(3R)-3-amino-5-[(4-cyanophenyl)methyl]-8-fluoro-1,4-dioxo-N-(4,4,4-trifluorobutyl)-2,3-dihydro-1λ4,5-benzothiazepine-7-carboxamide

C22H20F4N4O3S — CID 145147813

IUPAC(3R)-3-amino-5-[(4-cyanophenyl)methyl]-8-fluoro-1,4-dioxo-N-(4,4,4-trifluorobutyl)-2,3-dihydro-1λ4,5-benzothiazepine-7-carboxamide
SMILESN#Cc1ccc(CN2C(=O)[C@@H](N)CS(=O)c3cc(F)c(C(=O)NCCCC(F)(F)F)cc32)cc1
InChIInChI=1S/C22H20F4N4O3S/c23-16-9-19-18(8-15(16)20(31)29-7-1-6-22(24,25)26)30(21(32)17(28)12-34(19)33)11-14-4-2-13(10-27)3-5-14/h2-5,8-9,17H,1,6-7,11-12,28H2,(H,29,31)/t17-,34?/m0/s1
InChIKeyHIUNDWLPSRPGOM-PJEDDKAUSA-N
MW496.49 g/mol
LogP2.75
Rot. Bonds6

About (3R)-3-amino-5-[(4-cyanophenyl)methyl]-8-fluoro-1,4-dioxo-N-(4,4,4-trifluorobutyl)-2,3-dihydro-1λ4,5-benzothiazepine-7-carboxamide

(3R)-3-amino-5-[(4-cyanophenyl)methyl]-8-fluoro-1,4-dioxo-N-(4,4,4-trifluorobutyl)-2,3-dihydro-1λ4,5-benzothiazepine-7-carboxamide (PubChem CID 145147813) has the molecular formula C22H20F4N4O3S and a molecular weight of 496.49 g/mol. Its IUPAC name is (3R)-3-amino-5-[(4-cyanophenyl)methyl]-8-fluoro-1,4-dioxo-N-(4,4,4-trifluorobutyl)-2,3-dihydro-1λ4,5-benzothiazepine-7-carboxamide.

Molecular Properties

Compound Name(3R)-3-amino-5-[(4-cyanophenyl)methyl]-8-fluoro-1,4-dioxo-N-(4,4,4-trifluorobutyl)-2,3-dihydro-1λ4,5-benzothiazepine-7-carboxamide
PubChem CID145147813
Molecular FormulaC22H20F4N4O3S
Molecular Weight496.49 g/mol
Exact Mass496.12
IUPAC Name(3R)-3-amino-5-[(4-cyanophenyl)methyl]-8-fluoro-1,4-dioxo-N-(4,4,4-trifluorobutyl)-2,3-dihydro-1λ4,5-benzothiazepine-7-carboxamide
SMILESN#Cc1ccc(CN2C(=O)[C@@H](N)CS(=O)c3cc(F)c(C(=O)NCCCC(F)(F)F)cc32)cc1
InChIInChI=1S/C22H20F4N4O3S/c23-16-9-19-18(8-15(16)20(31)29-7-1-6-22(24,25)26)30(21(32)17(28)12-34(19)33)11-14-4-2-13(10-27)3-5-14/h2-5,8-9,17H,1,6-7,11-12,28H2,(H,29,31)/t17-,34?/m0/s1
InChIKeyHIUNDWLPSRPGOM-PJEDDKAUSA-N
XLogP2.75
TPSA116.29 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.49
LogP ≤ 52.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze (3R)-3-amino-5-[(4-cyanophenyl)methyl]-8-fluoro-1,4-dioxo-N-(4,4,4-trifluorobutyl)-2,3-dihydro-1λ4,5-benzothiazepine-7-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3R)-3-amino-5-[(4-cyanophenyl)methyl]-8-fluoro-1,4-dioxo-N-(4,4,4-trifluorobutyl)-2,3-dihydro-1λ4,5-benzothiazepine-7-carboxamide?
The IUPAC name of (3R)-3-amino-5-[(4-cyanophenyl)methyl]-8-fluoro-1,4-dioxo-N-(4,4,4-trifluorobutyl)-2,3-dihydro-1λ4,5-benzothiazepine-7-carboxamide (CID 145147813) is (3R)-3-amino-5-[(4-cyanophenyl)methyl]-8-fluoro-1,4-dioxo-N-(4,4,4-trifluorobutyl)-2,3-dihydro-1λ4,5-benzothiazepine-7-carboxamide.
What is the SMILES notation for (3R)-3-amino-5-[(4-cyanophenyl)methyl]-8-fluoro-1,4-dioxo-N-(4,4,4-trifluorobutyl)-2,3-dihydro-1λ4,5-benzothiazepine-7-carboxamide?
The canonical SMILES for (3R)-3-amino-5-[(4-cyanophenyl)methyl]-8-fluoro-1,4-dioxo-N-(4,4,4-trifluorobutyl)-2,3-dihydro-1λ4,5-benzothiazepine-7-carboxamide is N#Cc1ccc(CN2C(=O)[C@@H](N)CS(=O)c3cc(F)c(C(=O)NCCCC(F)(F)F)cc32)cc1.
What is the InChIKey of (3R)-3-amino-5-[(4-cyanophenyl)methyl]-8-fluoro-1,4-dioxo-N-(4,4,4-trifluorobutyl)-2,3-dihydro-1λ4,5-benzothiazepine-7-carboxamide?
The InChIKey is HIUNDWLPSRPGOM-PJEDDKAUSA-N. The full InChI is InChI=1S/C22H20F4N4O3S/c23-16-9-19-18(8-15(16)20(31)29-7-1-6-22(24,25)26)30(21(32)17(28)12-34(19)33)11-14-4-2-13(10-27)3-5-14/h2-5,8-9,17H,1,6-7,11-12,28H2,(H,29,31)/t17-,34?/m0/s1.
What are the key properties of (3R)-3-amino-5-[(4-cyanophenyl)methyl]-8-fluoro-1,4-dioxo-N-(4,4,4-trifluorobutyl)-2,3-dihydro-1λ4,5-benzothiazepine-7-carboxamide?
(3R)-3-amino-5-[(4-cyanophenyl)methyl]-8-fluoro-1,4-dioxo-N-(4,4,4-trifluorobutyl)-2,3-dihydro-1λ4,5-benzothiazepine-7-carboxamide has a molecular weight of 496.49 g/mol, XLogP of 2.75, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-amino-5-[(4-cyanophenyl)methyl]-8-fluoro-1,4-dioxo-N-(4,4,4-trifluorobutyl)-2,3-dihydro-1λ4,5-benzothiazepine-7-carboxamide is sourced from PubChem (CID 145147813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).