(3R)-6-(3-chlorophenoxy)-2-[(2S)-3,3-dimethyl-2-[3-(trifluoromethyl)anilino]butanoyl]-N-[(1R,2S)-2-ethenyl-1-[(1-methylcyclopropyl)sulfonylcarbamoyl]cyclopropyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide;methane

C40H46ClF3N4O6S — CID 160542793

About (3R)-6-(3-chlorophenoxy)-2-[(2S)-3,3-dimethyl-2-[3-(trifluoromethyl)anilino]butanoyl]-N-[(1R,2S)-2-ethenyl-1-[(1-methylcyclopropyl)sulfonylcarbamoyl]cyclopropyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide;methane

(3R)-6-(3-chlorophenoxy)-2-[(2S)-3,3-dimethyl-2-[3-(trifluoromethyl)anilino]butanoyl]-N-[(1R,2S)-2-ethenyl-1-[(1-methylcyclopropyl)sulfonylcarbamoyl]cyclopropyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide;methane (PubChem CID 160542793) has the molecular formula C40H46ClF3N4O6S and a molecular weight of 803.34 g/mol. Its IUPAC name is (3R)-6-(3-chlorophenoxy)-2-[(2S)-3,3-dimethyl-2-[3-(trifluoromethyl)anilino]butanoyl]-N-[(1R,2S)-2-ethenyl-1-[(1-methylcyclopropyl)sulfonylcarbamoyl]cyclopropyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide;methane.

Molecular Properties

• Compound Name: (3R)-6-(3-chlorophenoxy)-2-[(2S)-3,3-dimethyl-2-[3-(trifluoromethyl)anilino]butanoyl]-N-[(1R,2S)-2-ethenyl-1-[(1-methylcyclopropyl)sulfonylcarbamoyl]cyclopropyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide;methane
• PubChem CID: 160542793
• Molecular Formula: C40H46ClF3N4O6S
• Molecular Weight: 803.34 g/mol
• Exact Mass: 802.28
• IUPAC Name: (3R)-6-(3-chlorophenoxy)-2-[(2S)-3,3-dimethyl-2-[3-(trifluoromethyl)anilino]butanoyl]-N-[(1R,2S)-2-ethenyl-1-[(1-methylcyclopropyl)sulfonylcarbamoyl]cyclopropyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide;methane
• SMILES: C.C=C[C@@H]1C[C@]1(NC(=O)[C@H]1Cc2cc(Oc3cccc(Cl)c3)ccc2CN1C(=O)[C@@H](Nc1cccc(C(F)(F)F)c1)C(C)(C)C)C(=O)NS(=O)(=O)C1(C)CC1
• InChI: InChI=1S/C39H42ClF3N4O6S.CH4/c1-6-25-21-38(25,35(50)46-54(51,52)37(5)15-16-37)45-33(48)31-18-24-17-30(53-29-12-8-10-27(40)20-29)14-13-23(24)22-47(31)34(49)32(36(2,3)4)44-28-11-7-9-26(19-28)39(41,42)43;/h6-14,17,19-20,25,31-32,44H,1,15-16,18,21-22H2,2-5H3,(H,45,48)(H,46,50);1H4/t25-,31-,32-,38-;/m1./s1
• InChIKey: QWZZQXMLRNYYGU-OIYQKCQSSA-N
• XLogP: 7.63
• TPSA: 133.91 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	803.34
LogP ≤ 5	7.63
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3R)-6-(3-chlorophenoxy)-2-[(2S)-3,3-dimethyl-2-[3-(trifluoromethyl)anilino]butanoyl]-N-[(1R,2S)-2-ethenyl-1-[(1-methylcyclopropyl)sulfonylcarbamoyl]cyclopropyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide;methane?

The IUPAC name of (3R)-6-(3-chlorophenoxy)-2-[(2S)-3,3-dimethyl-2-[3-(trifluoromethyl)anilino]butanoyl]-N-[(1R,2S)-2-ethenyl-1-[(1-methylcyclopropyl)sulfonylcarbamoyl]cyclopropyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide;methane (CID 160542793) is (3R)-6-(3-chlorophenoxy)-2-[(2S)-3,3-dimethyl-2-[3-(trifluoromethyl)anilino]butanoyl]-N-[(1R,2S)-2-ethenyl-1-[(1-methylcyclopropyl)sulfonylcarbamoyl]cyclopropyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide;methane.

What is the SMILES notation for (3R)-6-(3-chlorophenoxy)-2-[(2S)-3,3-dimethyl-2-[3-(trifluoromethyl)anilino]butanoyl]-N-[(1R,2S)-2-ethenyl-1-[(1-methylcyclopropyl)sulfonylcarbamoyl]cyclopropyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide;methane?

The canonical SMILES for (3R)-6-(3-chlorophenoxy)-2-[(2S)-3,3-dimethyl-2-[3-(trifluoromethyl)anilino]butanoyl]-N-[(1R,2S)-2-ethenyl-1-[(1-methylcyclopropyl)sulfonylcarbamoyl]cyclopropyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide;methane is C.C=C[C@@H]1C[C@]1(NC(=O)[C@H]1Cc2cc(Oc3cccc(Cl)c3)ccc2CN1C(=O)[C@@H](Nc1cccc(C(F)(F)F)c1)C(C)(C)C)C(=O)NS(=O)(=O)C1(C)CC1.

What is the InChIKey of (3R)-6-(3-chlorophenoxy)-2-[(2S)-3,3-dimethyl-2-[3-(trifluoromethyl)anilino]butanoyl]-N-[(1R,2S)-2-ethenyl-1-[(1-methylcyclopropyl)sulfonylcarbamoyl]cyclopropyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide;methane?

The InChIKey is QWZZQXMLRNYYGU-OIYQKCQSSA-N. The full InChI is InChI=1S/C39H42ClF3N4O6S.CH4/c1-6-25-21-38(25,35(50)46-54(51,52)37(5)15-16-37)45-33(48)31-18-24-17-30(53-29-12-8-10-27(40)20-29)14-13-23(24)22-47(31)34(49)32(36(2,3)4)44-28-11-7-9-26(19-28)39(41,42)43;/h6-14,17,19-20,25,31-32,44H,1,15-16,18,21-22H2,2-5H3,(H,45,48)(H,46,50);1H4/t25-,31-,32-,38-;/m1./s1.

What are the key properties of (3R)-6-(3-chlorophenoxy)-2-[(2S)-3,3-dimethyl-2-[3-(trifluoromethyl)anilino]butanoyl]-N-[(1R,2S)-2-ethenyl-1-[(1-methylcyclopropyl)sulfonylcarbamoyl]cyclopropyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide;methane?

(3R)-6-(3-chlorophenoxy)-2-[(2S)-3,3-dimethyl-2-[3-(trifluoromethyl)anilino]butanoyl]-N-[(1R,2S)-2-ethenyl-1-[(1-methylcyclopropyl)sulfonylcarbamoyl]cyclopropyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide;methane has a molecular weight of 803.34 g/mol, XLogP of 7.63, 11 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (3R)-6-(3-chlorophenoxy)-2-[(2S)-3,3-dimethyl-2-[3-(trifluoromethyl)anilino]butanoyl]-N-[(1R,2S)-2-ethenyl-1-[(1-methylcyclopropyl)sulfonylcarbamoyl]cyclopropyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide;methane is sourced from PubChem (CID 160542793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).