1-[3-[[4-butyl-1,1-dihydroxy-8-(trifluoromethyl)-4,5-dihydro-3H-1λ4,2-benzothiazepin-2-yl]methyl]phenyl]-5-[(1R,2R)-2-(1-methyltriazol-4-yl)cyclopropyl]pyrazole-4-carboxylic acid

C31H35F3N6O4S — CID 146422548

About 1-[3-[[4-butyl-1,1-dihydroxy-8-(trifluoromethyl)-4,5-dihydro-3H-1λ4,2-benzothiazepin-2-yl]methyl]phenyl]-5-[(1R,2R)-2-(1-methyltriazol-4-yl)cyclopropyl]pyrazole-4-carboxylic acid

1-[3-[[4-butyl-1,1-dihydroxy-8-(trifluoromethyl)-4,5-dihydro-3H-1λ4,2-benzothiazepin-2-yl]methyl]phenyl]-5-[(1R,2R)-2-(1-methyltriazol-4-yl)cyclopropyl]pyrazole-4-carboxylic acid (PubChem CID 146422548) has the molecular formula C31H35F3N6O4S and a molecular weight of 644.72 g/mol. Its IUPAC name is 1-[3-[[4-butyl-1,1-dihydroxy-8-(trifluoromethyl)-4,5-dihydro-3H-1λ4,2-benzothiazepin-2-yl]methyl]phenyl]-5-[(1R,2R)-2-(1-methyltriazol-4-yl)cyclopropyl]pyrazole-4-carboxylic acid.

Molecular Properties

• Compound Name: 1-[3-[[4-butyl-1,1-dihydroxy-8-(trifluoromethyl)-4,5-dihydro-3H-1λ4,2-benzothiazepin-2-yl]methyl]phenyl]-5-[(1R,2R)-2-(1-methyltriazol-4-yl)cyclopropyl]pyrazole-4-carboxylic acid
• PubChem CID: 146422548
• Molecular Formula: C31H35F3N6O4S
• Molecular Weight: 644.72 g/mol
• Exact Mass: 644.24
• IUPAC Name: 1-[3-[[4-butyl-1,1-dihydroxy-8-(trifluoromethyl)-4,5-dihydro-3H-1λ4,2-benzothiazepin-2-yl]methyl]phenyl]-5-[(1R,2R)-2-(1-methyltriazol-4-yl)cyclopropyl]pyrazole-4-carboxylic acid
• SMILES: CCCCC1Cc2ccc(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/C31H35F3N6O4S/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/h5,7-10,12-13,15,18-19,24-25,43-44H,3-4,6,11,14,16-17H2,1-2H3,(H,41,42)/t19?,24-,25-/m1/s1
• InChIKey: XWHAKXRSGCYSPU-UCAJRPBESA-N
• XLogP: 6.88
• TPSA: 129.53 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	644.72
LogP ≤ 5	6.88
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 1-[3-[[4-butyl-1,1-dihydroxy-8-(trifluoromethyl)-4,5-dihydro-3H-1λ4,2-benzothiazepin-2-yl]methyl]phenyl]-5-[(1R,2R)-2-(1-methyltriazol-4-yl)cyclopropyl]pyrazole-4-carboxylic acid?

The IUPAC name of 1-[3-[[4-butyl-1,1-dihydroxy-8-(trifluoromethyl)-4,5-dihydro-3H-1λ4,2-benzothiazepin-2-yl]methyl]phenyl]-5-[(1R,2R)-2-(1-methyltriazol-4-yl)cyclopropyl]pyrazole-4-carboxylic acid (CID 146422548) is 1-[3-[[4-butyl-1,1-dihydroxy-8-(trifluoromethyl)-4,5-dihydro-3H-1λ4,2-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-[[4-butyl-1,1-dihydroxy-8-(trifluoromethyl)-4,5-dihydro-3H-1λ4,2-benzothiazepin-2-yl]methyl]phenyl]-5-[(1R,2R)-2-(1-methyltriazol-4-yl)cyclopropyl]pyrazole-4-carboxylic acid?

The canonical SMILES for 1-[3-[[4-butyl-1,1-dihydroxy-8-(trifluoromethyl)-4,5-dihydro-3H-1λ4,2-benzothiazepin-2-yl]methyl]phenyl]-5-[(1R,2R)-2-(1-methyltriazol-4-yl)cyclopropyl]pyrazole-4-carboxylic acid is CCCCC1Cc2ccc(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-[[4-butyl-1,1-dihydroxy-8-(trifluoromethyl)-4,5-dihydro-3H-1λ4,2-benzothiazepin-2-yl]methyl]phenyl]-5-[(1R,2R)-2-(1-methyltriazol-4-yl)cyclopropyl]pyrazole-4-carboxylic acid?

The InChIKey is XWHAKXRSGCYSPU-UCAJRPBESA-N. The full InChI is InChI=1S/C31H35F3N6O4S/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/h5,7-10,12-13,15,18-19,24-25,43-44H,3-4,6,11,14,16-17H2,1-2H3,(H,41,42)/t19?,24-,25-/m1/s1.

What are the key properties of 1-[3-[[4-butyl-1,1-dihydroxy-8-(trifluoromethyl)-4,5-dihydro-3H-1λ4,2-benzothiazepin-2-yl]methyl]phenyl]-5-[(1R,2R)-2-(1-methyltriazol-4-yl)cyclopropyl]pyrazole-4-carboxylic acid?

1-[3-[[4-butyl-1,1-dihydroxy-8-(trifluoromethyl)-4,5-dihydro-3H-1λ4,2-benzothiazepin-2-yl]methyl]phenyl]-5-[(1R,2R)-2-(1-methyltriazol-4-yl)cyclopropyl]pyrazole-4-carboxylic acid has a molecular weight of 644.72 g/mol, XLogP of 6.88, 9 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-[[4-butyl-1,1-dihydroxy-8-(trifluoromethyl)-4,5-dihydro-3H-1λ4,2-benzothiazepin-2-yl]methyl]phenyl]-5-[(1R,2R)-2-(1-methyltriazol-4-yl)cyclopropyl]pyrazole-4-carboxylic acid is sourced from PubChem (CID 146422548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).