N-(2,4-dimethoxyphenyl)-1-[[2-[(1R,3R)-2,2-dimethyl-3-(2-methyl-1H-indol-3-yl)cyclopropyl]acetyl]-[[4-(trifluoromethyl)phenyl]methyl]amino]cyclohexane-1-carboxamide

C39H44F3N3O4 — CID 99693049

About N-(2,4-dimethoxyphenyl)-1-[[2-[(1R,3R)-2,2-dimethyl-3-(2-methyl-1H-indol-3-yl)cyclopropyl]acetyl]-[[4-(trifluoromethyl)phenyl]methyl]amino]cyclohexane-1-carboxamide

N-(2,4-dimethoxyphenyl)-1-[[2-[(1R,3R)-2,2-dimethyl-3-(2-methyl-1H-indol-3-yl)cyclopropyl]acetyl]-[[4-(trifluoromethyl)phenyl]methyl]amino]cyclohexane-1-carboxamide (PubChem CID 99693049) has the molecular formula C39H44F3N3O4 and a molecular weight of 675.79 g/mol. Its IUPAC name is N-(2,4-dimethoxyphenyl)-1-[[2-[(1R,3R)-2,2-dimethyl-3-(2-methyl-1H-indol-3-yl)cyclopropyl]acetyl]-[[4-(trifluoromethyl)phenyl]methyl]amino]cyclohexane-1-carboxamide.

Molecular Properties

• Compound Name: N-(2,4-dimethoxyphenyl)-1-[[2-[(1R,3R)-2,2-dimethyl-3-(2-methyl-1H-indol-3-yl)cyclopropyl]acetyl]-[[4-(trifluoromethyl)phenyl]methyl]amino]cyclohexane-1-carboxamide
• PubChem CID: 99693049
• Molecular Formula: C39H44F3N3O4
• Molecular Weight: 675.79 g/mol
• Exact Mass: 675.33
• IUPAC Name: N-(2,4-dimethoxyphenyl)-1-[[2-[(1R,3R)-2,2-dimethyl-3-(2-methyl-1H-indol-3-yl)cyclopropyl]acetyl]-[[4-(trifluoromethyl)phenyl]methyl]amino]cyclohexane-1-carboxamide
• SMILES: COc1ccc(NC(=O)C2(N(Cc3ccc(C(F)(F)F)cc3)C(=O)C[C@@H]3[C@@H](c4c(C)[nH]c5ccccc45)C3(C)C)CCCCC2)c(OC)c1
• InChI: InChI=1S/C39H44F3N3O4/c1-24-34(28-11-7-8-12-30(28)43-24)35-29(37(35,2)3)22-33(46)45(23-25-13-15-26(16-14-25)39(40,41)42)38(19-9-6-10-20-38)36(47)44-31-18-17-27(48-4)21-32(31)49-5/h7-8,11-18,21,29,35,43H,6,9-10,19-20,22-23H2,1-5H3,(H,44,47)/t29-,35+/m1/s1
• InChIKey: WEWYRGXTYVCFGT-UYHPJTEGSA-N
• XLogP: 9.01
• TPSA: 83.66 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 10
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	675.79
LogP ≤ 5	9.01
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-(2,4-dimethoxyphenyl)-1-[[2-[(1R,3R)-2,2-dimethyl-3-(2-methyl-1H-indol-3-yl)cyclopropyl]acetyl]-[[4-(trifluoromethyl)phenyl]methyl]amino]cyclohexane-1-carboxamide?

The IUPAC name of N-(2,4-dimethoxyphenyl)-1-[[2-[(1R,3R)-2,2-dimethyl-3-(2-methyl-1H-indol-3-yl)cyclopropyl]acetyl]-[[4-(trifluoromethyl)phenyl]methyl]amino]cyclohexane-1-carboxamide (CID 99693049) is N-(2,4-dimethoxyphenyl)-1-[[2-[(1R,3R)-2,2-dimethyl-3-(2-methyl-1H-indol-3-yl)cyclopropyl]acetyl]-[[4-(trifluoromethyl)phenyl]methyl]amino]cyclohexane-1-carboxamide.

What is the SMILES notation for N-(2,4-dimethoxyphenyl)-1-[[2-[(1R,3R)-2,2-dimethyl-3-(2-methyl-1H-indol-3-yl)cyclopropyl]acetyl]-[[4-(trifluoromethyl)phenyl]methyl]amino]cyclohexane-1-carboxamide?

The canonical SMILES for N-(2,4-dimethoxyphenyl)-1-[[2-[(1R,3R)-2,2-dimethyl-3-(2-methyl-1H-indol-3-yl)cyclopropyl]acetyl]-[[4-(trifluoromethyl)phenyl]methyl]amino]cyclohexane-1-carboxamide is COc1ccc(NC(=O)C2(N(Cc3ccc(C(F)(F)F)cc3)C(=O)C[C@@H]3[C@@H](c4c(C)[nH]c5ccccc45)C3(C)C)CCCCC2)c(OC)c1.

What is the InChIKey of N-(2,4-dimethoxyphenyl)-1-[[2-[(1R,3R)-2,2-dimethyl-3-(2-methyl-1H-indol-3-yl)cyclopropyl]acetyl]-[[4-(trifluoromethyl)phenyl]methyl]amino]cyclohexane-1-carboxamide?

The InChIKey is WEWYRGXTYVCFGT-UYHPJTEGSA-N. The full InChI is InChI=1S/C39H44F3N3O4/c1-24-34(28-11-7-8-12-30(28)43-24)35-29(37(35,2)3)22-33(46)45(23-25-13-15-26(16-14-25)39(40,41)42)38(19-9-6-10-20-38)36(47)44-31-18-17-27(48-4)21-32(31)49-5/h7-8,11-18,21,29,35,43H,6,9-10,19-20,22-23H2,1-5H3,(H,44,47)/t29-,35+/m1/s1.

What are the key properties of N-(2,4-dimethoxyphenyl)-1-[[2-[(1R,3R)-2,2-dimethyl-3-(2-methyl-1H-indol-3-yl)cyclopropyl]acetyl]-[[4-(trifluoromethyl)phenyl]methyl]amino]cyclohexane-1-carboxamide?

N-(2,4-dimethoxyphenyl)-1-[[2-[(1R,3R)-2,2-dimethyl-3-(2-methyl-1H-indol-3-yl)cyclopropyl]acetyl]-[[4-(trifluoromethyl)phenyl]methyl]amino]cyclohexane-1-carboxamide has a molecular weight of 675.79 g/mol, XLogP of 9.01, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-(2,4-dimethoxyphenyl)-1-[[2-[(1R,3R)-2,2-dimethyl-3-(2-methyl-1H-indol-3-yl)cyclopropyl]acetyl]-[[4-(trifluoromethyl)phenyl]methyl]amino]cyclohexane-1-carboxamide is sourced from PubChem (CID 99693049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).