1,1-dioxo-N-[1-[4-(trifluoromethyl)phenyl]propan-2-yl]-3,5-dihydro-2H-1λ6,4-benzothiazepine-4-carboxamide

C20H21F3N2O3S — CID 139007576

IUPAC1,1-dioxo-N-[1-[4-(trifluoromethyl)phenyl]propan-2-yl]-3,5-dihydro-2H-1λ6,4-benzothiazepine-4-carboxamide
SMILESCC(Cc1ccc(C(F)(F)F)cc1)NC(=O)N1CCS(=O)(=O)c2ccccc2C1
InChIInChI=1S/C20H21F3N2O3S/c1-14(12-15-6-8-17(9-7-15)20(21,22)23)24-19(26)25-10-11-29(27,28)18-5-3-2-4-16(18)13-25/h2-9,14H,10-13H2,1H3,(H,24,26)
InChIKeyNOVVJBHBSKTOIH-UHFFFAOYSA-N
MW426.46 g/mol
LogP3.64
Rot. Bonds3

About 1,1-dioxo-N-[1-[4-(trifluoromethyl)phenyl]propan-2-yl]-3,5-dihydro-2H-1λ6,4-benzothiazepine-4-carboxamide

1,1-dioxo-N-[1-[4-(trifluoromethyl)phenyl]propan-2-yl]-3,5-dihydro-2H-1λ6,4-benzothiazepine-4-carboxamide (PubChem CID 139007576) has the molecular formula C20H21F3N2O3S and a molecular weight of 426.46 g/mol. Its IUPAC name is 1,1-dioxo-N-[1-[4-(trifluoromethyl)phenyl]propan-2-yl]-3,5-dihydro-2H-1λ6,4-benzothiazepine-4-carboxamide.

Molecular Properties

Compound Name1,1-dioxo-N-[1-[4-(trifluoromethyl)phenyl]propan-2-yl]-3,5-dihydro-2H-1λ6,4-benzothiazepine-4-carboxamide
PubChem CID139007576
Molecular FormulaC20H21F3N2O3S
Molecular Weight426.46 g/mol
Exact Mass426.12
IUPAC Name1,1-dioxo-N-[1-[4-(trifluoromethyl)phenyl]propan-2-yl]-3,5-dihydro-2H-1λ6,4-benzothiazepine-4-carboxamide
SMILESCC(Cc1ccc(C(F)(F)F)cc1)NC(=O)N1CCS(=O)(=O)c2ccccc2C1
InChIInChI=1S/C20H21F3N2O3S/c1-14(12-15-6-8-17(9-7-15)20(21,22)23)24-19(26)25-10-11-29(27,28)18-5-3-2-4-16(18)13-25/h2-9,14H,10-13H2,1H3,(H,24,26)
InChIKeyNOVVJBHBSKTOIH-UHFFFAOYSA-N
XLogP3.64
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.46
LogP ≤ 53.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1,1-dioxo-N-[1-(2-oxopyrrolidin-1-yl)propan-2-yl]-3,5-dihydro-2H-1λ6,4-benzothiazepine-4-carboxamide
CID 139007578
3-hydroxy-N-[1-[4-(trifluoromethyl)phenyl]propan-2-yl]piperidine-1-carboxamide
CID 111117330
1-(1,1-dioxo-3,5-dihydro-2H-1λ6,4-benzothiazepin-4-yl)ethanone
CID 71255143
1,1-dioxo-N-[1-(trifluoromethyl)cyclohexyl]-3,5-dihydro-2H-1λ6,4-benzothiazepine-4-carboxamide
CID 154770536
(2S)-2-amino-3-phenyl-N-[1-[4-(trifluoromethyl)phenyl]propan-2-yl]propanamide
CID 119294899
2-amino-2-phenyl-N-[1-[4-(trifluoromethyl)phenyl]propan-2-yl]propanamide
CID 120589300
tert-butyl N-[1-[4-(trifluoromethyl)phenyl]propan-2-yl]carbamate
CID 143988423
N-[(2S)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-1-oxopropan-2-yl]-4-(trifluoromethyl)benzamide
CID 110347682
3-(1,3,4,5-tetrahydro-2-benzazepine-2-carbonylamino)butanoic acid
CID 63153924
(2R)-2-[1-[4-(trifluoromethyl)phenyl]propan-2-ylamino]propanoic acid
CID 122038148
N-(5-methylhexan-2-yl)-3,4-dihydro-1H-isoquinoline-2-carboxamide
CID 78833930
2-(2-oxo-1,3-oxazinan-3-yl)-N-[(2S)-1-[4-(trifluoromethyl)phenyl]propan-2-yl]acetamide
CID 97087768

Frequently Asked Questions

What is the IUPAC name of 1,1-dioxo-N-[1-[4-(trifluoromethyl)phenyl]propan-2-yl]-3,5-dihydro-2H-1λ6,4-benzothiazepine-4-carboxamide?
The IUPAC name of 1,1-dioxo-N-[1-[4-(trifluoromethyl)phenyl]propan-2-yl]-3,5-dihydro-2H-1λ6,4-benzothiazepine-4-carboxamide (CID 139007576) is 1,1-dioxo-N-[1-[4-(trifluoromethyl)phenyl]propan-2-yl]-3,5-dihydro-2H-1λ6,4-benzothiazepine-4-carboxamide.
What is the SMILES notation for 1,1-dioxo-N-[1-[4-(trifluoromethyl)phenyl]propan-2-yl]-3,5-dihydro-2H-1λ6,4-benzothiazepine-4-carboxamide?
The canonical SMILES for 1,1-dioxo-N-[1-[4-(trifluoromethyl)phenyl]propan-2-yl]-3,5-dihydro-2H-1λ6,4-benzothiazepine-4-carboxamide is CC(Cc1ccc(C(F)(F)F)cc1)NC(=O)N1CCS(=O)(=O)c2ccccc2C1.
What is the InChIKey of 1,1-dioxo-N-[1-[4-(trifluoromethyl)phenyl]propan-2-yl]-3,5-dihydro-2H-1λ6,4-benzothiazepine-4-carboxamide?
The InChIKey is NOVVJBHBSKTOIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21F3N2O3S/c1-14(12-15-6-8-17(9-7-15)20(21,22)23)24-19(26)25-10-11-29(27,28)18-5-3-2-4-16(18)13-25/h2-9,14H,10-13H2,1H3,(H,24,26).
What are the key properties of 1,1-dioxo-N-[1-[4-(trifluoromethyl)phenyl]propan-2-yl]-3,5-dihydro-2H-1λ6,4-benzothiazepine-4-carboxamide?
1,1-dioxo-N-[1-[4-(trifluoromethyl)phenyl]propan-2-yl]-3,5-dihydro-2H-1λ6,4-benzothiazepine-4-carboxamide has a molecular weight of 426.46 g/mol, XLogP of 3.64, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-dioxo-N-[1-[4-(trifluoromethyl)phenyl]propan-2-yl]-3,5-dihydro-2H-1λ6,4-benzothiazepine-4-carboxamide is sourced from PubChem (CID 139007576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).