(3R)-1-(4-acetylphenyl)sulfonyl-N-[(4-fluorophenyl)methyl]-3-methylpiperidine-3-carboxamide

C22H25FN2O4S — CID 95088314

IUPAC(3R)-1-(4-acetylphenyl)sulfonyl-N-[(4-fluorophenyl)methyl]-3-methylpiperidine-3-carboxamide
SMILESCC(=O)c1ccc(S(=O)(=O)N2CCC[C@@](C)(C(=O)NCc3ccc(F)cc3)C2)cc1
InChIInChI=1S/C22H25FN2O4S/c1-16(26)18-6-10-20(11-7-18)30(28,29)25-13-3-12-22(2,15-25)21(27)24-14-17-4-8-19(23)9-5-17/h4-11H,3,12-15H2,1-2H3,(H,24,27)/t22-/m1/s1
InChIKeyWYQSHENHLJIAFM-JOCHJYFZSA-N
MW432.52 g/mol
LogP3.14
Rot. Bonds6

About (3R)-1-(4-acetylphenyl)sulfonyl-N-[(4-fluorophenyl)methyl]-3-methylpiperidine-3-carboxamide

(3R)-1-(4-acetylphenyl)sulfonyl-N-[(4-fluorophenyl)methyl]-3-methylpiperidine-3-carboxamide (PubChem CID 95088314) has the molecular formula C22H25FN2O4S and a molecular weight of 432.52 g/mol. Its IUPAC name is (3R)-1-(4-acetylphenyl)sulfonyl-N-[(4-fluorophenyl)methyl]-3-methylpiperidine-3-carboxamide.

Molecular Properties

Compound Name(3R)-1-(4-acetylphenyl)sulfonyl-N-[(4-fluorophenyl)methyl]-3-methylpiperidine-3-carboxamide
PubChem CID95088314
Molecular FormulaC22H25FN2O4S
Molecular Weight432.52 g/mol
Exact Mass432.15
IUPAC Name(3R)-1-(4-acetylphenyl)sulfonyl-N-[(4-fluorophenyl)methyl]-3-methylpiperidine-3-carboxamide
SMILESCC(=O)c1ccc(S(=O)(=O)N2CCC[C@@](C)(C(=O)NCc3ccc(F)cc3)C2)cc1
InChIInChI=1S/C22H25FN2O4S/c1-16(26)18-6-10-20(11-7-18)30(28,29)25-13-3-12-22(2,15-25)21(27)24-14-17-4-8-19(23)9-5-17/h4-11H,3,12-15H2,1-2H3,(H,24,27)/t22-/m1/s1
InChIKeyWYQSHENHLJIAFM-JOCHJYFZSA-N
XLogP3.14
TPSA83.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.52
LogP ≤ 53.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(3S)-1-(4-bromophenyl)sulfonyl-N-[(4-fluorophenyl)methyl]-3-methylpiperidine-3-carboxamide
CID 93071390
1-(4-ethoxyphenyl)sulfonyl-N-[(4-fluorophenyl)methyl]-3-methylpiperidine-3-carboxamide
CID 53011247
(3R)-1-(3,4-dimethylphenyl)sulfonyl-N-[(4-fluorophenyl)methyl]-3-methylpiperidine-3-carboxamide
CID 95088296
1-(4-acetylphenyl)sulfonyl-N-[(3-methoxyphenyl)methyl]-3-methylpiperidine-3-carboxamide
CID 53117500
(3R)-N-benzyl-1-(4-ethylphenyl)sulfonyl-3-methylpiperidine-3-carboxamide
CID 95088364
(3R)-1-(5-bromothiophen-2-yl)sulfonyl-N-[(4-fluorophenyl)methyl]-3-methylpiperidine-3-carboxamide
CID 95088289
(3S)-1-(benzenesulfonyl)-N-[(4-methoxyphenyl)methyl]-3-methylpiperidine-3-carboxamide
CID 95088115
(3S)-N-benzyl-1-(4-cyclohexylphenyl)sulfonyl-3-methylpiperidine-3-carboxamide
CID 95088348
(3R)-N-benzyl-1-(4-cyclohexylphenyl)sulfonyl-3-methylpiperidine-3-carboxamide
CID 95088349
(3S)-1-(4-tert-butylphenyl)sulfonyl-N-[(4-methoxyphenyl)methyl]-3-methylpiperidine-3-carboxamide
CID 93071366
(3R)-1-(3,4-dimethylphenyl)sulfonyl-N-[(3-fluorophenyl)methyl]-3-methylpiperidine-3-carboxamide
CID 95088416
(3R)-N-[(3-fluorophenyl)methyl]-3-methyl-1-[4-(propanoylamino)phenyl]sulfonylpiperidine-3-carboxamide
CID 95088422

Frequently Asked Questions

What is the IUPAC name of (3R)-1-(4-acetylphenyl)sulfonyl-N-[(4-fluorophenyl)methyl]-3-methylpiperidine-3-carboxamide?
The IUPAC name of (3R)-1-(4-acetylphenyl)sulfonyl-N-[(4-fluorophenyl)methyl]-3-methylpiperidine-3-carboxamide (CID 95088314) is (3R)-1-(4-acetylphenyl)sulfonyl-N-[(4-fluorophenyl)methyl]-3-methylpiperidine-3-carboxamide.
What is the SMILES notation for (3R)-1-(4-acetylphenyl)sulfonyl-N-[(4-fluorophenyl)methyl]-3-methylpiperidine-3-carboxamide?
The canonical SMILES for (3R)-1-(4-acetylphenyl)sulfonyl-N-[(4-fluorophenyl)methyl]-3-methylpiperidine-3-carboxamide is CC(=O)c1ccc(S(=O)(=O)N2CCC[C@@](C)(C(=O)NCc3ccc(F)cc3)C2)cc1.
What is the InChIKey of (3R)-1-(4-acetylphenyl)sulfonyl-N-[(4-fluorophenyl)methyl]-3-methylpiperidine-3-carboxamide?
The InChIKey is WYQSHENHLJIAFM-JOCHJYFZSA-N. The full InChI is InChI=1S/C22H25FN2O4S/c1-16(26)18-6-10-20(11-7-18)30(28,29)25-13-3-12-22(2,15-25)21(27)24-14-17-4-8-19(23)9-5-17/h4-11H,3,12-15H2,1-2H3,(H,24,27)/t22-/m1/s1.
What are the key properties of (3R)-1-(4-acetylphenyl)sulfonyl-N-[(4-fluorophenyl)methyl]-3-methylpiperidine-3-carboxamide?
(3R)-1-(4-acetylphenyl)sulfonyl-N-[(4-fluorophenyl)methyl]-3-methylpiperidine-3-carboxamide has a molecular weight of 432.52 g/mol, XLogP of 3.14, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-1-(4-acetylphenyl)sulfonyl-N-[(4-fluorophenyl)methyl]-3-methylpiperidine-3-carboxamide is sourced from PubChem (CID 95088314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).