1-[(3-chloro-5-fluorophenyl)methyl]-4-imidazol-1-ylpiperidine-4-carboxylic acid

C16H17ClFN3O2 — CID 56894489

IUPAC1-[(3-chloro-5-fluorophenyl)methyl]-4-imidazol-1-ylpiperidine-4-carboxylic acid
SMILESO=C(O)C1(n2ccnc2)CCN(Cc2cc(F)cc(Cl)c2)CC1
InChIInChI=1S/C16H17ClFN3O2/c17-13-7-12(8-14(18)9-13)10-20-4-1-16(2-5-20,15(22)23)21-6-3-19-11-21/h3,6-9,11H,1-2,4-5,10H2,(H,22,23)
InChIKeyJMNPDINBIDHPKH-UHFFFAOYSA-N
MW337.78 g/mol
LogP2.75
Rot. Bonds4

About 1-[(3-chloro-5-fluorophenyl)methyl]-4-imidazol-1-ylpiperidine-4-carboxylic acid

1-[(3-chloro-5-fluorophenyl)methyl]-4-imidazol-1-ylpiperidine-4-carboxylic acid (PubChem CID 56894489) has the molecular formula C16H17ClFN3O2 and a molecular weight of 337.78 g/mol. Its IUPAC name is 1-[(3-chloro-5-fluorophenyl)methyl]-4-imidazol-1-ylpiperidine-4-carboxylic acid.

Molecular Properties

Compound Name1-[(3-chloro-5-fluorophenyl)methyl]-4-imidazol-1-ylpiperidine-4-carboxylic acid
PubChem CID56894489
Molecular FormulaC16H17ClFN3O2
Molecular Weight337.78 g/mol
Exact Mass337.10
IUPAC Name1-[(3-chloro-5-fluorophenyl)methyl]-4-imidazol-1-ylpiperidine-4-carboxylic acid
SMILESO=C(O)C1(n2ccnc2)CCN(Cc2cc(F)cc(Cl)c2)CC1
InChIInChI=1S/C16H17ClFN3O2/c17-13-7-12(8-14(18)9-13)10-20-4-1-16(2-5-20,15(22)23)21-6-3-19-11-21/h3,6-9,11H,1-2,4-5,10H2,(H,22,23)
InChIKeyJMNPDINBIDHPKH-UHFFFAOYSA-N
XLogP2.75
TPSA58.36 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.78
LogP ≤ 52.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-imidazol-1-yl-1-[[4-methoxy-3-(methoxymethyl)phenyl]methyl]piperidine-4-carboxylic acid
CID 56898257
1-[(8-fluoroquinolin-2-yl)methyl]-4-imidazol-1-ylpiperidine-4-carboxylic acid
CID 56901729
1-[(2-ethoxyphenyl)methyl]-4-imidazol-1-ylpiperidine-4-carboxylic acid
CID 56889081
1-[(3,5-dimethoxyphenyl)methyl]-4-imidazol-1-yl-N,N-dimethylpiperidine-4-carboxamide
CID 155877437
4-imidazol-1-yl-1-(2-phenylethylcarbamoyl)piperidine-4-carboxylic acid
CID 56884519
1-[(4-fluorophenyl)methyl]-4-(3-propan-2-ylpyrazol-1-yl)piperidine-4-carboxylic acid
CID 56895010
1-(2-amino-6-pyrrolidin-1-ylpyrimidin-4-yl)-4-imidazol-1-ylpiperidine-4-carboxylic acid
CID 70784403
4-imidazol-1-yloxane-4-carboxylic acid
CID 82235125
1-[(3-chloro-5-fluorophenyl)methyl]-2-methylpiperidine-2-carboxylic acid
CID 114454983
formic acid;4-imidazol-1-yl-N-(2-methoxyethyl)-1-(pyridin-4-ylmethyl)piperidine-4-carboxamide
CID 155875558
4-imidazol-1-yl-N-(2-methoxyethyl)-1-[(4-methylphenyl)methyl]piperidine-4-carboxamide
CID 155871591
4-imidazol-1-yl-1-[(3R)-3-(5-methylfuran-2-yl)butyl]piperidine-4-carboxylic acid
CID 95872164

Frequently Asked Questions

What is the IUPAC name of 1-[(3-chloro-5-fluorophenyl)methyl]-4-imidazol-1-ylpiperidine-4-carboxylic acid?
The IUPAC name of 1-[(3-chloro-5-fluorophenyl)methyl]-4-imidazol-1-ylpiperidine-4-carboxylic acid (CID 56894489) is 1-[(3-chloro-5-fluorophenyl)methyl]-4-imidazol-1-ylpiperidine-4-carboxylic acid.
What is the SMILES notation for 1-[(3-chloro-5-fluorophenyl)methyl]-4-imidazol-1-ylpiperidine-4-carboxylic acid?
The canonical SMILES for 1-[(3-chloro-5-fluorophenyl)methyl]-4-imidazol-1-ylpiperidine-4-carboxylic acid is O=C(O)C1(n2ccnc2)CCN(Cc2cc(F)cc(Cl)c2)CC1.
What is the InChIKey of 1-[(3-chloro-5-fluorophenyl)methyl]-4-imidazol-1-ylpiperidine-4-carboxylic acid?
The InChIKey is JMNPDINBIDHPKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17ClFN3O2/c17-13-7-12(8-14(18)9-13)10-20-4-1-16(2-5-20,15(22)23)21-6-3-19-11-21/h3,6-9,11H,1-2,4-5,10H2,(H,22,23).
What are the key properties of 1-[(3-chloro-5-fluorophenyl)methyl]-4-imidazol-1-ylpiperidine-4-carboxylic acid?
1-[(3-chloro-5-fluorophenyl)methyl]-4-imidazol-1-ylpiperidine-4-carboxylic acid has a molecular weight of 337.78 g/mol, XLogP of 2.75, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-chloro-5-fluorophenyl)methyl]-4-imidazol-1-ylpiperidine-4-carboxylic acid is sourced from PubChem (CID 56894489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).