(3R)-N-[5-carbamoyl-1-[[3-(trifluoromethyl)phenyl]methyl]benzimidazol-2-yl]-7-chloro-5-oxo-3,4-dihydro-2H-1,4-benzothiazepine-3-carboxamide

C26H19ClF3N5O3S — CID 102306939

About (3R)-N-[5-carbamoyl-1-[[3-(trifluoromethyl)phenyl]methyl]benzimidazol-2-yl]-7-chloro-5-oxo-3,4-dihydro-2H-1,4-benzothiazepine-3-carboxamide

(3R)-N-[5-carbamoyl-1-[[3-(trifluoromethyl)phenyl]methyl]benzimidazol-2-yl]-7-chloro-5-oxo-3,4-dihydro-2H-1,4-benzothiazepine-3-carboxamide (PubChem CID 102306939) has the molecular formula C26H19ClF3N5O3S and a molecular weight of 573.98 g/mol. Its IUPAC name is (3R)-N-[5-carbamoyl-1-[[3-(trifluoromethyl)phenyl]methyl]benzimidazol-2-yl]-7-chloro-5-oxo-3,4-dihydro-2H-1,4-benzothiazepine-3-carboxamide.

Molecular Properties

• Compound Name: (3R)-N-[5-carbamoyl-1-[[3-(trifluoromethyl)phenyl]methyl]benzimidazol-2-yl]-7-chloro-5-oxo-3,4-dihydro-2H-1,4-benzothiazepine-3-carboxamide
• PubChem CID: 102306939
• Molecular Formula: C26H19ClF3N5O3S
• Molecular Weight: 573.98 g/mol
• Exact Mass: 573.08
• IUPAC Name: (3R)-N-[5-carbamoyl-1-[[3-(trifluoromethyl)phenyl]methyl]benzimidazol-2-yl]-7-chloro-5-oxo-3,4-dihydro-2H-1,4-benzothiazepine-3-carboxamide
• SMILES: NC(=O)c1ccc2c(c1)nc(NC(=O)[C@@H]1CSc3ccc(Cl)cc3C(=O)N1)n2Cc1cccc(C(F)(F)F)c1
• InChI: InChI=1S/C26H19ClF3N5O3S/c27-16-5-7-21-17(10-16)23(37)32-19(12-39-21)24(38)34-25-33-18-9-14(22(31)36)4-6-20(18)35(25)11-13-2-1-3-15(8-13)26(28,29)30/h1-10,19H,11-12H2,(H2,31,36)(H,32,37)(H,33,34,38)/t19-/m0/s1
• InChIKey: JRNBLVPZXBFSMW-IBGZPJMESA-N
• XLogP: 4.70
• TPSA: 119.11 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	573.98
LogP ≤ 5	4.70
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (3R)-N-[5-carbamoyl-1-[[3-(trifluoromethyl)phenyl]methyl]benzimidazol-2-yl]-7-chloro-5-oxo-3,4-dihydro-2H-1,4-benzothiazepine-3-carboxamide?

The IUPAC name of (3R)-N-[5-carbamoyl-1-[[3-(trifluoromethyl)phenyl]methyl]benzimidazol-2-yl]-7-chloro-5-oxo-3,4-dihydro-2H-1,4-benzothiazepine-3-carboxamide (CID 102306939) is (3R)-N-[5-carbamoyl-1-[[3-(trifluoromethyl)phenyl]methyl]benzimidazol-2-yl]-7-chloro-5-oxo-3,4-dihydro-2H-1,4-benzothiazepine-3-carboxamide.

What is the SMILES notation for (3R)-N-[5-carbamoyl-1-[[3-(trifluoromethyl)phenyl]methyl]benzimidazol-2-yl]-7-chloro-5-oxo-3,4-dihydro-2H-1,4-benzothiazepine-3-carboxamide?

The canonical SMILES for (3R)-N-[5-carbamoyl-1-[[3-(trifluoromethyl)phenyl]methyl]benzimidazol-2-yl]-7-chloro-5-oxo-3,4-dihydro-2H-1,4-benzothiazepine-3-carboxamide is NC(=O)c1ccc2c(c1)nc(NC(=O)[C@@H]1CSc3ccc(Cl)cc3C(=O)N1)n2Cc1cccc(C(F)(F)F)c1.

What is the InChIKey of (3R)-N-[5-carbamoyl-1-[[3-(trifluoromethyl)phenyl]methyl]benzimidazol-2-yl]-7-chloro-5-oxo-3,4-dihydro-2H-1,4-benzothiazepine-3-carboxamide?

The InChIKey is JRNBLVPZXBFSMW-IBGZPJMESA-N. The full InChI is InChI=1S/C26H19ClF3N5O3S/c27-16-5-7-21-17(10-16)23(37)32-19(12-39-21)24(38)34-25-33-18-9-14(22(31)36)4-6-20(18)35(25)11-13-2-1-3-15(8-13)26(28,29)30/h1-10,19H,11-12H2,(H2,31,36)(H,32,37)(H,33,34,38)/t19-/m0/s1.

What are the key properties of (3R)-N-[5-carbamoyl-1-[[3-(trifluoromethyl)phenyl]methyl]benzimidazol-2-yl]-7-chloro-5-oxo-3,4-dihydro-2H-1,4-benzothiazepine-3-carboxamide?

(3R)-N-[5-carbamoyl-1-[[3-(trifluoromethyl)phenyl]methyl]benzimidazol-2-yl]-7-chloro-5-oxo-3,4-dihydro-2H-1,4-benzothiazepine-3-carboxamide has a molecular weight of 573.98 g/mol, XLogP of 4.70, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (3R)-N-[5-carbamoyl-1-[[3-(trifluoromethyl)phenyl]methyl]benzimidazol-2-yl]-7-chloro-5-oxo-3,4-dihydro-2H-1,4-benzothiazepine-3-carboxamide is sourced from PubChem (CID 102306939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).