(3S)-1-[2-(4-fluorophenyl)acetyl]-N-[(3-methoxyphenyl)methyl]-3-methylpiperidine-3-carboxamide

C23H27FN2O3 — CID 95087413

IUPAC(3S)-1-[2-(4-fluorophenyl)acetyl]-N-[(3-methoxyphenyl)methyl]-3-methylpiperidine-3-carboxamide
SMILESCOc1cccc(CNC(=O)[C@@]2(C)CCCN(C(=O)Cc3ccc(F)cc3)C2)c1
InChIInChI=1S/C23H27FN2O3/c1-23(22(28)25-15-18-5-3-6-20(13-18)29-2)11-4-12-26(16-23)21(27)14-17-7-9-19(24)10-8-17/h3,5-10,13H,4,11-12,14-16H2,1-2H3,(H,25,28)/t23-/m0/s1
InChIKeyFQMRCTCENHCDGP-QHCPKHFHSA-N
MW398.48 g/mol
LogP3.32
Rot. Bonds6

About (3S)-1-[2-(4-fluorophenyl)acetyl]-N-[(3-methoxyphenyl)methyl]-3-methylpiperidine-3-carboxamide

(3S)-1-[2-(4-fluorophenyl)acetyl]-N-[(3-methoxyphenyl)methyl]-3-methylpiperidine-3-carboxamide (PubChem CID 95087413) has the molecular formula C23H27FN2O3 and a molecular weight of 398.48 g/mol. Its IUPAC name is (3S)-1-[2-(4-fluorophenyl)acetyl]-N-[(3-methoxyphenyl)methyl]-3-methylpiperidine-3-carboxamide.

Molecular Properties

Compound Name(3S)-1-[2-(4-fluorophenyl)acetyl]-N-[(3-methoxyphenyl)methyl]-3-methylpiperidine-3-carboxamide
PubChem CID95087413
Molecular FormulaC23H27FN2O3
Molecular Weight398.48 g/mol
Exact Mass398.20
IUPAC Name(3S)-1-[2-(4-fluorophenyl)acetyl]-N-[(3-methoxyphenyl)methyl]-3-methylpiperidine-3-carboxamide
SMILESCOc1cccc(CNC(=O)[C@@]2(C)CCCN(C(=O)Cc3ccc(F)cc3)C2)c1
InChIInChI=1S/C23H27FN2O3/c1-23(22(28)25-15-18-5-3-6-20(13-18)29-2)11-4-12-26(16-23)21(27)14-17-7-9-19(24)10-8-17/h3,5-10,13H,4,11-12,14-16H2,1-2H3,(H,25,28)/t23-/m0/s1
InChIKeyFQMRCTCENHCDGP-QHCPKHFHSA-N
XLogP3.32
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.48
LogP ≤ 53.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[2-(4-fluorophenyl)acetyl]-N-[(3-methoxyphenyl)methyl]-3-methylpiperidine-3-carboxamide
CID 53117070
1-[2-(4-methoxyphenyl)acetyl]-N-[(3-methoxyphenyl)methyl]-3-methylpiperidine-3-carboxamide
CID 53117073
(3R)-1-[2-(4-methoxyphenyl)acetyl]-N-[(3-methoxyphenyl)methyl]-3-methylpiperidine-3-carboxamide
CID 95087420
(3R)-N-benzyl-1-[2-(4-fluorophenyl)acetyl]-3-methylpiperidine-3-carboxamide
CID 95087574
N-[(3-methoxyphenyl)methyl]-1-[3-(4-methoxyphenyl)propanoyl]-3-methylpiperidine-3-carboxamide
CID 53117074
(3S)-N-[(3-fluorophenyl)methyl]-3-methyl-1-[2-(4-methylphenyl)acetyl]piperidine-3-carboxamide
CID 95087652
3-N-[(4-fluorophenyl)methyl]-1-N-(3-methoxyphenyl)-3-methylpiperidine-1,3-dicarboxamide
CID 53117302
(3R)-N-[(3-methoxyphenyl)methyl]-3-methyl-1-(2-phenylsulfanylacetyl)piperidine-3-carboxamide
CID 95087458
(3R)-N-[(4-fluorophenyl)methyl]-3-methyl-1-[2-(4-methylphenyl)acetyl]piperidine-3-carboxamide
CID 95087491
(3S)-1-[2-(4-chlorophenoxy)acetyl]-N-[(3-methoxyphenyl)methyl]-3-methylpiperidine-3-carboxamide
CID 95087445
(3S)-N-[(4-methoxyphenyl)methyl]-3-methyl-1-[2-(4-methylphenyl)acetyl]piperidine-3-carboxamide
CID 95087326
(3R)-3-N-[(3-methoxyphenyl)methyl]-3-methyl-1-N-phenylpiperidine-1,3-dicarboxamide
CID 95087786

Frequently Asked Questions

What is the IUPAC name of (3S)-1-[2-(4-fluorophenyl)acetyl]-N-[(3-methoxyphenyl)methyl]-3-methylpiperidine-3-carboxamide?
The IUPAC name of (3S)-1-[2-(4-fluorophenyl)acetyl]-N-[(3-methoxyphenyl)methyl]-3-methylpiperidine-3-carboxamide (CID 95087413) is (3S)-1-[2-(4-fluorophenyl)acetyl]-N-[(3-methoxyphenyl)methyl]-3-methylpiperidine-3-carboxamide.
What is the SMILES notation for (3S)-1-[2-(4-fluorophenyl)acetyl]-N-[(3-methoxyphenyl)methyl]-3-methylpiperidine-3-carboxamide?
The canonical SMILES for (3S)-1-[2-(4-fluorophenyl)acetyl]-N-[(3-methoxyphenyl)methyl]-3-methylpiperidine-3-carboxamide is COc1cccc(CNC(=O)[C@@]2(C)CCCN(C(=O)Cc3ccc(F)cc3)C2)c1.
What is the InChIKey of (3S)-1-[2-(4-fluorophenyl)acetyl]-N-[(3-methoxyphenyl)methyl]-3-methylpiperidine-3-carboxamide?
The InChIKey is FQMRCTCENHCDGP-QHCPKHFHSA-N. The full InChI is InChI=1S/C23H27FN2O3/c1-23(22(28)25-15-18-5-3-6-20(13-18)29-2)11-4-12-26(16-23)21(27)14-17-7-9-19(24)10-8-17/h3,5-10,13H,4,11-12,14-16H2,1-2H3,(H,25,28)/t23-/m0/s1.
What are the key properties of (3S)-1-[2-(4-fluorophenyl)acetyl]-N-[(3-methoxyphenyl)methyl]-3-methylpiperidine-3-carboxamide?
(3S)-1-[2-(4-fluorophenyl)acetyl]-N-[(3-methoxyphenyl)methyl]-3-methylpiperidine-3-carboxamide has a molecular weight of 398.48 g/mol, XLogP of 3.32, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-[2-(4-fluorophenyl)acetyl]-N-[(3-methoxyphenyl)methyl]-3-methylpiperidine-3-carboxamide is sourced from PubChem (CID 95087413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).