(3S)-N,N-dimethyl-1-(2-phenylacetyl)-3-[(3-pyridin-4-ylphenyl)methyl]piperidine-3-carboxamide

C28H31N3O2 — CID 92604924

IUPAC(3S)-N,N-dimethyl-1-(2-phenylacetyl)-3-[(3-pyridin-4-ylphenyl)methyl]piperidine-3-carboxamide
SMILESCN(C)C(=O)[C@]1(Cc2cccc(-c3ccncc3)c2)CCCN(C(=O)Cc2ccccc2)C1
InChIInChI=1S/C28H31N3O2/c1-30(2)27(33)28(20-23-10-6-11-25(18-23)24-12-15-29-16-13-24)14-7-17-31(21-28)26(32)19-22-8-4-3-5-9-22/h3-6,8-13,15-16,18H,7,14,17,19-21H2,1-2H3/t28-/m0/s1
InChIKeyUAKCFISBPPQHKL-NDEPHWFRSA-N
MW441.58 g/mol
LogP4.23
Rot. Bonds6

About (3S)-N,N-dimethyl-1-(2-phenylacetyl)-3-[(3-pyridin-4-ylphenyl)methyl]piperidine-3-carboxamide

(3S)-N,N-dimethyl-1-(2-phenylacetyl)-3-[(3-pyridin-4-ylphenyl)methyl]piperidine-3-carboxamide (PubChem CID 92604924) has the molecular formula C28H31N3O2 and a molecular weight of 441.58 g/mol. Its IUPAC name is (3S)-N,N-dimethyl-1-(2-phenylacetyl)-3-[(3-pyridin-4-ylphenyl)methyl]piperidine-3-carboxamide.

Molecular Properties

Compound Name(3S)-N,N-dimethyl-1-(2-phenylacetyl)-3-[(3-pyridin-4-ylphenyl)methyl]piperidine-3-carboxamide
PubChem CID92604924
Molecular FormulaC28H31N3O2
Molecular Weight441.58 g/mol
Exact Mass441.24
IUPAC Name(3S)-N,N-dimethyl-1-(2-phenylacetyl)-3-[(3-pyridin-4-ylphenyl)methyl]piperidine-3-carboxamide
SMILESCN(C)C(=O)[C@]1(Cc2cccc(-c3ccncc3)c2)CCCN(C(=O)Cc2ccccc2)C1
InChIInChI=1S/C28H31N3O2/c1-30(2)27(33)28(20-23-10-6-11-25(18-23)24-12-15-29-16-13-24)14-7-17-31(21-28)26(32)19-22-8-4-3-5-9-22/h3-6,8-13,15-16,18H,7,14,17,19-21H2,1-2H3/t28-/m0/s1
InChIKeyUAKCFISBPPQHKL-NDEPHWFRSA-N
XLogP4.23
TPSA53.51 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.58
LogP ≤ 54.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze (3S)-N,N-dimethyl-1-(2-phenylacetyl)-3-[(3-pyridin-4-ylphenyl)methyl]piperidine-3-carboxamide with MolForge

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Related Compounds

(3S)-N,N-dimethyl-1-(3-methylbutanoyl)-3-[(3-pyridin-4-ylphenyl)methyl]piperidine-3-carboxamide
CID 92578906
(3S)-N,N-dimethyl-1-[2-(3-methylphenyl)acetyl]-3-[(3-pyridin-4-ylphenyl)methyl]pyrrolidine-3-carboxamide
CID 92560568
(3S)-1-(2-ethylbutanoyl)-N,N-dimethyl-3-[(3-pyridin-4-ylphenyl)methyl]piperidine-3-carboxamide
CID 92585893
(3R)-1-(2-methoxyacetyl)-N,N-dimethyl-3-[(3-phenylphenyl)methyl]piperidine-3-carboxamide
CID 95851011
1-butanoyl-N,N-dimethyl-3-[(3-pyridin-4-ylphenyl)methyl]pyrrolidine-3-carboxamide
CID 110229625
(3R)-N,N-dimethyl-1-(pyridine-3-carbonyl)-3-[(3-pyridin-4-ylphenyl)methyl]piperidine-3-carboxamide
CID 92605015
(3S)-N,N-dimethyl-1-(pyridine-3-carbonyl)-3-[(3-pyridin-4-ylphenyl)methyl]piperidine-3-carboxamide
CID 92605016
N,N-dimethyl-3-[(3-phenylphenyl)methyl]-1-(pyridine-4-carbonyl)pyrrolidine-3-carboxamide
CID 110243400
N,N-dimethyl-4-[(3-phenylphenyl)methyl]-1-(2-pyridin-3-ylacetyl)piperidine-4-carboxamide
CID 155982938
(3S)-N,N-dimethyl-3-[(3-phenylphenyl)methyl]-1-(pyridin-4-ylmethyl)pyrrolidine-3-carboxamide
CID 92605591
(3S)-N,N-dimethyl-1-(2-pyridin-2-ylacetyl)-3-[(3-thiophen-2-ylphenyl)methyl]piperidine-3-carboxamide
CID 92604934
N,N-dimethyl-3-[(4-phenylphenyl)methyl]-1-(2-pyridin-2-ylacetyl)piperidine-3-carboxamide
CID 110232469

Frequently Asked Questions

What is the IUPAC name of (3S)-N,N-dimethyl-1-(2-phenylacetyl)-3-[(3-pyridin-4-ylphenyl)methyl]piperidine-3-carboxamide?
The IUPAC name of (3S)-N,N-dimethyl-1-(2-phenylacetyl)-3-[(3-pyridin-4-ylphenyl)methyl]piperidine-3-carboxamide (CID 92604924) is (3S)-N,N-dimethyl-1-(2-phenylacetyl)-3-[(3-pyridin-4-ylphenyl)methyl]piperidine-3-carboxamide.
What is the SMILES notation for (3S)-N,N-dimethyl-1-(2-phenylacetyl)-3-[(3-pyridin-4-ylphenyl)methyl]piperidine-3-carboxamide?
The canonical SMILES for (3S)-N,N-dimethyl-1-(2-phenylacetyl)-3-[(3-pyridin-4-ylphenyl)methyl]piperidine-3-carboxamide is CN(C)C(=O)[C@]1(Cc2cccc(-c3ccncc3)c2)CCCN(C(=O)Cc2ccccc2)C1.
What is the InChIKey of (3S)-N,N-dimethyl-1-(2-phenylacetyl)-3-[(3-pyridin-4-ylphenyl)methyl]piperidine-3-carboxamide?
The InChIKey is UAKCFISBPPQHKL-NDEPHWFRSA-N. The full InChI is InChI=1S/C28H31N3O2/c1-30(2)27(33)28(20-23-10-6-11-25(18-23)24-12-15-29-16-13-24)14-7-17-31(21-28)26(32)19-22-8-4-3-5-9-22/h3-6,8-13,15-16,18H,7,14,17,19-21H2,1-2H3/t28-/m0/s1.
What are the key properties of (3S)-N,N-dimethyl-1-(2-phenylacetyl)-3-[(3-pyridin-4-ylphenyl)methyl]piperidine-3-carboxamide?
(3S)-N,N-dimethyl-1-(2-phenylacetyl)-3-[(3-pyridin-4-ylphenyl)methyl]piperidine-3-carboxamide has a molecular weight of 441.58 g/mol, XLogP of 4.23, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-N,N-dimethyl-1-(2-phenylacetyl)-3-[(3-pyridin-4-ylphenyl)methyl]piperidine-3-carboxamide is sourced from PubChem (CID 92604924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).