N-[1,1-dioxo-2-[4-(trifluoromethyl)phenyl]-3,4-dihydro-5,1λ6,2-benzoxathiazepin-8-yl]-4-fluoropyridine-3-carboxamide

C21H15F4N3O4S — CID 168838408

IUPACN-[1,1-dioxo-2-[4-(trifluoromethyl)phenyl]-3,4-dihydro-5,1λ6,2-benzoxathiazepin-8-yl]-4-fluoropyridine-3-carboxamide
SMILESO=C(Nc1ccc2c(c1)S(=O)(=O)N(c1ccc(C(F)(F)F)cc1)CCO2)c1cnccc1F
InChIInChI=1S/C21H15F4N3O4S/c22-17-7-8-26-12-16(17)20(29)27-14-3-6-18-19(11-14)33(30,31)28(9-10-32-18)15-4-1-13(2-5-15)21(23,24)25/h1-8,11-12H,9-10H2,(H,27,29)
InChIKeyFITIKOIISUMQPE-UHFFFAOYSA-N
MW481.43 g/mol
LogP4.08
Rot. Bonds3

About N-[1,1-dioxo-2-[4-(trifluoromethyl)phenyl]-3,4-dihydro-5,1λ6,2-benzoxathiazepin-8-yl]-4-fluoropyridine-3-carboxamide

N-[1,1-dioxo-2-[4-(trifluoromethyl)phenyl]-3,4-dihydro-5,1λ6,2-benzoxathiazepin-8-yl]-4-fluoropyridine-3-carboxamide (PubChem CID 168838408) has the molecular formula C21H15F4N3O4S and a molecular weight of 481.43 g/mol. Its IUPAC name is N-[1,1-dioxo-2-[4-(trifluoromethyl)phenyl]-3,4-dihydro-5,1λ6,2-benzoxathiazepin-8-yl]-4-fluoropyridine-3-carboxamide.

Molecular Properties

Compound NameN-[1,1-dioxo-2-[4-(trifluoromethyl)phenyl]-3,4-dihydro-5,1λ6,2-benzoxathiazepin-8-yl]-4-fluoropyridine-3-carboxamide
PubChem CID168838408
Molecular FormulaC21H15F4N3O4S
Molecular Weight481.43 g/mol
Exact Mass481.07
IUPAC NameN-[1,1-dioxo-2-[4-(trifluoromethyl)phenyl]-3,4-dihydro-5,1λ6,2-benzoxathiazepin-8-yl]-4-fluoropyridine-3-carboxamide
SMILESO=C(Nc1ccc2c(c1)S(=O)(=O)N(c1ccc(C(F)(F)F)cc1)CCO2)c1cnccc1F
InChIInChI=1S/C21H15F4N3O4S/c22-17-7-8-26-12-16(17)20(29)27-14-3-6-18-19(11-14)33(30,31)28(9-10-32-18)15-4-1-13(2-5-15)21(23,24)25/h1-8,11-12H,9-10H2,(H,27,29)
InChIKeyFITIKOIISUMQPE-UHFFFAOYSA-N
XLogP4.08
TPSA88.60 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.43
LogP ≤ 54.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[1,1-dioxo-2-[4-(trifluoromethyl)phenyl]-3,4-dihydro-5,1λ6,2-benzoxathiazepin-8-yl]-2-oxo-1H-pyridine-4-carboxamide
CID 168838355
N-[1,1-dioxo-2-[4-(trifluoromethyl)phenyl]-3,4-dihydro-5,1λ6,2-benzoxathiazepin-8-yl]-2-(hydroxymethyl)-1,3-thiazole-4-carboxamide
CID 168838370
N-[1,1-dihydroxy-2-[4-(trifluoromethyl)phenyl]-3,4-dihydro-5,1λ4,2-benzoxathiazepin-8-yl]-4-methyl-1,3-thiazole-5-carboxamide
CID 166747826
N-(4-methyl-2,3-dihydro-1,4-benzoxazin-6-yl)-4-(trifluoromethyl)benzamide
CID 110412476
4-methyl-N-[4-(trifluoromethyl)phenyl]pyridine-3-carboxamide
CID 110860907
N-(4-ethyl-5-oxo-2,3-dihydro-1,4-benzoxazepin-7-yl)-4-(trifluoromethyl)benzamide
CID 18571570
4-methyl-N-[3-(trifluoromethyl)phenyl]pyridine-3-carboxamide
CID 110860828
4-hydrazinyl-N-[3-(trifluoromethyl)phenyl]pyridine-3-carboxamide
CID 81240010
6-fluoro-1-oxo-N-pyridin-3-yl-2-[4-(trifluoromethyl)phenyl]-3,4-dihydropyrrolo[1,2-a]pyrazine-8-carboxamide
CID 134463396
2-fluoro-N-(3-fluoro-4-pyridinyl)-5-(trifluoromethyl)benzamide
CID 103874425
5-bromo-N-[4-(trifluoromethyl)phenyl]-2,3-dihydro-1-benzofuran-7-carboxamide
CID 2821775
4-amino-N-[2-fluoro-5-(trifluoromethyl)phenyl]pyridine-3-carboxamide
CID 81234405

