1-[3-[[(4S)-4-butyl-1,1-dioxo-8-(trifluoromethyl)-4,5-dihydro-3H-1λ6,2-benzothiazepin-2-yl]methyl]phenyl]-5-[(1R,2R)-2-(1-methyltriazol-4-yl)cyclopropyl]pyrazole-4-carboxylic acid

C31H33F3N6O4S — CID 146422547

About 1-[3-[[(4S)-4-butyl-1,1-dioxo-8-(trifluoromethyl)-4,5-dihydro-3H-1λ6,2-benzothiazepin-2-yl]methyl]phenyl]-5-[(1R,2R)-2-(1-methyltriazol-4-yl)cyclopropyl]pyrazole-4-carboxylic acid

1-[3-[[(4S)-4-butyl-1,1-dioxo-8-(trifluoromethyl)-4,5-dihydro-3H-1λ6,2-benzothiazepin-2-yl]methyl]phenyl]-5-[(1R,2R)-2-(1-methyltriazol-4-yl)cyclopropyl]pyrazole-4-carboxylic acid (PubChem CID 146422547) has the molecular formula C31H33F3N6O4S and a molecular weight of 642.70 g/mol. Its IUPAC name is 1-[3-[[(4S)-4-butyl-1,1-dioxo-8-(trifluoromethyl)-4,5-dihydro-3H-1λ6,2-benzothiazepin-2-yl]methyl]phenyl]-5-[(1R,2R)-2-(1-methyltriazol-4-yl)cyclopropyl]pyrazole-4-carboxylic acid.

Molecular Properties

• Compound Name: 1-[3-[[(4S)-4-butyl-1,1-dioxo-8-(trifluoromethyl)-4,5-dihydro-3H-1λ6,2-benzothiazepin-2-yl]methyl]phenyl]-5-[(1R,2R)-2-(1-methyltriazol-4-yl)cyclopropyl]pyrazole-4-carboxylic acid
• PubChem CID: 146422547
• Molecular Formula: C31H33F3N6O4S
• Molecular Weight: 642.70 g/mol
• Exact Mass: 642.22
• IUPAC Name: 1-[3-[[(4S)-4-butyl-1,1-dioxo-8-(trifluoromethyl)-4,5-dihydro-3H-1λ6,2-benzothiazepin-2-yl]methyl]phenyl]-5-[(1R,2R)-2-(1-methyltriazol-4-yl)cyclopropyl]pyrazole-4-carboxylic acid
• SMILES: CCCC[C@H]1Cc2ccc(C(F)(F)F)cc2S(=O)(=O)N(Cc2cccc(-n3ncc(C(=O)O)c3[C@@H]3C[C@H]3c3cn(C)nn3)c2)C1
• InChI: InChI=1S/C31H33F3N6O4S/c1-3-4-6-19-11-21-9-10-22(31(32,33)34)13-28(21)45(43,44)39(16-19)17-20-7-5-8-23(12-20)40-29(26(15-35-40)30(41)42)25-14-24(25)27-18-38(2)37-36-27/h5,7-10,12-13,15,18-19,24-25H,3-4,6,11,14,16-17H2,1-2H3,(H,41,42)/t19-,24+,25+/m0/s1
• InChIKey: RQEGCGGTZQYBJZ-QTLGCAHFSA-N
• XLogP: 5.54
• TPSA: 123.21 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	642.70
LogP ≤ 5	5.54
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 1-[3-[[(4S)-4-butyl-1,1-dioxo-8-(trifluoromethyl)-4,5-dihydro-3H-1λ6,2-benzothiazepin-2-yl]methyl]phenyl]-5-[(1R,2R)-2-(1-methyltriazol-4-yl)cyclopropyl]pyrazole-4-carboxylic acid?

The IUPAC name of 1-[3-[[(4S)-4-butyl-1,1-dioxo-8-(trifluoromethyl)-4,5-dihydro-3H-1λ6,2-benzothiazepin-2-yl]methyl]phenyl]-5-[(1R,2R)-2-(1-methyltriazol-4-yl)cyclopropyl]pyrazole-4-carboxylic acid (CID 146422547) is 1-[3-[[(4S)-4-butyl-1,1-dioxo-8-(trifluoromethyl)-4,5-dihydro-3H-1λ6,2-benzothiazepin-2-yl]methyl]phenyl]-5-[(1R,2R)-2-(1-methyltriazol-4-yl)cyclopropyl]pyrazole-4-carboxylic acid.

What is the SMILES notation for 1-[3-[[(4S)-4-butyl-1,1-dioxo-8-(trifluoromethyl)-4,5-dihydro-3H-1λ6,2-benzothiazepin-2-yl]methyl]phenyl]-5-[(1R,2R)-2-(1-methyltriazol-4-yl)cyclopropyl]pyrazole-4-carboxylic acid?

The canonical SMILES for 1-[3-[[(4S)-4-butyl-1,1-dioxo-8-(trifluoromethyl)-4,5-dihydro-3H-1λ6,2-benzothiazepin-2-yl]methyl]phenyl]-5-[(1R,2R)-2-(1-methyltriazol-4-yl)cyclopropyl]pyrazole-4-carboxylic acid is CCCC[C@H]1Cc2ccc(C(F)(F)F)cc2S(=O)(=O)N(Cc2cccc(-n3ncc(C(=O)O)c3[C@@H]3C[C@H]3c3cn(C)nn3)c2)C1.

What is the InChIKey of 1-[3-[[(4S)-4-butyl-1,1-dioxo-8-(trifluoromethyl)-4,5-dihydro-3H-1λ6,2-benzothiazepin-2-yl]methyl]phenyl]-5-[(1R,2R)-2-(1-methyltriazol-4-yl)cyclopropyl]pyrazole-4-carboxylic acid?

The InChIKey is RQEGCGGTZQYBJZ-QTLGCAHFSA-N. The full InChI is InChI=1S/C31H33F3N6O4S/c1-3-4-6-19-11-21-9-10-22(31(32,33)34)13-28(21)45(43,44)39(16-19)17-20-7-5-8-23(12-20)40-29(26(15-35-40)30(41)42)25-14-24(25)27-18-38(2)37-36-27/h5,7-10,12-13,15,18-19,24-25H,3-4,6,11,14,16-17H2,1-2H3,(H,41,42)/t19-,24+,25+/m0/s1.

What are the key properties of 1-[3-[[(4S)-4-butyl-1,1-dioxo-8-(trifluoromethyl)-4,5-dihydro-3H-1λ6,2-benzothiazepin-2-yl]methyl]phenyl]-5-[(1R,2R)-2-(1-methyltriazol-4-yl)cyclopropyl]pyrazole-4-carboxylic acid?

1-[3-[[(4S)-4-butyl-1,1-dioxo-8-(trifluoromethyl)-4,5-dihydro-3H-1λ6,2-benzothiazepin-2-yl]methyl]phenyl]-5-[(1R,2R)-2-(1-methyltriazol-4-yl)cyclopropyl]pyrazole-4-carboxylic acid has a molecular weight of 642.70 g/mol, XLogP of 5.54, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-[[(4S)-4-butyl-1,1-dioxo-8-(trifluoromethyl)-4,5-dihydro-3H-1λ6,2-benzothiazepin-2-yl]methyl]phenyl]-5-[(1R,2R)-2-(1-methyltriazol-4-yl)cyclopropyl]pyrazole-4-carboxylic acid is sourced from PubChem (CID 146422547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).