(3S)-N-[4-fluoro-3-(trifluoromethyl)phenyl]-1-(4-methoxy-3-methylphenyl)sulfonylpiperidine-3-carboxamide

C21H22F4N2O4S — CID 28549944

IUPAC(3S)-N-[4-fluoro-3-(trifluoromethyl)phenyl]-1-(4-methoxy-3-methylphenyl)sulfonylpiperidine-3-carboxamide
SMILESCOc1ccc(S(=O)(=O)N2CCC[C@H](C(=O)Nc3ccc(F)c(C(F)(F)F)c3)C2)cc1C
InChIInChI=1S/C21H22F4N2O4S/c1-13-10-16(6-8-19(13)31-2)32(29,30)27-9-3-4-14(12-27)20(28)26-15-5-7-18(22)17(11-15)21(23,24)25/h5-8,10-11,14H,3-4,9,12H2,1-2H3,(H,26,28)/t14-/m0/s1
InChIKeyNZUATXJHEWXSFQ-AWEZNQCLSA-N
MW474.48 g/mol
LogP4.20
Rot. Bonds5

About (3S)-N-[4-fluoro-3-(trifluoromethyl)phenyl]-1-(4-methoxy-3-methylphenyl)sulfonylpiperidine-3-carboxamide

(3S)-N-[4-fluoro-3-(trifluoromethyl)phenyl]-1-(4-methoxy-3-methylphenyl)sulfonylpiperidine-3-carboxamide (PubChem CID 28549944) has the molecular formula C21H22F4N2O4S and a molecular weight of 474.48 g/mol. Its IUPAC name is (3S)-N-[4-fluoro-3-(trifluoromethyl)phenyl]-1-(4-methoxy-3-methylphenyl)sulfonylpiperidine-3-carboxamide.

Molecular Properties

Compound Name(3S)-N-[4-fluoro-3-(trifluoromethyl)phenyl]-1-(4-methoxy-3-methylphenyl)sulfonylpiperidine-3-carboxamide
PubChem CID28549944
Molecular FormulaC21H22F4N2O4S
Molecular Weight474.48 g/mol
Exact Mass474.12
IUPAC Name(3S)-N-[4-fluoro-3-(trifluoromethyl)phenyl]-1-(4-methoxy-3-methylphenyl)sulfonylpiperidine-3-carboxamide
SMILESCOc1ccc(S(=O)(=O)N2CCC[C@H](C(=O)Nc3ccc(F)c(C(F)(F)F)c3)C2)cc1C
InChIInChI=1S/C21H22F4N2O4S/c1-13-10-16(6-8-19(13)31-2)32(29,30)27-9-3-4-14(12-27)20(28)26-15-5-7-18(22)17(11-15)21(23,24)25/h5-8,10-11,14H,3-4,9,12H2,1-2H3,(H,26,28)/t14-/m0/s1
InChIKeyNZUATXJHEWXSFQ-AWEZNQCLSA-N
XLogP4.20
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.48
LogP ≤ 54.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(3S)-N-(4-chlorophenyl)-1-(4-methoxy-3-methylphenyl)sulfonylpiperidine-3-carboxamide
CID 41302313
(3S)-N-(3-chloro-4-methoxyphenyl)-1-(4-methoxy-3-methylphenyl)sulfonylpiperidine-3-carboxamide
CID 41302602
(3S)-1-(3-chloro-4-methoxyphenyl)sulfonyl-N-[4-chloro-3-(trifluoromethyl)phenyl]piperidine-3-carboxamide
CID 126397163
1-(4-methoxy-3-methylphenyl)sulfonyl-N-(3-methylphenyl)piperidine-3-carboxamide
CID 3931290
(3S)-1-(benzenesulfonyl)-N-[4-fluoro-3-(trifluoromethyl)phenyl]piperidine-3-carboxamide
CID 28550024
N-[4-fluoro-3-(trifluoromethyl)phenyl]-1-naphthalen-2-ylsulfonylpiperidine-3-carboxamide
CID 43872886
N-(4-chloro-2-methylphenyl)-1-(4-methoxy-3-methylphenyl)sulfonylpiperidine-3-carboxamide
CID 5164902
(3R)-N-(2-fluorophenyl)-1-(4-methoxy-3-methylphenyl)sulfonylpiperidine-3-carboxamide
CID 41302559
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-(4-methoxy-3-methylphenyl)sulfonylpiperidine-3-carboxamide
CID 3937538
(3S)-N-(3-bromophenyl)-1-(4-methoxy-3-methylphenyl)sulfonylpiperidine-3-carboxamide
CID 41302430
N-(3,4-difluorophenyl)-1-(4-methoxy-3-methylphenyl)sulfonylpiperidine-4-carboxamide
CID 28549818
N-(4-bromo-2-fluorophenyl)-1-(4-methoxy-3-methylphenyl)sulfonylpiperidine-3-carboxamide
CID 3455975

Frequently Asked Questions

What is the IUPAC name of (3S)-N-[4-fluoro-3-(trifluoromethyl)phenyl]-1-(4-methoxy-3-methylphenyl)sulfonylpiperidine-3-carboxamide?
The IUPAC name of (3S)-N-[4-fluoro-3-(trifluoromethyl)phenyl]-1-(4-methoxy-3-methylphenyl)sulfonylpiperidine-3-carboxamide (CID 28549944) is (3S)-N-[4-fluoro-3-(trifluoromethyl)phenyl]-1-(4-methoxy-3-methylphenyl)sulfonylpiperidine-3-carboxamide.
What is the SMILES notation for (3S)-N-[4-fluoro-3-(trifluoromethyl)phenyl]-1-(4-methoxy-3-methylphenyl)sulfonylpiperidine-3-carboxamide?
The canonical SMILES for (3S)-N-[4-fluoro-3-(trifluoromethyl)phenyl]-1-(4-methoxy-3-methylphenyl)sulfonylpiperidine-3-carboxamide is COc1ccc(S(=O)(=O)N2CCC[C@H](C(=O)Nc3ccc(F)c(C(F)(F)F)c3)C2)cc1C.
What is the InChIKey of (3S)-N-[4-fluoro-3-(trifluoromethyl)phenyl]-1-(4-methoxy-3-methylphenyl)sulfonylpiperidine-3-carboxamide?
The InChIKey is NZUATXJHEWXSFQ-AWEZNQCLSA-N. The full InChI is InChI=1S/C21H22F4N2O4S/c1-13-10-16(6-8-19(13)31-2)32(29,30)27-9-3-4-14(12-27)20(28)26-15-5-7-18(22)17(11-15)21(23,24)25/h5-8,10-11,14H,3-4,9,12H2,1-2H3,(H,26,28)/t14-/m0/s1.
What are the key properties of (3S)-N-[4-fluoro-3-(trifluoromethyl)phenyl]-1-(4-methoxy-3-methylphenyl)sulfonylpiperidine-3-carboxamide?
(3S)-N-[4-fluoro-3-(trifluoromethyl)phenyl]-1-(4-methoxy-3-methylphenyl)sulfonylpiperidine-3-carboxamide has a molecular weight of 474.48 g/mol, XLogP of 4.20, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-N-[4-fluoro-3-(trifluoromethyl)phenyl]-1-(4-methoxy-3-methylphenyl)sulfonylpiperidine-3-carboxamide is sourced from PubChem (CID 28549944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).