1-[(3,5-dimethoxyphenyl)methyl]-3-[(4-pyridin-4-ylphenyl)methyl]piperidine-3-carboxamide

C27H31N3O3 — CID 110232347

IUPAC1-[(3,5-dimethoxyphenyl)methyl]-3-[(4-pyridin-4-ylphenyl)methyl]piperidine-3-carboxamide
SMILESCOc1cc(CN2CCCC(Cc3ccc(-c4ccncc4)cc3)(C(N)=O)C2)cc(OC)c1
InChIInChI=1S/C27H31N3O3/c1-32-24-14-21(15-25(16-24)33-2)18-30-13-3-10-27(19-30,26(28)31)17-20-4-6-22(7-5-20)23-8-11-29-12-9-23/h4-9,11-12,14-16H,3,10,13,17-19H2,1-2H3,(H2,28,31)
InChIKeyBQCTUSROXIBIOE-UHFFFAOYSA-N
MW445.56 g/mol
LogP4.08
Rot. Bonds8

About 1-[(3,5-dimethoxyphenyl)methyl]-3-[(4-pyridin-4-ylphenyl)methyl]piperidine-3-carboxamide

1-[(3,5-dimethoxyphenyl)methyl]-3-[(4-pyridin-4-ylphenyl)methyl]piperidine-3-carboxamide (PubChem CID 110232347) has the molecular formula C27H31N3O3 and a molecular weight of 445.56 g/mol. Its IUPAC name is 1-[(3,5-dimethoxyphenyl)methyl]-3-[(4-pyridin-4-ylphenyl)methyl]piperidine-3-carboxamide.

Molecular Properties

Compound Name1-[(3,5-dimethoxyphenyl)methyl]-3-[(4-pyridin-4-ylphenyl)methyl]piperidine-3-carboxamide
PubChem CID110232347
Molecular FormulaC27H31N3O3
Molecular Weight445.56 g/mol
Exact Mass445.24
IUPAC Name1-[(3,5-dimethoxyphenyl)methyl]-3-[(4-pyridin-4-ylphenyl)methyl]piperidine-3-carboxamide
SMILESCOc1cc(CN2CCCC(Cc3ccc(-c4ccncc4)cc3)(C(N)=O)C2)cc(OC)c1
InChIInChI=1S/C27H31N3O3/c1-32-24-14-21(15-25(16-24)33-2)18-30-13-3-10-27(19-30,26(28)31)17-20-4-6-22(7-5-20)23-8-11-29-12-9-23/h4-9,11-12,14-16H,3,10,13,17-19H2,1-2H3,(H2,28,31)
InChIKeyBQCTUSROXIBIOE-UHFFFAOYSA-N
XLogP4.08
TPSA77.68 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.56
LogP ≤ 54.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-[(4-fluorophenyl)methyl]-3-[(4-pyridin-4-ylphenyl)methyl]piperidine-3-carboxamide
CID 110232340
ethyl (3R)-3-[(3-methoxyphenyl)methyl]-1-(pyridin-4-ylmethyl)piperidine-3-carboxylate
CID 42395681
(3R)-1-[(3-methoxyphenyl)methyl]-N-methyl-3-[(4-pyridin-4-ylphenyl)methyl]pyrrolidine-3-carboxamide
CID 92610002
1-[(4-methoxyphenyl)methyl]-N-methyl-3-[(4-pyridin-4-ylphenyl)methyl]pyrrolidine-3-carboxamide
CID 110231391
1-[(5-methoxy-1,3-dimethylpyrazol-4-yl)methyl]-3-[(4-phenylphenyl)methyl]piperidine-3-carboxamide
CID 110232506
(3R)-N-propan-2-yl-1-(pyridin-3-ylmethyl)-3-[(4-pyridin-4-ylphenyl)methyl]piperidine-3-carboxamide
CID 92579692
1-(3-methoxybenzoyl)-3-[(3-pyridin-4-ylphenyl)methyl]piperidine-3-carboxamide
CID 110232160
1-[(3,4-dimethoxyphenyl)methyl]-3-[(4-thiophen-3-ylphenyl)methyl]pyrrolidine-3-carboxamide
CID 110231630
(3S)-N-propan-2-yl-1-(pyridin-4-ylmethyl)-3-[(4-pyridin-4-ylphenyl)methyl]pyrrolidine-3-carboxamide
CID 92580024
(3R)-3-[[4-(4-methoxyphenyl)phenyl]methyl]-1-(5-methylthiophene-3-carbonyl)piperidine-3-carboxamide
CID 92602397
(3S)-N-methyl-1-(pyridin-2-ylmethyl)-3-[(4-pyridin-4-ylphenyl)methyl]piperidine-3-carboxamide
CID 92609608
(3R)-N-propyl-1-(pyridin-3-ylmethyl)-3-[(4-pyridin-4-ylphenyl)methyl]piperidine-3-carboxamide
CID 92587333

Frequently Asked Questions

What is the IUPAC name of 1-[(3,5-dimethoxyphenyl)methyl]-3-[(4-pyridin-4-ylphenyl)methyl]piperidine-3-carboxamide?
The IUPAC name of 1-[(3,5-dimethoxyphenyl)methyl]-3-[(4-pyridin-4-ylphenyl)methyl]piperidine-3-carboxamide (CID 110232347) is 1-[(3,5-dimethoxyphenyl)methyl]-3-[(4-pyridin-4-ylphenyl)methyl]piperidine-3-carboxamide.
What is the SMILES notation for 1-[(3,5-dimethoxyphenyl)methyl]-3-[(4-pyridin-4-ylphenyl)methyl]piperidine-3-carboxamide?
The canonical SMILES for 1-[(3,5-dimethoxyphenyl)methyl]-3-[(4-pyridin-4-ylphenyl)methyl]piperidine-3-carboxamide is COc1cc(CN2CCCC(Cc3ccc(-c4ccncc4)cc3)(C(N)=O)C2)cc(OC)c1.
What is the InChIKey of 1-[(3,5-dimethoxyphenyl)methyl]-3-[(4-pyridin-4-ylphenyl)methyl]piperidine-3-carboxamide?
The InChIKey is BQCTUSROXIBIOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31N3O3/c1-32-24-14-21(15-25(16-24)33-2)18-30-13-3-10-27(19-30,26(28)31)17-20-4-6-22(7-5-20)23-8-11-29-12-9-23/h4-9,11-12,14-16H,3,10,13,17-19H2,1-2H3,(H2,28,31).
What are the key properties of 1-[(3,5-dimethoxyphenyl)methyl]-3-[(4-pyridin-4-ylphenyl)methyl]piperidine-3-carboxamide?
1-[(3,5-dimethoxyphenyl)methyl]-3-[(4-pyridin-4-ylphenyl)methyl]piperidine-3-carboxamide has a molecular weight of 445.56 g/mol, XLogP of 4.08, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3,5-dimethoxyphenyl)methyl]-3-[(4-pyridin-4-ylphenyl)methyl]piperidine-3-carboxamide is sourced from PubChem (CID 110232347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).