(5S)-1-(3,4-difluoro-2-methoxyphenyl)-N-(2-sulfamoyl-4-pyridinyl)-5-(trifluoromethyl)piperidine-2-carboxamide

C19H19F5N4O4S — CID 177191993

IUPAC(5S)-1-(3,4-difluoro-2-methoxyphenyl)-N-(2-sulfamoyl-4-pyridinyl)-5-(trifluoromethyl)piperidine-2-carboxamide
SMILESCOc1c(N2C[C@@H](C(F)(F)F)CCC2C(=O)Nc2ccnc(S(N)(=O)=O)c2)ccc(F)c1F
InChIInChI=1S/C19H19F5N4O4S/c1-32-17-13(5-3-12(20)16(17)21)28-9-10(19(22,23)24)2-4-14(28)18(29)27-11-6-7-26-15(8-11)33(25,30)31/h3,5-8,10,14H,2,4,9H2,1H3,(H2,25,30,31)(H,26,27,29)/t10-,14?/m0/s1
InChIKeyITYSFPDEXHWDQF-XLLULAGJSA-N
MW494.44 g/mol
LogP2.80
Rot. Bonds5

About (5S)-1-(3,4-difluoro-2-methoxyphenyl)-N-(2-sulfamoyl-4-pyridinyl)-5-(trifluoromethyl)piperidine-2-carboxamide

(5S)-1-(3,4-difluoro-2-methoxyphenyl)-N-(2-sulfamoyl-4-pyridinyl)-5-(trifluoromethyl)piperidine-2-carboxamide (PubChem CID 177191993) has the molecular formula C19H19F5N4O4S and a molecular weight of 494.44 g/mol. Its IUPAC name is (5S)-1-(3,4-difluoro-2-methoxyphenyl)-N-(2-sulfamoyl-4-pyridinyl)-5-(trifluoromethyl)piperidine-2-carboxamide.

Molecular Properties

Compound Name(5S)-1-(3,4-difluoro-2-methoxyphenyl)-N-(2-sulfamoyl-4-pyridinyl)-5-(trifluoromethyl)piperidine-2-carboxamide
PubChem CID177191993
Molecular FormulaC19H19F5N4O4S
Molecular Weight494.44 g/mol
Exact Mass494.10
IUPAC Name(5S)-1-(3,4-difluoro-2-methoxyphenyl)-N-(2-sulfamoyl-4-pyridinyl)-5-(trifluoromethyl)piperidine-2-carboxamide
SMILESCOc1c(N2C[C@@H](C(F)(F)F)CCC2C(=O)Nc2ccnc(S(N)(=O)=O)c2)ccc(F)c1F
InChIInChI=1S/C19H19F5N4O4S/c1-32-17-13(5-3-12(20)16(17)21)28-9-10(19(22,23)24)2-4-14(28)18(29)27-11-6-7-26-15(8-11)33(25,30)31/h3,5-8,10,14H,2,4,9H2,1H3,(H2,25,30,31)(H,26,27,29)/t10-,14?/m0/s1
InChIKeyITYSFPDEXHWDQF-XLLULAGJSA-N
XLogP2.80
TPSA114.62 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.44
LogP ≤ 52.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (5S)-1-(3,4-difluoro-2-methoxyphenyl)-N-(2-sulfamoyl-4-pyridinyl)-5-(trifluoromethyl)piperidine-2-carboxamide?
The IUPAC name of (5S)-1-(3,4-difluoro-2-methoxyphenyl)-N-(2-sulfamoyl-4-pyridinyl)-5-(trifluoromethyl)piperidine-2-carboxamide (CID 177191993) is (5S)-1-(3,4-difluoro-2-methoxyphenyl)-N-(2-sulfamoyl-4-pyridinyl)-5-(trifluoromethyl)piperidine-2-carboxamide.
What is the SMILES notation for (5S)-1-(3,4-difluoro-2-methoxyphenyl)-N-(2-sulfamoyl-4-pyridinyl)-5-(trifluoromethyl)piperidine-2-carboxamide?
The canonical SMILES for (5S)-1-(3,4-difluoro-2-methoxyphenyl)-N-(2-sulfamoyl-4-pyridinyl)-5-(trifluoromethyl)piperidine-2-carboxamide is COc1c(N2C[C@@H](C(F)(F)F)CCC2C(=O)Nc2ccnc(S(N)(=O)=O)c2)ccc(F)c1F.
What is the InChIKey of (5S)-1-(3,4-difluoro-2-methoxyphenyl)-N-(2-sulfamoyl-4-pyridinyl)-5-(trifluoromethyl)piperidine-2-carboxamide?
The InChIKey is ITYSFPDEXHWDQF-XLLULAGJSA-N. The full InChI is InChI=1S/C19H19F5N4O4S/c1-32-17-13(5-3-12(20)16(17)21)28-9-10(19(22,23)24)2-4-14(28)18(29)27-11-6-7-26-15(8-11)33(25,30)31/h3,5-8,10,14H,2,4,9H2,1H3,(H2,25,30,31)(H,26,27,29)/t10-,14?/m0/s1.
What are the key properties of (5S)-1-(3,4-difluoro-2-methoxyphenyl)-N-(2-sulfamoyl-4-pyridinyl)-5-(trifluoromethyl)piperidine-2-carboxamide?
(5S)-1-(3,4-difluoro-2-methoxyphenyl)-N-(2-sulfamoyl-4-pyridinyl)-5-(trifluoromethyl)piperidine-2-carboxamide has a molecular weight of 494.44 g/mol, XLogP of 2.80, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-1-(3,4-difluoro-2-methoxyphenyl)-N-(2-sulfamoyl-4-pyridinyl)-5-(trifluoromethyl)piperidine-2-carboxamide is sourced from PubChem (CID 177191993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).