1-[2-benzyl-1-(3,5-dimethylbenzoyl)piperidin-4-yl]-4-phenylpiperidine-4-carboxylic acid

C33H38N2O3 — CID 18319943

IUPAC1-[2-benzyl-1-(3,5-dimethylbenzoyl)piperidin-4-yl]-4-phenylpiperidine-4-carboxylic acid
SMILESCc1cc(C)cc(C(=O)N2CCC(N3CCC(C(=O)O)(c4ccccc4)CC3)CC2Cc2ccccc2)c1
InChIInChI=1S/C33H38N2O3/c1-24-19-25(2)21-27(20-24)31(36)35-16-13-29(23-30(35)22-26-9-5-3-6-10-26)34-17-14-33(15-18-34,32(37)38)28-11-7-4-8-12-28/h3-12,19-21,29-30H,13-18,22-23H2,1-2H3,(H,37,38)
InChIKeyNQJMUQAXMFDMPW-UHFFFAOYSA-N
MW510.68 g/mol
LogP5.64
Rot. Bonds6

About 1-[2-benzyl-1-(3,5-dimethylbenzoyl)piperidin-4-yl]-4-phenylpiperidine-4-carboxylic acid

1-[2-benzyl-1-(3,5-dimethylbenzoyl)piperidin-4-yl]-4-phenylpiperidine-4-carboxylic acid (PubChem CID 18319943) has the molecular formula C33H38N2O3 and a molecular weight of 510.68 g/mol. Its IUPAC name is 1-[2-benzyl-1-(3,5-dimethylbenzoyl)piperidin-4-yl]-4-phenylpiperidine-4-carboxylic acid.

Molecular Properties

Compound Name1-[2-benzyl-1-(3,5-dimethylbenzoyl)piperidin-4-yl]-4-phenylpiperidine-4-carboxylic acid
PubChem CID18319943
Molecular FormulaC33H38N2O3
Molecular Weight510.68 g/mol
Exact Mass510.29
IUPAC Name1-[2-benzyl-1-(3,5-dimethylbenzoyl)piperidin-4-yl]-4-phenylpiperidine-4-carboxylic acid
SMILESCc1cc(C)cc(C(=O)N2CCC(N3CCC(C(=O)O)(c4ccccc4)CC3)CC2Cc2ccccc2)c1
InChIInChI=1S/C33H38N2O3/c1-24-19-25(2)21-27(20-24)31(36)35-16-13-29(23-30(35)22-26-9-5-3-6-10-26)34-17-14-33(15-18-34,32(37)38)28-11-7-4-8-12-28/h3-12,19-21,29-30H,13-18,22-23H2,1-2H3,(H,37,38)
InChIKeyNQJMUQAXMFDMPW-UHFFFAOYSA-N
XLogP5.64
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500510.68
LogP ≤ 55.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 1-[2-benzyl-1-(3,5-dimethylbenzoyl)piperidin-4-yl]-4-phenylpiperidine-4-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[(2S,4S)-4-(4-aminopiperidin-1-yl)-2-benzylpiperidin-1-yl]-(3,5-dimethylphenyl)methanone
CID 86756203
2-amino-N-[1-[(2S,4S)-2-benzyl-1-(3,5-dimethylbenzoyl)piperidin-4-yl]piperidin-4-yl]benzamide
CID 86756202
1-[1-[(2R,4R)-2-benzyl-1-(3,5-dimethylbenzoyl)piperidin-4-yl]piperidin-4-yl]-3-propanoylbenzimidazol-2-one
CID 22947871
[3,5-bis(trifluoromethyl)phenyl]-[(2R,4S)-4-[4-phenyl-4-(pyrrolidine-1-carbonyl)piperidin-1-yl]-2-[[4-(trifluoromethyl)phenyl]methyl]piperidin-1-yl]methanone
CID 22947889
1-benzyl-1-[(2R,4S)-2-benzyl-1-(3,5-dimethylbenzoyl)piperidin-4-yl]urea
CID 57238379
[(2S,4S)-2-benzyl-4-(2-ethylanilino)piperidin-1-yl]-(3,5-dimethylphenyl)methanone
CID 67702793
[(2R,4S)-2-benzyl-4-[2-(2-chlorophenyl)ethylamino]piperidin-1-yl]-(3,5-dimethylphenyl)methanone
CID 57185217
[(2S,4S)-2-benzyl-4-[2-(2-chlorophenyl)ethylamino]piperidin-1-yl]-(3,5-dimethylphenyl)methanone
CID 57261989
N-[1-[2-benzyl-1-(2,4-dimethyl-1,3-thiazole-5-carbonyl)piperidin-4-yl]-4-phenylpiperidin-4-yl]acetamide
CID 18319930
[(2S,4R)-2-benzyl-4-(pyridin-3-ylmethylamino)piperidin-1-yl]-(3,5-dimethylphenyl)methanone
CID 57019367
[3-[4-[(2R)-2-benzyl-1-[3,5-bis(trifluoromethyl)benzoyl]piperidin-4-yl]piperazin-1-yl]azetidin-1-yl]-cyclopropylmethanone
CID 87732689
[(2R,4S)-2-benzyl-4-[[3-(trifluoromethyl)phenyl]methylamino]piperidin-1-yl]-(3,5-dimethylphenyl)methanone
CID 57011750

Frequently Asked Questions

What is the IUPAC name of 1-[2-benzyl-1-(3,5-dimethylbenzoyl)piperidin-4-yl]-4-phenylpiperidine-4-carboxylic acid?
The IUPAC name of 1-[2-benzyl-1-(3,5-dimethylbenzoyl)piperidin-4-yl]-4-phenylpiperidine-4-carboxylic acid (CID 18319943) is 1-[2-benzyl-1-(3,5-dimethylbenzoyl)piperidin-4-yl]-4-phenylpiperidine-4-carboxylic acid.
What is the SMILES notation for 1-[2-benzyl-1-(3,5-dimethylbenzoyl)piperidin-4-yl]-4-phenylpiperidine-4-carboxylic acid?
The canonical SMILES for 1-[2-benzyl-1-(3,5-dimethylbenzoyl)piperidin-4-yl]-4-phenylpiperidine-4-carboxylic acid is Cc1cc(C)cc(C(=O)N2CCC(N3CCC(C(=O)O)(c4ccccc4)CC3)CC2Cc2ccccc2)c1.
What is the InChIKey of 1-[2-benzyl-1-(3,5-dimethylbenzoyl)piperidin-4-yl]-4-phenylpiperidine-4-carboxylic acid?
The InChIKey is NQJMUQAXMFDMPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H38N2O3/c1-24-19-25(2)21-27(20-24)31(36)35-16-13-29(23-30(35)22-26-9-5-3-6-10-26)34-17-14-33(15-18-34,32(37)38)28-11-7-4-8-12-28/h3-12,19-21,29-30H,13-18,22-23H2,1-2H3,(H,37,38).
What are the key properties of 1-[2-benzyl-1-(3,5-dimethylbenzoyl)piperidin-4-yl]-4-phenylpiperidine-4-carboxylic acid?
1-[2-benzyl-1-(3,5-dimethylbenzoyl)piperidin-4-yl]-4-phenylpiperidine-4-carboxylic acid has a molecular weight of 510.68 g/mol, XLogP of 5.64, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-benzyl-1-(3,5-dimethylbenzoyl)piperidin-4-yl]-4-phenylpiperidine-4-carboxylic acid is sourced from PubChem (CID 18319943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).