N-[(3-fluorophenyl)methyl]-3-methyl-1-(2-phenylsulfanylacetyl)piperidine-3-carboxamide

C22H25FN2O2S — CID 53011180

IUPACN-[(3-fluorophenyl)methyl]-3-methyl-1-(2-phenylsulfanylacetyl)piperidine-3-carboxamide
SMILESCC1(C(=O)NCc2cccc(F)c2)CCCN(C(=O)CSc2ccccc2)C1
InChIInChI=1S/C22H25FN2O2S/c1-22(21(27)24-14-17-7-5-8-18(23)13-17)11-6-12-25(16-22)20(26)15-28-19-9-3-2-4-10-19/h2-5,7-10,13H,6,11-12,14-16H2,1H3,(H,24,27)
InChIKeyWKHMCOAZCZTQHX-UHFFFAOYSA-N
MW400.52 g/mol
LogP3.86
Rot. Bonds6

About N-[(3-fluorophenyl)methyl]-3-methyl-1-(2-phenylsulfanylacetyl)piperidine-3-carboxamide

N-[(3-fluorophenyl)methyl]-3-methyl-1-(2-phenylsulfanylacetyl)piperidine-3-carboxamide (PubChem CID 53011180) has the molecular formula C22H25FN2O2S and a molecular weight of 400.52 g/mol. Its IUPAC name is N-[(3-fluorophenyl)methyl]-3-methyl-1-(2-phenylsulfanylacetyl)piperidine-3-carboxamide.

Molecular Properties

Compound NameN-[(3-fluorophenyl)methyl]-3-methyl-1-(2-phenylsulfanylacetyl)piperidine-3-carboxamide
PubChem CID53011180
Molecular FormulaC22H25FN2O2S
Molecular Weight400.52 g/mol
Exact Mass400.16
IUPAC NameN-[(3-fluorophenyl)methyl]-3-methyl-1-(2-phenylsulfanylacetyl)piperidine-3-carboxamide
SMILESCC1(C(=O)NCc2cccc(F)c2)CCCN(C(=O)CSc2ccccc2)C1
InChIInChI=1S/C22H25FN2O2S/c1-22(21(27)24-14-17-7-5-8-18(23)13-17)11-6-12-25(16-22)20(26)15-28-19-9-3-2-4-10-19/h2-5,7-10,13H,6,11-12,14-16H2,1H3,(H,24,27)
InChIKeyWKHMCOAZCZTQHX-UHFFFAOYSA-N
XLogP3.86
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.52
LogP ≤ 53.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(3R)-N-benzyl-3-methyl-1-(2-phenylsulfanylacetyl)piperidine-3-carboxamide
CID 93071245
(3R)-N-[(3-methoxyphenyl)methyl]-3-methyl-1-(2-phenylsulfanylacetyl)piperidine-3-carboxamide
CID 95087458
(3S)-N-[(3-fluorophenyl)methyl]-3-methyl-1-[2-(4-methylphenyl)acetyl]piperidine-3-carboxamide
CID 95087652
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)-N-benzyl-1-(3-fluorobenzoyl)-3-methylpiperidine-3-carboxamide
CID 95087628
(3R)-N-benzyl-1-[2-(4-fluorophenyl)acetyl]-3-methylpiperidine-3-carboxamide
CID 95087574
(3S)-N-[(3-fluorophenyl)methyl]-3-methyl-1-(3-methylbenzoyl)piperidine-3-carboxamide
CID 95087648
(3S)-3-N-benzyl-1-N-(3-fluorophenyl)-3-methylpiperidine-1,3-dicarboxamide
CID 95088103
(3S)-1-(2-ethoxybenzoyl)-N-[(3-fluorophenyl)methyl]-3-methylpiperidine-3-carboxamide
CID 95087666
N-[(3-fluorophenyl)methyl]-3-methyl-1-methylsulfonylpiperidine-3-carboxamide
CID 53117562
(3R)-N-benzyl-1-butanoyl-3-methylpiperidine-3-carboxamide
CID 93071246

Frequently Asked Questions

What is the IUPAC name of N-[(3-fluorophenyl)methyl]-3-methyl-1-(2-phenylsulfanylacetyl)piperidine-3-carboxamide?
The IUPAC name of N-[(3-fluorophenyl)methyl]-3-methyl-1-(2-phenylsulfanylacetyl)piperidine-3-carboxamide (CID 53011180) is N-[(3-fluorophenyl)methyl]-3-methyl-1-(2-phenylsulfanylacetyl)piperidine-3-carboxamide.
What is the SMILES notation for N-[(3-fluorophenyl)methyl]-3-methyl-1-(2-phenylsulfanylacetyl)piperidine-3-carboxamide?
The canonical SMILES for N-[(3-fluorophenyl)methyl]-3-methyl-1-(2-phenylsulfanylacetyl)piperidine-3-carboxamide is CC1(C(=O)NCc2cccc(F)c2)CCCN(C(=O)CSc2ccccc2)C1.
What is the InChIKey of N-[(3-fluorophenyl)methyl]-3-methyl-1-(2-phenylsulfanylacetyl)piperidine-3-carboxamide?
The InChIKey is WKHMCOAZCZTQHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25FN2O2S/c1-22(21(27)24-14-17-7-5-8-18(23)13-17)11-6-12-25(16-22)20(26)15-28-19-9-3-2-4-10-19/h2-5,7-10,13H,6,11-12,14-16H2,1H3,(H,24,27).
What are the key properties of N-[(3-fluorophenyl)methyl]-3-methyl-1-(2-phenylsulfanylacetyl)piperidine-3-carboxamide?
N-[(3-fluorophenyl)methyl]-3-methyl-1-(2-phenylsulfanylacetyl)piperidine-3-carboxamide has a molecular weight of 400.52 g/mol, XLogP of 3.86, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-fluorophenyl)methyl]-3-methyl-1-(2-phenylsulfanylacetyl)piperidine-3-carboxamide is sourced from PubChem (CID 53011180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).