4-[[2-[(1S,3S)-2,2-dimethyl-3-(2-methyl-1H-indol-3-yl)cyclopropyl]acetyl]-[[4-(trifluoromethyl)phenyl]methyl]amino]-N-(2,4,6-trimethylphenyl)thiane-4-carboxamide

C39H44F3N3O2S — CID 99690556

About 4-[[2-[(1S,3S)-2,2-dimethyl-3-(2-methyl-1H-indol-3-yl)cyclopropyl]acetyl]-[[4-(trifluoromethyl)phenyl]methyl]amino]-N-(2,4,6-trimethylphenyl)thiane-4-carboxamide

4-[[2-[(1S,3S)-2,2-dimethyl-3-(2-methyl-1H-indol-3-yl)cyclopropyl]acetyl]-[[4-(trifluoromethyl)phenyl]methyl]amino]-N-(2,4,6-trimethylphenyl)thiane-4-carboxamide (PubChem CID 99690556) has the molecular formula C39H44F3N3O2S and a molecular weight of 675.86 g/mol. Its IUPAC name is 4-[[2-[(1S,3S)-2,2-dimethyl-3-(2-methyl-1H-indol-3-yl)cyclopropyl]acetyl]-[[4-(trifluoromethyl)phenyl]methyl]amino]-N-(2,4,6-trimethylphenyl)thiane-4-carboxamide.

Molecular Properties

• Compound Name: 4-[[2-[(1S,3S)-2,2-dimethyl-3-(2-methyl-1H-indol-3-yl)cyclopropyl]acetyl]-[[4-(trifluoromethyl)phenyl]methyl]amino]-N-(2,4,6-trimethylphenyl)thiane-4-carboxamide
• PubChem CID: 99690556
• Molecular Formula: C39H44F3N3O2S
• Molecular Weight: 675.86 g/mol
• Exact Mass: 675.31
• IUPAC Name: 4-[[2-[(1S,3S)-2,2-dimethyl-3-(2-methyl-1H-indol-3-yl)cyclopropyl]acetyl]-[[4-(trifluoromethyl)phenyl]methyl]amino]-N-(2,4,6-trimethylphenyl)thiane-4-carboxamide
• SMILES: Cc1cc(C)c(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)CCSCC2)c(C)c1
• InChI: InChI=1S/C39H44F3N3O2S/c1-23-19-24(2)35(25(3)20-23)44-36(47)38(15-17-48-18-16-38)45(22-27-11-13-28(14-12-27)39(40,41)42)32(46)21-30-34(37(30,5)6)33-26(4)43-31-10-8-7-9-29(31)33/h7-14,19-20,30,34,43H,15-18,21-22H2,1-6H3,(H,44,47)/t30-,34+/m0/s1
• InChIKey: YFQCEHSIKFJDFH-BFGHFXMOSA-N
• XLogP: 9.48
• TPSA: 65.20 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 8
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	675.86
LogP ≤ 5	9.48
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[[2-[(1S,3S)-2,2-dimethyl-3-(2-methyl-1H-indol-3-yl)cyclopropyl]acetyl]-[[4-(trifluoromethyl)phenyl]methyl]amino]-N-(2,4,6-trimethylphenyl)thiane-4-carboxamide?

The IUPAC name of 4-[[2-[(1S,3S)-2,2-dimethyl-3-(2-methyl-1H-indol-3-yl)cyclopropyl]acetyl]-[[4-(trifluoromethyl)phenyl]methyl]amino]-N-(2,4,6-trimethylphenyl)thiane-4-carboxamide (CID 99690556) is 4-[[2-[(1S,3S)-2,2-dimethyl-3-(2-methyl-1H-indol-3-yl)cyclopropyl]acetyl]-[[4-(trifluoromethyl)phenyl]methyl]amino]-N-(2,4,6-trimethylphenyl)thiane-4-carboxamide.

What is the SMILES notation for 4-[[2-[(1S,3S)-2,2-dimethyl-3-(2-methyl-1H-indol-3-yl)cyclopropyl]acetyl]-[[4-(trifluoromethyl)phenyl]methyl]amino]-N-(2,4,6-trimethylphenyl)thiane-4-carboxamide?

The canonical SMILES for 4-[[2-[(1S,3S)-2,2-dimethyl-3-(2-methyl-1H-indol-3-yl)cyclopropyl]acetyl]-[[4-(trifluoromethyl)phenyl]methyl]amino]-N-(2,4,6-trimethylphenyl)thiane-4-carboxamide is Cc1cc(C)c(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)CCSCC2)c(C)c1.

What is the InChIKey of 4-[[2-[(1S,3S)-2,2-dimethyl-3-(2-methyl-1H-indol-3-yl)cyclopropyl]acetyl]-[[4-(trifluoromethyl)phenyl]methyl]amino]-N-(2,4,6-trimethylphenyl)thiane-4-carboxamide?

The InChIKey is YFQCEHSIKFJDFH-BFGHFXMOSA-N. The full InChI is InChI=1S/C39H44F3N3O2S/c1-23-19-24(2)35(25(3)20-23)44-36(47)38(15-17-48-18-16-38)45(22-27-11-13-28(14-12-27)39(40,41)42)32(46)21-30-34(37(30,5)6)33-26(4)43-31-10-8-7-9-29(31)33/h7-14,19-20,30,34,43H,15-18,21-22H2,1-6H3,(H,44,47)/t30-,34+/m0/s1.

What are the key properties of 4-[[2-[(1S,3S)-2,2-dimethyl-3-(2-methyl-1H-indol-3-yl)cyclopropyl]acetyl]-[[4-(trifluoromethyl)phenyl]methyl]amino]-N-(2,4,6-trimethylphenyl)thiane-4-carboxamide?

4-[[2-[(1S,3S)-2,2-dimethyl-3-(2-methyl-1H-indol-3-yl)cyclopropyl]acetyl]-[[4-(trifluoromethyl)phenyl]methyl]amino]-N-(2,4,6-trimethylphenyl)thiane-4-carboxamide has a molecular weight of 675.86 g/mol, XLogP of 9.48, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[2-[(1S,3S)-2,2-dimethyl-3-(2-methyl-1H-indol-3-yl)cyclopropyl]acetyl]-[[4-(trifluoromethyl)phenyl]methyl]amino]-N-(2,4,6-trimethylphenyl)thiane-4-carboxamide is sourced from PubChem (CID 99690556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).