1-[[4-(2-cyanophenyl)phenyl]methylcarbamoyl]piperidine-3-carboxylic acid

C21H21N3O3 — CID 122008904

IUPAC1-[[4-(2-cyanophenyl)phenyl]methylcarbamoyl]piperidine-3-carboxylic acid
SMILESN#Cc1ccccc1-c1ccc(CNC(=O)N2CCCC(C(=O)O)C2)cc1
InChIInChI=1S/C21H21N3O3/c22-12-17-4-1-2-6-19(17)16-9-7-15(8-10-16)13-23-21(27)24-11-3-5-18(14-24)20(25)26/h1-2,4,6-10,18H,3,5,11,13-14H2,(H,23,27)(H,25,26)
InChIKeyIDNTVXHWTMMRQJ-UHFFFAOYSA-N
MW363.42 g/mol
LogP3.23
Rot. Bonds4

About 1-[[4-(2-cyanophenyl)phenyl]methylcarbamoyl]piperidine-3-carboxylic acid

1-[[4-(2-cyanophenyl)phenyl]methylcarbamoyl]piperidine-3-carboxylic acid (PubChem CID 122008904) has the molecular formula C21H21N3O3 and a molecular weight of 363.42 g/mol. Its IUPAC name is 1-[[4-(2-cyanophenyl)phenyl]methylcarbamoyl]piperidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[[4-(2-cyanophenyl)phenyl]methylcarbamoyl]piperidine-3-carboxylic acid
PubChem CID122008904
Molecular FormulaC21H21N3O3
Molecular Weight363.42 g/mol
Exact Mass363.16
IUPAC Name1-[[4-(2-cyanophenyl)phenyl]methylcarbamoyl]piperidine-3-carboxylic acid
SMILESN#Cc1ccccc1-c1ccc(CNC(=O)N2CCCC(C(=O)O)C2)cc1
InChIInChI=1S/C21H21N3O3/c22-12-17-4-1-2-6-19(17)16-9-7-15(8-10-16)13-23-21(27)24-11-3-5-18(14-24)20(25)26/h1-2,4,6-10,18H,3,5,11,13-14H2,(H,23,27)(H,25,26)
InChIKeyIDNTVXHWTMMRQJ-UHFFFAOYSA-N
XLogP3.23
TPSA93.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.42
LogP ≤ 53.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

1-[(4-cyanophenyl)methylcarbamoyl]piperidine-3-carboxylic acid
CID 62269126
1-[(3-methyl-4-phenylphenyl)methylcarbamoyl]piperidine-3-carboxylic acid
CID 122010900
1-[[4-(1,1-difluoroethyl)phenyl]methylcarbamoyl]piperidine-3-carboxylic acid
CID 122015342
N-benzylazonane-1-carboxamide
CID 130689649
1-[(4-prop-2-enoxyphenyl)methylcarbamoyl]piperidine-3-carboxylic acid
CID 122013875
1-[(3-cyanophenyl)methylcarbamoyl]pyrrolidine-3-carboxylic acid
CID 63032285
(3R)-N-benzyl-3-(3-chlorobenzoyl)piperidine-1-carboxamide
CID 42462168
1-[(4-ethylphenyl)methylcarbamoyl]pyrrolidine-3-carboxylic acid
CID 106900468
1-[(1-phenyl-1,2,4-triazol-3-yl)methylcarbamoyl]piperidine-3-carboxylic acid
CID 122015624
1-N-benzyl-3-N-(cyclohexylmethyl)piperidine-1,3-dicarboxamide
CID 43815765
1-[2-(4-phenylphenyl)acetyl]piperidine-3-carboxylic acid
CID 45429214
4-[[(3-aminopiperidine-1-carbonyl)amino]methyl]benzoic acid
CID 61403953

Frequently Asked Questions

What is the IUPAC name of 1-[[4-(2-cyanophenyl)phenyl]methylcarbamoyl]piperidine-3-carboxylic acid?
The IUPAC name of 1-[[4-(2-cyanophenyl)phenyl]methylcarbamoyl]piperidine-3-carboxylic acid (CID 122008904) is 1-[[4-(2-cyanophenyl)phenyl]methylcarbamoyl]piperidine-3-carboxylic acid.
What is the SMILES notation for 1-[[4-(2-cyanophenyl)phenyl]methylcarbamoyl]piperidine-3-carboxylic acid?
The canonical SMILES for 1-[[4-(2-cyanophenyl)phenyl]methylcarbamoyl]piperidine-3-carboxylic acid is N#Cc1ccccc1-c1ccc(CNC(=O)N2CCCC(C(=O)O)C2)cc1.
What is the InChIKey of 1-[[4-(2-cyanophenyl)phenyl]methylcarbamoyl]piperidine-3-carboxylic acid?
The InChIKey is IDNTVXHWTMMRQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N3O3/c22-12-17-4-1-2-6-19(17)16-9-7-15(8-10-16)13-23-21(27)24-11-3-5-18(14-24)20(25)26/h1-2,4,6-10,18H,3,5,11,13-14H2,(H,23,27)(H,25,26).
What are the key properties of 1-[[4-(2-cyanophenyl)phenyl]methylcarbamoyl]piperidine-3-carboxylic acid?
1-[[4-(2-cyanophenyl)phenyl]methylcarbamoyl]piperidine-3-carboxylic acid has a molecular weight of 363.42 g/mol, XLogP of 3.23, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-(2-cyanophenyl)phenyl]methylcarbamoyl]piperidine-3-carboxylic acid is sourced from PubChem (CID 122008904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).