(3R)-N-[(3-fluorophenyl)methyl]-3-methyl-1-[4-(propanoylamino)phenyl]sulfonylpiperidine-3-carboxamide

C23H28FN3O4S — CID 95088422

IUPAC(3R)-N-[(3-fluorophenyl)methyl]-3-methyl-1-[4-(propanoylamino)phenyl]sulfonylpiperidine-3-carboxamide
SMILESCCC(=O)Nc1ccc(S(=O)(=O)N2CCC[C@@](C)(C(=O)NCc3cccc(F)c3)C2)cc1
InChIInChI=1S/C23H28FN3O4S/c1-3-21(28)26-19-8-10-20(11-9-19)32(30,31)27-13-5-12-23(2,16-27)22(29)25-15-17-6-4-7-18(24)14-17/h4,6-11,14H,3,5,12-13,15-16H2,1-2H3,(H,25,29)(H,26,28)/t23-/m1/s1
InChIKeyLNLREQZUBYBPPU-HSZRJFAPSA-N
MW461.56 g/mol
LogP3.28
Rot. Bonds7

About (3R)-N-[(3-fluorophenyl)methyl]-3-methyl-1-[4-(propanoylamino)phenyl]sulfonylpiperidine-3-carboxamide

(3R)-N-[(3-fluorophenyl)methyl]-3-methyl-1-[4-(propanoylamino)phenyl]sulfonylpiperidine-3-carboxamide (PubChem CID 95088422) has the molecular formula C23H28FN3O4S and a molecular weight of 461.56 g/mol. Its IUPAC name is (3R)-N-[(3-fluorophenyl)methyl]-3-methyl-1-[4-(propanoylamino)phenyl]sulfonylpiperidine-3-carboxamide.

Molecular Properties

Compound Name(3R)-N-[(3-fluorophenyl)methyl]-3-methyl-1-[4-(propanoylamino)phenyl]sulfonylpiperidine-3-carboxamide
PubChem CID95088422
Molecular FormulaC23H28FN3O4S
Molecular Weight461.56 g/mol
Exact Mass461.18
IUPAC Name(3R)-N-[(3-fluorophenyl)methyl]-3-methyl-1-[4-(propanoylamino)phenyl]sulfonylpiperidine-3-carboxamide
SMILESCCC(=O)Nc1ccc(S(=O)(=O)N2CCC[C@@](C)(C(=O)NCc3cccc(F)c3)C2)cc1
InChIInChI=1S/C23H28FN3O4S/c1-3-21(28)26-19-8-10-20(11-9-19)32(30,31)27-13-5-12-23(2,16-27)22(29)25-15-17-6-4-7-18(24)14-17/h4,6-11,14H,3,5,12-13,15-16H2,1-2H3,(H,25,29)(H,26,28)/t23-/m1/s1
InChIKeyLNLREQZUBYBPPU-HSZRJFAPSA-N
XLogP3.28
TPSA95.58 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.56
LogP ≤ 53.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(3R)-1-(3,4-dimethylphenyl)sulfonyl-N-[(3-fluorophenyl)methyl]-3-methylpiperidine-3-carboxamide
CID 95088416
(3R)-N-[(4-methoxyphenyl)methyl]-3-methyl-1-[4-(propanoylamino)phenyl]sulfonylpiperidine-3-carboxamide
CID 93071370
N-[(3-fluorophenyl)methyl]-3-methyl-1-methylsulfonylpiperidine-3-carboxamide
CID 53117562
(3S)-1-(2,4-difluorophenyl)sulfonyl-N-[(3-fluorophenyl)methyl]-3-methylpiperidine-3-carboxamide
CID 93071426
(3S)-1-(5-chlorothiophen-2-yl)sulfonyl-N-[(3-fluorophenyl)methyl]-3-methylpiperidine-3-carboxamide
CID 95088412
(3R)-N-benzyl-1-(4-ethylphenyl)sulfonyl-3-methylpiperidine-3-carboxamide
CID 95088364
(3R)-N-[(3-methoxyphenyl)methyl]-1-(4-methoxyphenyl)sulfonyl-3-methylpiperidine-3-carboxamide
CID 95088219
(3S)-1-(4-bromophenyl)sulfonyl-N-[(4-fluorophenyl)methyl]-3-methylpiperidine-3-carboxamide
CID 93071390
(3R)-1-(4-acetylphenyl)sulfonyl-N-[(4-fluorophenyl)methyl]-3-methylpiperidine-3-carboxamide
CID 95088314
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

Frequently Asked Questions

What is the IUPAC name of (3R)-N-[(3-fluorophenyl)methyl]-3-methyl-1-[4-(propanoylamino)phenyl]sulfonylpiperidine-3-carboxamide?
The IUPAC name of (3R)-N-[(3-fluorophenyl)methyl]-3-methyl-1-[4-(propanoylamino)phenyl]sulfonylpiperidine-3-carboxamide (CID 95088422) is (3R)-N-[(3-fluorophenyl)methyl]-3-methyl-1-[4-(propanoylamino)phenyl]sulfonylpiperidine-3-carboxamide.
What is the SMILES notation for (3R)-N-[(3-fluorophenyl)methyl]-3-methyl-1-[4-(propanoylamino)phenyl]sulfonylpiperidine-3-carboxamide?
The canonical SMILES for (3R)-N-[(3-fluorophenyl)methyl]-3-methyl-1-[4-(propanoylamino)phenyl]sulfonylpiperidine-3-carboxamide is CCC(=O)Nc1ccc(S(=O)(=O)N2CCC[C@@](C)(C(=O)NCc3cccc(F)c3)C2)cc1.
What is the InChIKey of (3R)-N-[(3-fluorophenyl)methyl]-3-methyl-1-[4-(propanoylamino)phenyl]sulfonylpiperidine-3-carboxamide?
The InChIKey is LNLREQZUBYBPPU-HSZRJFAPSA-N. The full InChI is InChI=1S/C23H28FN3O4S/c1-3-21(28)26-19-8-10-20(11-9-19)32(30,31)27-13-5-12-23(2,16-27)22(29)25-15-17-6-4-7-18(24)14-17/h4,6-11,14H,3,5,12-13,15-16H2,1-2H3,(H,25,29)(H,26,28)/t23-/m1/s1.
What are the key properties of (3R)-N-[(3-fluorophenyl)methyl]-3-methyl-1-[4-(propanoylamino)phenyl]sulfonylpiperidine-3-carboxamide?
(3R)-N-[(3-fluorophenyl)methyl]-3-methyl-1-[4-(propanoylamino)phenyl]sulfonylpiperidine-3-carboxamide has a molecular weight of 461.56 g/mol, XLogP of 3.28, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-N-[(3-fluorophenyl)methyl]-3-methyl-1-[4-(propanoylamino)phenyl]sulfonylpiperidine-3-carboxamide is sourced from PubChem (CID 95088422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).