1-[4-(3,4-dichlorophenyl)benzoyl]-4-phenylpiperidine-4-carboxylic acid

C25H21Cl2NO3 — CID 68508237

IUPAC1-[4-(3,4-dichlorophenyl)benzoyl]-4-phenylpiperidine-4-carboxylic acid
SMILESO=C(c1ccc(-c2ccc(Cl)c(Cl)c2)cc1)N1CCC(C(=O)O)(c2ccccc2)CC1
InChIInChI=1S/C25H21Cl2NO3/c26-21-11-10-19(16-22(21)27)17-6-8-18(9-7-17)23(29)28-14-12-25(13-15-28,24(30)31)20-4-2-1-3-5-20/h1-11,16H,12-15H2,(H,30,31)
InChIKeyAKVMDLZIBYVMQI-UHFFFAOYSA-N
MW454.35 g/mol
LogP5.92
Rot. Bonds4

About 1-[4-(3,4-dichlorophenyl)benzoyl]-4-phenylpiperidine-4-carboxylic acid

1-[4-(3,4-dichlorophenyl)benzoyl]-4-phenylpiperidine-4-carboxylic acid (PubChem CID 68508237) has the molecular formula C25H21Cl2NO3 and a molecular weight of 454.35 g/mol. Its IUPAC name is 1-[4-(3,4-dichlorophenyl)benzoyl]-4-phenylpiperidine-4-carboxylic acid.

Molecular Properties

Compound Name1-[4-(3,4-dichlorophenyl)benzoyl]-4-phenylpiperidine-4-carboxylic acid
PubChem CID68508237
Molecular FormulaC25H21Cl2NO3
Molecular Weight454.35 g/mol
Exact Mass453.09
IUPAC Name1-[4-(3,4-dichlorophenyl)benzoyl]-4-phenylpiperidine-4-carboxylic acid
SMILESO=C(c1ccc(-c2ccc(Cl)c(Cl)c2)cc1)N1CCC(C(=O)O)(c2ccccc2)CC1
InChIInChI=1S/C25H21Cl2NO3/c26-21-11-10-19(16-22(21)27)17-6-8-18(9-7-17)23(29)28-14-12-25(13-15-28,24(30)31)20-4-2-1-3-5-20/h1-11,16H,12-15H2,(H,30,31)
InChIKeyAKVMDLZIBYVMQI-UHFFFAOYSA-N
XLogP5.92
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.35
LogP ≤ 55.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-benzoyl-4-phenylpiperidine-4-carboxylic acid
CID 22240952
1-(4-chloro-3-methoxybenzoyl)-4-phenylpiperidine-4-carboxylic acid
CID 120512900
1-[4-(4-acetylphenyl)benzoyl]-4-phenylpiperidine-4-carboxylic acid
CID 68513246
4-phenyl-1-(4-propan-2-ylbenzoyl)piperidine-4-carboxylic acid
CID 45433205
1-(2,5-dichlorobenzoyl)-4-phenylpiperidine-4-carboxylic acid
CID 45433248
1-(3-chlorobenzoyl)-4-phenylpiperidine-4-carboxylic acid
CID 45433186
4-phenyl-1-[4-(1,2,4-triazol-4-yl)benzoyl]piperidine-4-carboxylic acid
CID 71065837
4-phenyl-1-(4-pyrrol-1-ylbenzoyl)piperidine-4-carboxylic acid
CID 45338237
1-(4-methoxybenzoyl)-4-phenylpiperidine-4-carboxylic acid
CID 22240655
1-(8λ4-thia-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaene-3-carbonyl)-4-phenylpiperidine-4-carboxylic acid
CID 120512840
2-chloro-5-[4-(piperidine-1-carbonyl)phenyl]benzoic acid
CID 53228855
1-(1,3-benzodioxole-5-carbonyl)-4-phenylpiperidine-4-carboxylic acid
CID 45433235

Frequently Asked Questions

What is the IUPAC name of 1-[4-(3,4-dichlorophenyl)benzoyl]-4-phenylpiperidine-4-carboxylic acid?
The IUPAC name of 1-[4-(3,4-dichlorophenyl)benzoyl]-4-phenylpiperidine-4-carboxylic acid (CID 68508237) is 1-[4-(3,4-dichlorophenyl)benzoyl]-4-phenylpiperidine-4-carboxylic acid.
What is the SMILES notation for 1-[4-(3,4-dichlorophenyl)benzoyl]-4-phenylpiperidine-4-carboxylic acid?
The canonical SMILES for 1-[4-(3,4-dichlorophenyl)benzoyl]-4-phenylpiperidine-4-carboxylic acid is O=C(c1ccc(-c2ccc(Cl)c(Cl)c2)cc1)N1CCC(C(=O)O)(c2ccccc2)CC1.
What is the InChIKey of 1-[4-(3,4-dichlorophenyl)benzoyl]-4-phenylpiperidine-4-carboxylic acid?
The InChIKey is AKVMDLZIBYVMQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21Cl2NO3/c26-21-11-10-19(16-22(21)27)17-6-8-18(9-7-17)23(29)28-14-12-25(13-15-28,24(30)31)20-4-2-1-3-5-20/h1-11,16H,12-15H2,(H,30,31).
What are the key properties of 1-[4-(3,4-dichlorophenyl)benzoyl]-4-phenylpiperidine-4-carboxylic acid?
1-[4-(3,4-dichlorophenyl)benzoyl]-4-phenylpiperidine-4-carboxylic acid has a molecular weight of 454.35 g/mol, XLogP of 5.92, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(3,4-dichlorophenyl)benzoyl]-4-phenylpiperidine-4-carboxylic acid is sourced from PubChem (CID 68508237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).