1S,4R,6S,14S,18R)-14-[3-fluoro-5-(trifluoromethyl)anilino]-N-(1-methylcyclopropyl)sulfonyl-2,15-dioxo-18-[(4-phenyl-1,3-oxazol-2-yl)oxy]-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide?

The canonical SMILES for (1S,4R,6S,14S,18R)-14-[3-fluoro-5-(trifluoromethyl)anilino]-N-(1-methylcyclopropyl)sulfonyl-2,15-dioxo-18-[(4-phenyl-1,3-oxazol-2-yl)oxy]-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide is CC1(S(=O)(=O)NC(=O)[C@@]23C[C@H]2C=CCCCCC[C@H](Nc2cc(F)cc(C(F)(F)F)c2)C(=O)N2C[C@H](Oc4nc(-c5ccccc5)co4)C[C@H]2C(=O)N3)CC1.

What is the InChIKey of (1S,4R,6S,14S,18R)-14-[3-fluoro-5-(trifluoromethyl)anilino]-N-(1-methylcyclopropyl)sulfonyl-2,15-dioxo-18-[(4-phenyl-1,3-oxazol-2-yl)oxy]-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide?

The InChIKey is AHIPIMIXXFWNKT-AZMLDKKPSA-N. The full InChI is InChI=1S/C38H41F4N5O7S/c1-36(14-15-36)55(51,52)46-34(50)37-20-24(37)12-8-3-2-4-9-13-29(43-27-17-25(38(40,41)42)16-26(39)18-27)33(49)47-21-28(19-31(47)32(48)45-37)54-35-44-30(22-53-35)23-10-6-5-7-11-23/h5-8,10-12,16-18,22,24,28-29,31,43H,2-4,9,13-15,19-21H2,1H3,(H,45,48)(H,46,50)/t24-,28-,29+,31+,37-/m1/s1.

What are the key properties of (1S,4R,6S,14S,18R)-14-[3-fluoro-5-(trifluoromethyl)anilino]-N-(1-methylcyclopropyl)sulfonyl-2,15-dioxo-18-[(4-phenyl-1,3-oxazol-2-yl)oxy]-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide?

(1S,4R,6S,14S,18R)-14-[3-fluoro-5-(trifluoromethyl)anilino]-N-(1-methylcyclopropyl)sulfonyl-2,15-dioxo-18-[(4-phenyl-1,3-oxazol-2-yl)oxy]-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide has a molecular weight of 787.83 g/mol, XLogP of 5.72, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,4R,6S,14S,18R)-14-[3-fluoro-5-(trifluoromethyl)anilino]-N-(1-methylcyclopropyl)sulfonyl-2,15-dioxo-18-[(4-phenyl-1,3-oxazol-2-yl)oxy]-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide is sourced from PubChem (CID 90833165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).