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

C21H20ClF4N3O3S — CID 134609010

IUPAC(1R,3R)-3-amino-5-[(4-chlorophenyl)methyl]-8-fluoro-1,4-dioxo-N-(4,4,4-trifluorobutyl)-2,3-dihydro-1λ4,5-benzothiazepine-7-carboxamide
SMILESN[C@H]1C[S@@](=O)c2cc(F)c(C(=O)NCCCC(F)(F)F)cc2N(Cc2ccc(Cl)cc2)C1=O
InChIInChI=1S/C21H20ClF4N3O3S/c22-13-4-2-12(3-5-13)10-29-17-8-14(19(30)28-7-1-6-21(24,25)26)15(23)9-18(17)33(32)11-16(27)20(29)31/h2-5,8-9,16H,1,6-7,10-11,27H2,(H,28,30)/t16-,33+/m0/s1
InChIKeyYXJRBDPFDTWYOP-AESQFQPQSA-N
MW505.92 g/mol
LogP3.53
Rot. Bonds6

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

(1R,3R)-3-amino-5-[(4-chlorophenyl)methyl]-8-fluoro-1,4-dioxo-N-(4,4,4-trifluorobutyl)-2,3-dihydro-1λ4,5-benzothiazepine-7-carboxamide (PubChem CID 134609010) has the molecular formula C21H20ClF4N3O3S and a molecular weight of 505.92 g/mol. Its IUPAC name is (1R,3R)-3-amino-5-[(4-chlorophenyl)methyl]-8-fluoro-1,4-dioxo-N-(4,4,4-trifluorobutyl)-2,3-dihydro-1λ4,5-benzothiazepine-7-carboxamide.

Molecular Properties

Compound Name(1R,3R)-3-amino-5-[(4-chlorophenyl)methyl]-8-fluoro-1,4-dioxo-N-(4,4,4-trifluorobutyl)-2,3-dihydro-1λ4,5-benzothiazepine-7-carboxamide
PubChem CID134609010
Molecular FormulaC21H20ClF4N3O3S
Molecular Weight505.92 g/mol
Exact Mass505.09
IUPAC Name(1R,3R)-3-amino-5-[(4-chlorophenyl)methyl]-8-fluoro-1,4-dioxo-N-(4,4,4-trifluorobutyl)-2,3-dihydro-1λ4,5-benzothiazepine-7-carboxamide
SMILESN[C@H]1C[S@@](=O)c2cc(F)c(C(=O)NCCCC(F)(F)F)cc2N(Cc2ccc(Cl)cc2)C1=O
InChIInChI=1S/C21H20ClF4N3O3S/c22-13-4-2-12(3-5-13)10-29-17-8-14(19(30)28-7-1-6-21(24,25)26)15(23)9-18(17)33(32)11-16(27)20(29)31/h2-5,8-9,16H,1,6-7,10-11,27H2,(H,28,30)/t16-,33+/m0/s1
InChIKeyYXJRBDPFDTWYOP-AESQFQPQSA-N
XLogP3.53
TPSA92.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500505.92
LogP ≤ 53.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (1R,3R)-3-amino-5-[(4-chlorophenyl)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 (1R,3R)-3-amino-5-[(4-chlorophenyl)methyl]-8-fluoro-1,4-dioxo-N-(4,4,4-trifluorobutyl)-2,3-dihydro-1λ4,5-benzothiazepine-7-carboxamide?
The IUPAC name of (1R,3R)-3-amino-5-[(4-chlorophenyl)methyl]-8-fluoro-1,4-dioxo-N-(4,4,4-trifluorobutyl)-2,3-dihydro-1λ4,5-benzothiazepine-7-carboxamide (CID 134609010) is (1R,3R)-3-amino-5-[(4-chlorophenyl)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 (1R,3R)-3-amino-5-[(4-chlorophenyl)methyl]-8-fluoro-1,4-dioxo-N-(4,4,4-trifluorobutyl)-2,3-dihydro-1λ4,5-benzothiazepine-7-carboxamide?
The canonical SMILES for (1R,3R)-3-amino-5-[(4-chlorophenyl)methyl]-8-fluoro-1,4-dioxo-N-(4,4,4-trifluorobutyl)-2,3-dihydro-1λ4,5-benzothiazepine-7-carboxamide is N[C@H]1C[S@@](=O)c2cc(F)c(C(=O)NCCCC(F)(F)F)cc2N(Cc2ccc(Cl)cc2)C1=O.
What is the InChIKey of (1R,3R)-3-amino-5-[(4-chlorophenyl)methyl]-8-fluoro-1,4-dioxo-N-(4,4,4-trifluorobutyl)-2,3-dihydro-1λ4,5-benzothiazepine-7-carboxamide?
The InChIKey is YXJRBDPFDTWYOP-AESQFQPQSA-N. The full InChI is InChI=1S/C21H20ClF4N3O3S/c22-13-4-2-12(3-5-13)10-29-17-8-14(19(30)28-7-1-6-21(24,25)26)15(23)9-18(17)33(32)11-16(27)20(29)31/h2-5,8-9,16H,1,6-7,10-11,27H2,(H,28,30)/t16-,33+/m0/s1.
What are the key properties of (1R,3R)-3-amino-5-[(4-chlorophenyl)methyl]-8-fluoro-1,4-dioxo-N-(4,4,4-trifluorobutyl)-2,3-dihydro-1λ4,5-benzothiazepine-7-carboxamide?
(1R,3R)-3-amino-5-[(4-chlorophenyl)methyl]-8-fluoro-1,4-dioxo-N-(4,4,4-trifluorobutyl)-2,3-dihydro-1λ4,5-benzothiazepine-7-carboxamide has a molecular weight of 505.92 g/mol, XLogP of 3.53, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3R)-3-amino-5-[(4-chlorophenyl)methyl]-8-fluoro-1,4-dioxo-N-(4,4,4-trifluorobutyl)-2,3-dihydro-1λ4,5-benzothiazepine-7-carboxamide is sourced from PubChem (CID 134609010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).