[[(3aR,6S,7aR)-3a-(3,4-dimethoxyphenyl)-1-methyl-3,4,5,6,7,7a-hexahydro-2H-indol-6-yl]-[[3-fluoro-5-(trifluoromethyl)phenyl]carbamoyl]amino] 2,2,2-trifluoroacetate

C27H28F7N3O5 — CID 87979352

About [[(3aR,6S,7aR)-3a-(3,4-dimethoxyphenyl)-1-methyl-3,4,5,6,7,7a-hexahydro-2H-indol-6-yl]-[[3-fluoro-5-(trifluoromethyl)phenyl]carbamoyl]amino] 2,2,2-trifluoroacetate

[[(3aR,6S,7aR)-3a-(3,4-dimethoxyphenyl)-1-methyl-3,4,5,6,7,7a-hexahydro-2H-indol-6-yl]-[[3-fluoro-5-(trifluoromethyl)phenyl]carbamoyl]amino] 2,2,2-trifluoroacetate (PubChem CID 87979352) has the molecular formula C27H28F7N3O5 and a molecular weight of 607.52 g/mol. Its IUPAC name is [[(3aR,6S,7aR)-3a-(3,4-dimethoxyphenyl)-1-methyl-3,4,5,6,7,7a-hexahydro-2H-indol-6-yl]-[[3-fluoro-5-(trifluoromethyl)phenyl]carbamoyl]amino] 2,2,2-trifluoroacetate.

Molecular Properties

• Compound Name: [[(3aR,6S,7aR)-3a-(3,4-dimethoxyphenyl)-1-methyl-3,4,5,6,7,7a-hexahydro-2H-indol-6-yl]-[[3-fluoro-5-(trifluoromethyl)phenyl]carbamoyl]amino] 2,2,2-trifluoroacetate
• PubChem CID: 87979352
• Molecular Formula: C27H28F7N3O5
• Molecular Weight: 607.52 g/mol
• Exact Mass: 607.19
• IUPAC Name: [[(3aR,6S,7aR)-3a-(3,4-dimethoxyphenyl)-1-methyl-3,4,5,6,7,7a-hexahydro-2H-indol-6-yl]-[[3-fluoro-5-(trifluoromethyl)phenyl]carbamoyl]amino] 2,2,2-trifluoroacetate
• SMILES: COc1ccc([C@]23CC[C@H](N(OC(=O)C(F)(F)F)C(=O)Nc4cc(F)cc(C(F)(F)F)c4)C[C@H]2N(C)CC3)cc1OC
• InChI: InChI=1S/C27H28F7N3O5/c1-36-9-8-25(15-4-5-20(40-2)21(12-15)41-3)7-6-19(14-22(25)36)37(42-23(38)27(32,33)34)24(39)35-18-11-16(26(29,30)31)10-17(28)13-18/h4-5,10-13,19,22H,6-9,14H2,1-3H3,(H,35,39)/t19-,22+,25+/m0/s1
• InChIKey: ZGGFVFRAFNCHPG-UWUFEASWSA-N
• XLogP: 5.91
• TPSA: 80.34 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	607.52
LogP ≤ 5	5.91
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [[(3aR,6S,7aR)-3a-(3,4-dimethoxyphenyl)-1-methyl-3,4,5,6,7,7a-hexahydro-2H-indol-6-yl]-[[3-fluoro-5-(trifluoromethyl)phenyl]carbamoyl]amino] 2,2,2-trifluoroacetate?

The IUPAC name of [[(3aR,6S,7aR)-3a-(3,4-dimethoxyphenyl)-1-methyl-3,4,5,6,7,7a-hexahydro-2H-indol-6-yl]-[[3-fluoro-5-(trifluoromethyl)phenyl]carbamoyl]amino] 2,2,2-trifluoroacetate (CID 87979352) is [[(3aR,6S,7aR)-3a-(3,4-dimethoxyphenyl)-1-methyl-3,4,5,6,7,7a-hexahydro-2H-indol-6-yl]-[[3-fluoro-5-(trifluoromethyl)phenyl]carbamoyl]amino] 2,2,2-trifluoroacetate.

What is the SMILES notation for [[(3aR,6S,7aR)-3a-(3,4-dimethoxyphenyl)-1-methyl-3,4,5,6,7,7a-hexahydro-2H-indol-6-yl]-[[3-fluoro-5-(trifluoromethyl)phenyl]carbamoyl]amino] 2,2,2-trifluoroacetate?

The canonical SMILES for [[(3aR,6S,7aR)-3a-(3,4-dimethoxyphenyl)-1-methyl-3,4,5,6,7,7a-hexahydro-2H-indol-6-yl]-[[3-fluoro-5-(trifluoromethyl)phenyl]carbamoyl]amino] 2,2,2-trifluoroacetate is COc1ccc([C@]23CC[C@H](N(OC(=O)C(F)(F)F)C(=O)Nc4cc(F)cc(C(F)(F)F)c4)C[C@H]2N(C)CC3)cc1OC.

What is the InChIKey of [[(3aR,6S,7aR)-3a-(3,4-dimethoxyphenyl)-1-methyl-3,4,5,6,7,7a-hexahydro-2H-indol-6-yl]-[[3-fluoro-5-(trifluoromethyl)phenyl]carbamoyl]amino] 2,2,2-trifluoroacetate?

The InChIKey is ZGGFVFRAFNCHPG-UWUFEASWSA-N. The full InChI is InChI=1S/C27H28F7N3O5/c1-36-9-8-25(15-4-5-20(40-2)21(12-15)41-3)7-6-19(14-22(25)36)37(42-23(38)27(32,33)34)24(39)35-18-11-16(26(29,30)31)10-17(28)13-18/h4-5,10-13,19,22H,6-9,14H2,1-3H3,(H,35,39)/t19-,22+,25+/m0/s1.

What are the key properties of [[(3aR,6S,7aR)-3a-(3,4-dimethoxyphenyl)-1-methyl-3,4,5,6,7,7a-hexahydro-2H-indol-6-yl]-[[3-fluoro-5-(trifluoromethyl)phenyl]carbamoyl]amino] 2,2,2-trifluoroacetate?

[[(3aR,6S,7aR)-3a-(3,4-dimethoxyphenyl)-1-methyl-3,4,5,6,7,7a-hexahydro-2H-indol-6-yl]-[[3-fluoro-5-(trifluoromethyl)phenyl]carbamoyl]amino] 2,2,2-trifluoroacetate has a molecular weight of 607.52 g/mol, XLogP of 5.91, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [[(3aR,6S,7aR)-3a-(3,4-dimethoxyphenyl)-1-methyl-3,4,5,6,7,7a-hexahydro-2H-indol-6-yl]-[[3-fluoro-5-(trifluoromethyl)phenyl]carbamoyl]amino] 2,2,2-trifluoroacetate is sourced from PubChem (CID 87979352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).