4-[4-(4-acetylphenyl)phenyl]-N-[(4-methoxyphenyl)methyl]-1-(pyridin-2-ylmethyl)piperidine-4-carboxamide

C34H35N3O3 — CID 101408949

IUPAC4-[4-(4-acetylphenyl)phenyl]-N-[(4-methoxyphenyl)methyl]-1-(pyridin-2-ylmethyl)piperidine-4-carboxamide
SMILESCOc1ccc(CNC(=O)C2(c3ccc(-c4ccc(C(C)=O)cc4)cc3)CCN(Cc3ccccn3)CC2)cc1
InChIInChI=1S/C34H35N3O3/c1-25(38)27-8-10-28(11-9-27)29-12-14-30(15-13-29)34(33(39)36-23-26-6-16-32(40-2)17-7-26)18-21-37(22-19-34)24-31-5-3-4-20-35-31/h3-17,20H,18-19,21-24H2,1-2H3,(H,36,39)
InChIKeyNAVOQWHANRBBGB-UHFFFAOYSA-N
MW533.67 g/mol
LogP5.81
Rot. Bonds9

About 4-[4-(4-acetylphenyl)phenyl]-N-[(4-methoxyphenyl)methyl]-1-(pyridin-2-ylmethyl)piperidine-4-carboxamide

4-[4-(4-acetylphenyl)phenyl]-N-[(4-methoxyphenyl)methyl]-1-(pyridin-2-ylmethyl)piperidine-4-carboxamide (PubChem CID 101408949) has the molecular formula C34H35N3O3 and a molecular weight of 533.67 g/mol. Its IUPAC name is 4-[4-(4-acetylphenyl)phenyl]-N-[(4-methoxyphenyl)methyl]-1-(pyridin-2-ylmethyl)piperidine-4-carboxamide.

Molecular Properties

Compound Name4-[4-(4-acetylphenyl)phenyl]-N-[(4-methoxyphenyl)methyl]-1-(pyridin-2-ylmethyl)piperidine-4-carboxamide
PubChem CID101408949
Molecular FormulaC34H35N3O3
Molecular Weight533.67 g/mol
Exact Mass533.27
IUPAC Name4-[4-(4-acetylphenyl)phenyl]-N-[(4-methoxyphenyl)methyl]-1-(pyridin-2-ylmethyl)piperidine-4-carboxamide
SMILESCOc1ccc(CNC(=O)C2(c3ccc(-c4ccc(C(C)=O)cc4)cc3)CCN(Cc3ccccn3)CC2)cc1
InChIInChI=1S/C34H35N3O3/c1-25(38)27-8-10-28(11-9-27)29-12-14-30(15-13-29)34(33(39)36-23-26-6-16-32(40-2)17-7-26)18-21-37(22-19-34)24-31-5-3-4-20-35-31/h3-17,20H,18-19,21-24H2,1-2H3,(H,36,39)
InChIKeyNAVOQWHANRBBGB-UHFFFAOYSA-N
XLogP5.81
TPSA71.53 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500533.67
LogP ≤ 55.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[(4-methoxyphenyl)methyl]-2-[4-(pyridin-2-ylmethyl)piperazin-1-yl]acetamide
CID 34727834
N-[(4-methoxyphenyl)methyl]-4-(pyridin-2-ylmethyl)piperazine-1-carboxamide
CID 113108170
N-[(4-methoxyphenyl)methyl]-1-(4-methylphenyl)cyclopropane-1-carboxamide
CID 113198206
4-methoxy-N-[[1-(pyridin-2-ylmethyl)piperidin-4-yl]methyl]benzamide
CID 16895998
N-[2-(4-methoxyphenyl)ethyl]-2-[1-oxo-2-(pyridin-2-ylmethyl)-2,7-diazaspiro[4.4]nonan-7-yl]acetamide
CID 175645484
1-(4-methoxyphenyl)-4-(pyridin-2-ylmethyl)piperazine
CID 134032862
1-(4-acetamidophenyl)-N-[(4-methoxyphenyl)methyl]cyclobutane-1-carboxamide
CID 53110552
9-[(4-methoxyphenyl)methyl]-4-(pyridin-2-ylmethyl)-1-oxa-4,9-diazaspiro[5.5]undecane;tris(2,2,2-trifluoroacetic acid)
CID 155824898
1-phenyl-N-(pyridin-2-ylmethyl)cyclopropane-1-carboxamide
CID 30944923
1-(4-fluorophenyl)-N-[(4-methoxyphenyl)methyl]cyclobutane-1-carboxamide
CID 110438220
N-(4-acetylphenyl)-4-(pyridin-2-ylmethyl)piperazine-1-carboxamide
CID 17184526
1-(4-aminophenyl)-N-(pyridin-2-ylmethyl)cyclopropane-1-carboxamide
CID 115913218

Frequently Asked Questions

What is the IUPAC name of 4-[4-(4-acetylphenyl)phenyl]-N-[(4-methoxyphenyl)methyl]-1-(pyridin-2-ylmethyl)piperidine-4-carboxamide?
The IUPAC name of 4-[4-(4-acetylphenyl)phenyl]-N-[(4-methoxyphenyl)methyl]-1-(pyridin-2-ylmethyl)piperidine-4-carboxamide (CID 101408949) is 4-[4-(4-acetylphenyl)phenyl]-N-[(4-methoxyphenyl)methyl]-1-(pyridin-2-ylmethyl)piperidine-4-carboxamide.
What is the SMILES notation for 4-[4-(4-acetylphenyl)phenyl]-N-[(4-methoxyphenyl)methyl]-1-(pyridin-2-ylmethyl)piperidine-4-carboxamide?
The canonical SMILES for 4-[4-(4-acetylphenyl)phenyl]-N-[(4-methoxyphenyl)methyl]-1-(pyridin-2-ylmethyl)piperidine-4-carboxamide is COc1ccc(CNC(=O)C2(c3ccc(-c4ccc(C(C)=O)cc4)cc3)CCN(Cc3ccccn3)CC2)cc1.
What is the InChIKey of 4-[4-(4-acetylphenyl)phenyl]-N-[(4-methoxyphenyl)methyl]-1-(pyridin-2-ylmethyl)piperidine-4-carboxamide?
The InChIKey is NAVOQWHANRBBGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H35N3O3/c1-25(38)27-8-10-28(11-9-27)29-12-14-30(15-13-29)34(33(39)36-23-26-6-16-32(40-2)17-7-26)18-21-37(22-19-34)24-31-5-3-4-20-35-31/h3-17,20H,18-19,21-24H2,1-2H3,(H,36,39).
What are the key properties of 4-[4-(4-acetylphenyl)phenyl]-N-[(4-methoxyphenyl)methyl]-1-(pyridin-2-ylmethyl)piperidine-4-carboxamide?
4-[4-(4-acetylphenyl)phenyl]-N-[(4-methoxyphenyl)methyl]-1-(pyridin-2-ylmethyl)piperidine-4-carboxamide has a molecular weight of 533.67 g/mol, XLogP of 5.81, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(4-acetylphenyl)phenyl]-N-[(4-methoxyphenyl)methyl]-1-(pyridin-2-ylmethyl)piperidine-4-carboxamide is sourced from PubChem (CID 101408949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).