(3S)-1-(2,4-difluorophenyl)sulfonyl-N-[(3-fluorophenyl)methyl]-3-methylpiperidine-3-carboxamide

C20H21F3N2O3S — CID 93071426

IUPAC(3S)-1-(2,4-difluorophenyl)sulfonyl-N-[(3-fluorophenyl)methyl]-3-methylpiperidine-3-carboxamide
SMILESC[C@]1(C(=O)NCc2cccc(F)c2)CCCN(S(=O)(=O)c2ccc(F)cc2F)C1
InChIInChI=1S/C20H21F3N2O3S/c1-20(19(26)24-12-14-4-2-5-15(21)10-14)8-3-9-25(13-20)29(27,28)18-7-6-16(22)11-17(18)23/h2,4-7,10-11H,3,8-9,12-13H2,1H3,(H,24,26)/t20-/m0/s1
InChIKeyGYKWAMFZGRCVSI-FQEVSTJZSA-N
MW426.46 g/mol
LogP3.21
Rot. Bonds5

About (3S)-1-(2,4-difluorophenyl)sulfonyl-N-[(3-fluorophenyl)methyl]-3-methylpiperidine-3-carboxamide

(3S)-1-(2,4-difluorophenyl)sulfonyl-N-[(3-fluorophenyl)methyl]-3-methylpiperidine-3-carboxamide (PubChem CID 93071426) has the molecular formula C20H21F3N2O3S and a molecular weight of 426.46 g/mol. Its IUPAC name is (3S)-1-(2,4-difluorophenyl)sulfonyl-N-[(3-fluorophenyl)methyl]-3-methylpiperidine-3-carboxamide.

Molecular Properties

Compound Name(3S)-1-(2,4-difluorophenyl)sulfonyl-N-[(3-fluorophenyl)methyl]-3-methylpiperidine-3-carboxamide
PubChem CID93071426
Molecular FormulaC20H21F3N2O3S
Molecular Weight426.46 g/mol
Exact Mass426.12
IUPAC Name(3S)-1-(2,4-difluorophenyl)sulfonyl-N-[(3-fluorophenyl)methyl]-3-methylpiperidine-3-carboxamide
SMILESC[C@]1(C(=O)NCc2cccc(F)c2)CCCN(S(=O)(=O)c2ccc(F)cc2F)C1
InChIInChI=1S/C20H21F3N2O3S/c1-20(19(26)24-12-14-4-2-5-15(21)10-14)8-3-9-25(13-20)29(27,28)18-7-6-16(22)11-17(18)23/h2,4-7,10-11H,3,8-9,12-13H2,1H3,(H,24,26)/t20-/m0/s1
InChIKeyGYKWAMFZGRCVSI-FQEVSTJZSA-N
XLogP3.21
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.46
LogP ≤ 53.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(3S)-1-(2,4-difluorophenyl)sulfonyl-N-[(4-methoxyphenyl)methyl]-3-methylpiperidine-3-carboxamide
CID 93071376
N-[(3-fluorophenyl)methyl]-3-methyl-1-methylsulfonylpiperidine-3-carboxamide
CID 53117562
(3R)-1-(3,4-dimethylphenyl)sulfonyl-N-[(3-fluorophenyl)methyl]-3-methylpiperidine-3-carboxamide
CID 95088416
(3S)-1-(5-chlorothiophen-2-yl)sulfonyl-N-[(3-fluorophenyl)methyl]-3-methylpiperidine-3-carboxamide
CID 95088412
(3R)-N-[(3-fluorophenyl)methyl]-3-methyl-1-[4-(propanoylamino)phenyl]sulfonylpiperidine-3-carboxamide
CID 95088422
1-(2,4-difluorophenyl)sulfonyl-N-[(4-fluorophenyl)methyl]-4-methylpiperidine-4-carboxamide
CID 52999288
1-(5-fluoro-2-methylphenyl)sulfonyl-N-[(4-methoxyphenyl)methyl]-3-methylpiperidine-3-carboxamide
CID 53117440
1-(4-fluorobenzoyl)-N-[(3-fluorophenyl)methyl]-3-methylpiperidine-3-carboxamide
CID 53117206
(3R)-1-(4-fluorobenzoyl)-N-[(3-fluorophenyl)methyl]-3-methylpiperidine-3-carboxamide
CID 95087682
(3R)-1-(3,4-dimethylphenyl)sulfonyl-N-[(4-fluorophenyl)methyl]-3-methylpiperidine-3-carboxamide
CID 95088296
(3S)-1-(4-bromophenyl)sulfonyl-N-[(4-fluorophenyl)methyl]-3-methylpiperidine-3-carboxamide
CID 93071390
1-(5-chloro-2-methoxyphenyl)sulfonyl-N-[(3-methoxyphenyl)methyl]-3-methylpiperidine-3-carboxamide
CID 53117491

Frequently Asked Questions

What is the IUPAC name of (3S)-1-(2,4-difluorophenyl)sulfonyl-N-[(3-fluorophenyl)methyl]-3-methylpiperidine-3-carboxamide?
The IUPAC name of (3S)-1-(2,4-difluorophenyl)sulfonyl-N-[(3-fluorophenyl)methyl]-3-methylpiperidine-3-carboxamide (CID 93071426) is (3S)-1-(2,4-difluorophenyl)sulfonyl-N-[(3-fluorophenyl)methyl]-3-methylpiperidine-3-carboxamide.
What is the SMILES notation for (3S)-1-(2,4-difluorophenyl)sulfonyl-N-[(3-fluorophenyl)methyl]-3-methylpiperidine-3-carboxamide?
The canonical SMILES for (3S)-1-(2,4-difluorophenyl)sulfonyl-N-[(3-fluorophenyl)methyl]-3-methylpiperidine-3-carboxamide is C[C@]1(C(=O)NCc2cccc(F)c2)CCCN(S(=O)(=O)c2ccc(F)cc2F)C1.
What is the InChIKey of (3S)-1-(2,4-difluorophenyl)sulfonyl-N-[(3-fluorophenyl)methyl]-3-methylpiperidine-3-carboxamide?
The InChIKey is GYKWAMFZGRCVSI-FQEVSTJZSA-N. The full InChI is InChI=1S/C20H21F3N2O3S/c1-20(19(26)24-12-14-4-2-5-15(21)10-14)8-3-9-25(13-20)29(27,28)18-7-6-16(22)11-17(18)23/h2,4-7,10-11H,3,8-9,12-13H2,1H3,(H,24,26)/t20-/m0/s1.
What are the key properties of (3S)-1-(2,4-difluorophenyl)sulfonyl-N-[(3-fluorophenyl)methyl]-3-methylpiperidine-3-carboxamide?
(3S)-1-(2,4-difluorophenyl)sulfonyl-N-[(3-fluorophenyl)methyl]-3-methylpiperidine-3-carboxamide has a molecular weight of 426.46 g/mol, XLogP of 3.21, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-(2,4-difluorophenyl)sulfonyl-N-[(3-fluorophenyl)methyl]-3-methylpiperidine-3-carboxamide is sourced from PubChem (CID 93071426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).