(3R)-3-amino-N-[(4-fluorophenyl)methyl]-4-oxo-5-[[4-(trifluoromethoxy)phenyl]methyl]-2,3-dihydro-1,5-benzothiazepine-7-carboxamide

C25H21F4N3O3S — CID 134608806

About (3R)-3-amino-N-[(4-fluorophenyl)methyl]-4-oxo-5-[[4-(trifluoromethoxy)phenyl]methyl]-2,3-dihydro-1,5-benzothiazepine-7-carboxamide

(3R)-3-amino-N-[(4-fluorophenyl)methyl]-4-oxo-5-[[4-(trifluoromethoxy)phenyl]methyl]-2,3-dihydro-1,5-benzothiazepine-7-carboxamide (PubChem CID 134608806) has the molecular formula C25H21F4N3O3S and a molecular weight of 519.52 g/mol. Its IUPAC name is (3R)-3-amino-N-[(4-fluorophenyl)methyl]-4-oxo-5-[[4-(trifluoromethoxy)phenyl]methyl]-2,3-dihydro-1,5-benzothiazepine-7-carboxamide.

Molecular Properties

• Compound Name: (3R)-3-amino-N-[(4-fluorophenyl)methyl]-4-oxo-5-[[4-(trifluoromethoxy)phenyl]methyl]-2,3-dihydro-1,5-benzothiazepine-7-carboxamide
• PubChem CID: 134608806
• Molecular Formula: C25H21F4N3O3S
• Molecular Weight: 519.52 g/mol
• Exact Mass: 519.12
• IUPAC Name: (3R)-3-amino-N-[(4-fluorophenyl)methyl]-4-oxo-5-[[4-(trifluoromethoxy)phenyl]methyl]-2,3-dihydro-1,5-benzothiazepine-7-carboxamide
• SMILES: N[C@H]1CSc2ccc(C(=O)NCc3ccc(F)cc3)cc2N(Cc2ccc(OC(F)(F)F)cc2)C1=O
• InChI: InChI=1S/C25H21F4N3O3S/c26-18-6-1-15(2-7-18)12-31-23(33)17-5-10-22-21(11-17)32(24(34)20(30)14-36-22)13-16-3-8-19(9-4-16)35-25(27,28)29/h1-11,20H,12-14,30H2,(H,31,33)/t20-/m0/s1
• InChIKey: MCSWTUAEWXTFKE-FQEVSTJZSA-N
• XLogP: 4.62
• TPSA: 84.66 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	519.52
LogP ≤ 5	4.62
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (3R)-3-amino-N-[(4-fluorophenyl)methyl]-4-oxo-5-[[4-(trifluoromethoxy)phenyl]methyl]-2,3-dihydro-1,5-benzothiazepine-7-carboxamide?

The IUPAC name of (3R)-3-amino-N-[(4-fluorophenyl)methyl]-4-oxo-5-[[4-(trifluoromethoxy)phenyl]methyl]-2,3-dihydro-1,5-benzothiazepine-7-carboxamide (CID 134608806) is (3R)-3-amino-N-[(4-fluorophenyl)methyl]-4-oxo-5-[[4-(trifluoromethoxy)phenyl]methyl]-2,3-dihydro-1,5-benzothiazepine-7-carboxamide.

What is the SMILES notation for (3R)-3-amino-N-[(4-fluorophenyl)methyl]-4-oxo-5-[[4-(trifluoromethoxy)phenyl]methyl]-2,3-dihydro-1,5-benzothiazepine-7-carboxamide?

The canonical SMILES for (3R)-3-amino-N-[(4-fluorophenyl)methyl]-4-oxo-5-[[4-(trifluoromethoxy)phenyl]methyl]-2,3-dihydro-1,5-benzothiazepine-7-carboxamide is N[C@H]1CSc2ccc(C(=O)NCc3ccc(F)cc3)cc2N(Cc2ccc(OC(F)(F)F)cc2)C1=O.

What is the InChIKey of (3R)-3-amino-N-[(4-fluorophenyl)methyl]-4-oxo-5-[[4-(trifluoromethoxy)phenyl]methyl]-2,3-dihydro-1,5-benzothiazepine-7-carboxamide?

The InChIKey is MCSWTUAEWXTFKE-FQEVSTJZSA-N. The full InChI is InChI=1S/C25H21F4N3O3S/c26-18-6-1-15(2-7-18)12-31-23(33)17-5-10-22-21(11-17)32(24(34)20(30)14-36-22)13-16-3-8-19(9-4-16)35-25(27,28)29/h1-11,20H,12-14,30H2,(H,31,33)/t20-/m0/s1.

What are the key properties of (3R)-3-amino-N-[(4-fluorophenyl)methyl]-4-oxo-5-[[4-(trifluoromethoxy)phenyl]methyl]-2,3-dihydro-1,5-benzothiazepine-7-carboxamide?

(3R)-3-amino-N-[(4-fluorophenyl)methyl]-4-oxo-5-[[4-(trifluoromethoxy)phenyl]methyl]-2,3-dihydro-1,5-benzothiazepine-7-carboxamide has a molecular weight of 519.52 g/mol, XLogP of 4.62, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (3R)-3-amino-N-[(4-fluorophenyl)methyl]-4-oxo-5-[[4-(trifluoromethoxy)phenyl]methyl]-2,3-dihydro-1,5-benzothiazepine-7-carboxamide is sourced from PubChem (CID 134608806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).