Frequently Asked Questions

What is the IUPAC name of N-[1,1-dioxo-2-[4-(trifluoromethyl)phenyl]-3,4-dihydro-5,1λ6,2-benzoxathiazepin-8-yl]-4-fluoropyridine-3-carboxamide?
The IUPAC name of N-[1,1-dioxo-2-[4-(trifluoromethyl)phenyl]-3,4-dihydro-5,1λ6,2-benzoxathiazepin-8-yl]-4-fluoropyridine-3-carboxamide (CID 168838408) is N-[1,1-dioxo-2-[4-(trifluoromethyl)phenyl]-3,4-dihydro-5,1λ6,2-benzoxathiazepin-8-yl]-4-fluoropyridine-3-carboxamide.
What is the SMILES notation for N-[1,1-dioxo-2-[4-(trifluoromethyl)phenyl]-3,4-dihydro-5,1λ6,2-benzoxathiazepin-8-yl]-4-fluoropyridine-3-carboxamide?
The canonical SMILES for N-[1,1-dioxo-2-[4-(trifluoromethyl)phenyl]-3,4-dihydro-5,1λ6,2-benzoxathiazepin-8-yl]-4-fluoropyridine-3-carboxamide is O=C(Nc1ccc2c(c1)S(=O)(=O)N(c1ccc(C(F)(F)F)cc1)CCO2)c1cnccc1F.
What is the InChIKey of N-[1,1-dioxo-2-[4-(trifluoromethyl)phenyl]-3,4-dihydro-5,1λ6,2-benzoxathiazepin-8-yl]-4-fluoropyridine-3-carboxamide?
The InChIKey is FITIKOIISUMQPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15F4N3O4S/c22-17-7-8-26-12-16(17)20(29)27-14-3-6-18-19(11-14)33(30,31)28(9-10-32-18)15-4-1-13(2-5-15)21(23,24)25/h1-8,11-12H,9-10H2,(H,27,29).
What are the key properties of N-[1,1-dioxo-2-[4-(trifluoromethyl)phenyl]-3,4-dihydro-5,1λ6,2-benzoxathiazepin-8-yl]-4-fluoropyridine-3-carboxamide?
N-[1,1-dioxo-2-[4-(trifluoromethyl)phenyl]-3,4-dihydro-5,1λ6,2-benzoxathiazepin-8-yl]-4-fluoropyridine-3-carboxamide has a molecular weight of 481.43 g/mol, XLogP of 4.08, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1,1-dioxo-2-[4-(trifluoromethyl)phenyl]-3,4-dihydro-5,1λ6,2-benzoxathiazepin-8-yl]-4-fluoropyridine-3-carboxamide is sourced from PubChem (CID 168838408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).