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

C38H43F3N4O2S — CID 99690131

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

N-[4-(dimethylamino)phenyl]-4-[[2-[(1S,3R)-2,2-dimethyl-3-(2-methyl-1H-indol-3-yl)cyclopropyl]acetyl]-[[4-(trifluoromethyl)phenyl]methyl]amino]thiane-4-carboxamide (PubChem CID 99690131) has the molecular formula C38H43F3N4O2S and a molecular weight of 676.85 g/mol. Its IUPAC name is N-[4-(dimethylamino)phenyl]-4-[[2-[(1S,3R)-2,2-dimethyl-3-(2-methyl-1H-indol-3-yl)cyclopropyl]acetyl]-[[4-(trifluoromethyl)phenyl]methyl]amino]thiane-4-carboxamide.

Molecular Properties

• Compound Name: N-[4-(dimethylamino)phenyl]-4-[[2-[(1S,3R)-2,2-dimethyl-3-(2-methyl-1H-indol-3-yl)cyclopropyl]acetyl]-[[4-(trifluoromethyl)phenyl]methyl]amino]thiane-4-carboxamide
• PubChem CID: 99690131
• Molecular Formula: C38H43F3N4O2S
• Molecular Weight: 676.85 g/mol
• Exact Mass: 676.31
• IUPAC Name: N-[4-(dimethylamino)phenyl]-4-[[2-[(1S,3R)-2,2-dimethyl-3-(2-methyl-1H-indol-3-yl)cyclopropyl]acetyl]-[[4-(trifluoromethyl)phenyl]methyl]amino]thiane-4-carboxamide
• SMILES: Cc1[nH]c2ccccc2c1[C@@H]1[C@H](CC(=O)N(Cc2ccc(C(F)(F)F)cc2)C2(C(=O)Nc3ccc(N(C)C)cc3)CCSCC2)C1(C)C
• InChI: InChI=1S/C38H43F3N4O2S/c1-24-33(29-8-6-7-9-31(29)42-24)34-30(36(34,2)3)22-32(46)45(23-25-10-12-26(13-11-25)38(39,40)41)37(18-20-48-21-19-37)35(47)43-27-14-16-28(17-15-27)44(4)5/h6-17,30,34,42H,18-23H2,1-5H3,(H,43,47)/t30-,34-/m0/s1
• InChIKey: VEBYBBLVDORSQW-NHZFLZHXSA-N
• XLogP: 8.62
• TPSA: 68.44 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	676.85
LogP ≤ 5	8.62
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of N-[4-(dimethylamino)phenyl]-4-[[2-[(1S,3R)-2,2-dimethyl-3-(2-methyl-1H-indol-3-yl)cyclopropyl]acetyl]-[[4-(trifluoromethyl)phenyl]methyl]amino]thiane-4-carboxamide (CID 99690131) is N-[4-(dimethylamino)phenyl]-4-[[2-[(1S,3R)-2,2-dimethyl-3-(2-methyl-1H-indol-3-yl)cyclopropyl]acetyl]-[[4-(trifluoromethyl)phenyl]methyl]amino]thiane-4-carboxamide.

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

The canonical SMILES for N-[4-(dimethylamino)phenyl]-4-[[2-[(1S,3R)-2,2-dimethyl-3-(2-methyl-1H-indol-3-yl)cyclopropyl]acetyl]-[[4-(trifluoromethyl)phenyl]methyl]amino]thiane-4-carboxamide is Cc1[nH]c2ccccc2c1[C@@H]1[C@H](CC(=O)N(Cc2ccc(C(F)(F)F)cc2)C2(C(=O)Nc3ccc(N(C)C)cc3)CCSCC2)C1(C)C.

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

The InChIKey is VEBYBBLVDORSQW-NHZFLZHXSA-N. The full InChI is InChI=1S/C38H43F3N4O2S/c1-24-33(29-8-6-7-9-31(29)42-24)34-30(36(34,2)3)22-32(46)45(23-25-10-12-26(13-11-25)38(39,40)41)37(18-20-48-21-19-37)35(47)43-27-14-16-28(17-15-27)44(4)5/h6-17,30,34,42H,18-23H2,1-5H3,(H,43,47)/t30-,34-/m0/s1.

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

N-[4-(dimethylamino)phenyl]-4-[[2-[(1S,3R)-2,2-dimethyl-3-(2-methyl-1H-indol-3-yl)cyclopropyl]acetyl]-[[4-(trifluoromethyl)phenyl]methyl]amino]thiane-4-carboxamide has a molecular weight of 676.85 g/mol, XLogP of 8.62, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-(dimethylamino)phenyl]-4-[[2-[(1S,3R)-2,2-dimethyl-3-(2-methyl-1H-indol-3-yl)cyclopropyl]acetyl]-[[4-(trifluoromethyl)phenyl]methyl]amino]thiane-4-carboxamide is sourced from PubChem (CID 99690131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).