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

C25H33N3O2 — CID 92578906

IUPAC(3S)-N,N-dimethyl-1-(3-methylbutanoyl)-3-[(3-pyridin-4-ylphenyl)methyl]piperidine-3-carboxamide
SMILESCC(C)CC(=O)N1CCC[C@@](Cc2cccc(-c3ccncc3)c2)(C(=O)N(C)C)C1
InChIInChI=1S/C25H33N3O2/c1-19(2)15-23(29)28-14-6-11-25(18-28,24(30)27(3)4)17-20-7-5-8-22(16-20)21-9-12-26-13-10-21/h5,7-10,12-13,16,19H,6,11,14-15,17-18H2,1-4H3/t25-/m0/s1
InChIKeyTVRXANSRIKKXER-VWLOTQADSA-N
MW407.56 g/mol
LogP4.03
Rot. Bonds6

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

(3S)-N,N-dimethyl-1-(3-methylbutanoyl)-3-[(3-pyridin-4-ylphenyl)methyl]piperidine-3-carboxamide (PubChem CID 92578906) has the molecular formula C25H33N3O2 and a molecular weight of 407.56 g/mol. Its IUPAC name is (3S)-N,N-dimethyl-1-(3-methylbutanoyl)-3-[(3-pyridin-4-ylphenyl)methyl]piperidine-3-carboxamide.

Molecular Properties

Compound Name(3S)-N,N-dimethyl-1-(3-methylbutanoyl)-3-[(3-pyridin-4-ylphenyl)methyl]piperidine-3-carboxamide
PubChem CID92578906
Molecular FormulaC25H33N3O2
Molecular Weight407.56 g/mol
Exact Mass407.26
IUPAC Name(3S)-N,N-dimethyl-1-(3-methylbutanoyl)-3-[(3-pyridin-4-ylphenyl)methyl]piperidine-3-carboxamide
SMILESCC(C)CC(=O)N1CCC[C@@](Cc2cccc(-c3ccncc3)c2)(C(=O)N(C)C)C1
InChIInChI=1S/C25H33N3O2/c1-19(2)15-23(29)28-14-6-11-25(18-28,24(30)27(3)4)17-20-7-5-8-22(16-20)21-9-12-26-13-10-21/h5,7-10,12-13,16,19H,6,11,14-15,17-18H2,1-4H3/t25-/m0/s1
InChIKeyTVRXANSRIKKXER-VWLOTQADSA-N
XLogP4.03
TPSA53.51 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.56
LogP ≤ 54.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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

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Related Compounds

(3S)-N,N-dimethyl-1-(2-phenylacetyl)-3-[(3-pyridin-4-ylphenyl)methyl]piperidine-3-carboxamide
CID 92604924
N-ethyl-1-(3-methylbutanoyl)-3-[(3-pyridin-4-ylphenyl)methyl]piperidine-3-carboxamide
CID 110232111
(3S)-1-(2-ethylbutanoyl)-N,N-dimethyl-3-[(3-pyridin-4-ylphenyl)methyl]piperidine-3-carboxamide
CID 92585893
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
(3S)-N,N-dimethyl-1-[2-(3-methylphenyl)acetyl]-3-[(3-pyridin-4-ylphenyl)methyl]pyrrolidine-3-carboxamide
CID 92560568
(3R)-1-(2-methoxyacetyl)-N,N-dimethyl-3-[(3-phenylphenyl)methyl]piperidine-3-carboxamide
CID 95851011
N,N-dimethyl-3-[(3-phenylphenyl)methyl]-1-(pyridine-4-carbonyl)pyrrolidine-3-carboxamide
CID 110243400
(3S)-1-(3,3-dimethylbutanoyl)-N-propan-2-yl-3-[(3-pyridin-4-ylphenyl)methyl]piperidine-3-carboxamide
CID 92579617
1-(2-acetamidoacetyl)-N,N-dimethyl-3-[[3-(3-methylphenyl)phenyl]methyl]piperidine-3-carboxamide
CID 110243960
(3S)-1-(2-ethylbutanoyl)-N,N-dimethyl-3-[(3-pyridin-3-ylphenyl)methyl]piperidine-3-carboxamide
CID 92585891

Frequently Asked Questions

What is the IUPAC name of (3S)-N,N-dimethyl-1-(3-methylbutanoyl)-3-[(3-pyridin-4-ylphenyl)methyl]piperidine-3-carboxamide?
The IUPAC name of (3S)-N,N-dimethyl-1-(3-methylbutanoyl)-3-[(3-pyridin-4-ylphenyl)methyl]piperidine-3-carboxamide (CID 92578906) is (3S)-N,N-dimethyl-1-(3-methylbutanoyl)-3-[(3-pyridin-4-ylphenyl)methyl]piperidine-3-carboxamide.
What is the SMILES notation for (3S)-N,N-dimethyl-1-(3-methylbutanoyl)-3-[(3-pyridin-4-ylphenyl)methyl]piperidine-3-carboxamide?
The canonical SMILES for (3S)-N,N-dimethyl-1-(3-methylbutanoyl)-3-[(3-pyridin-4-ylphenyl)methyl]piperidine-3-carboxamide is CC(C)CC(=O)N1CCC[C@@](Cc2cccc(-c3ccncc3)c2)(C(=O)N(C)C)C1.
What is the InChIKey of (3S)-N,N-dimethyl-1-(3-methylbutanoyl)-3-[(3-pyridin-4-ylphenyl)methyl]piperidine-3-carboxamide?
The InChIKey is TVRXANSRIKKXER-VWLOTQADSA-N. The full InChI is InChI=1S/C25H33N3O2/c1-19(2)15-23(29)28-14-6-11-25(18-28,24(30)27(3)4)17-20-7-5-8-22(16-20)21-9-12-26-13-10-21/h5,7-10,12-13,16,19H,6,11,14-15,17-18H2,1-4H3/t25-/m0/s1.
What are the key properties of (3S)-N,N-dimethyl-1-(3-methylbutanoyl)-3-[(3-pyridin-4-ylphenyl)methyl]piperidine-3-carboxamide?
(3S)-N,N-dimethyl-1-(3-methylbutanoyl)-3-[(3-pyridin-4-ylphenyl)methyl]piperidine-3-carboxamide has a molecular weight of 407.56 g/mol, XLogP of 4.03, 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-(3-methylbutanoyl)-3-[(3-pyridin-4-ylphenyl)methyl]piperidine-3-carboxamide is sourced from PubChem (CID 92578906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).