1-[(4-cyano-3-fluorophenyl)carbamoyl]-5-methylpiperidine-3-carboxylic acid

C15H16FN3O3 — CID 122103154

IUPAC1-[(4-cyano-3-fluorophenyl)carbamoyl]-5-methylpiperidine-3-carboxylic acid
SMILESCC1CC(C(=O)O)CN(C(=O)Nc2ccc(C#N)c(F)c2)C1
InChIInChI=1S/C15H16FN3O3/c1-9-4-11(14(20)21)8-19(7-9)15(22)18-12-3-2-10(6-17)13(16)5-12/h2-3,5,9,11H,4,7-8H2,1H3,(H,18,22)(H,20,21)
InChIKeyCHFMMFOBJSBRLB-UHFFFAOYSA-N
MW305.31 g/mol
LogP2.27
Rot. Bonds2

About 1-[(4-cyano-3-fluorophenyl)carbamoyl]-5-methylpiperidine-3-carboxylic acid

1-[(4-cyano-3-fluorophenyl)carbamoyl]-5-methylpiperidine-3-carboxylic acid (PubChem CID 122103154) has the molecular formula C15H16FN3O3 and a molecular weight of 305.31 g/mol. Its IUPAC name is 1-[(4-cyano-3-fluorophenyl)carbamoyl]-5-methylpiperidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[(4-cyano-3-fluorophenyl)carbamoyl]-5-methylpiperidine-3-carboxylic acid
PubChem CID122103154
Molecular FormulaC15H16FN3O3
Molecular Weight305.31 g/mol
Exact Mass305.12
IUPAC Name1-[(4-cyano-3-fluorophenyl)carbamoyl]-5-methylpiperidine-3-carboxylic acid
SMILESCC1CC(C(=O)O)CN(C(=O)Nc2ccc(C#N)c(F)c2)C1
InChIInChI=1S/C15H16FN3O3/c1-9-4-11(14(20)21)8-19(7-9)15(22)18-12-3-2-10(6-17)13(16)5-12/h2-3,5,9,11H,4,7-8H2,1H3,(H,18,22)(H,20,21)
InChIKeyCHFMMFOBJSBRLB-UHFFFAOYSA-N
XLogP2.27
TPSA93.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.31
LogP ≤ 52.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

1-[(4-chloro-3-fluorophenyl)carbamoyl]-5-methylpiperidine-3-carboxylic acid
CID 122102090
1-[(3,5-difluorophenyl)carbamoyl]-5-methylpiperidine-3-carboxylic acid
CID 122101962
1-[[4-(3,5-dimethylpyrazol-1-yl)-3-fluorophenyl]carbamoyl]-5-methylpiperidine-3-carboxylic acid
CID 122102136
1-[(4-bromophenyl)carbamoyl]-5-methylpiperidine-3-carboxylic acid
CID 122101767
1-[(2,6-difluorophenyl)carbamoyl]-5-methylpiperidine-3-carboxylic acid
CID 122101826
5-methyl-1-[(4-methyl-3-nitrophenyl)carbamoyl]piperidine-3-carboxylic acid
CID 122101780
5-methyl-1-[[3-(phenylcarbamoylamino)phenyl]carbamoyl]piperidine-3-carboxylic acid
CID 122101982
1-[(4-methoxycarbonyl-3-methylphenyl)carbamoyl]-5-methylpiperidine-3-carboxylic acid
CID 122102328
1-[(4-chloro-3-methoxyphenyl)carbamoyl]-5-methylpiperidine-3-carboxylic acid
CID 122103008
1-[[4-(dimethylcarbamoyl)-3-methylphenyl]carbamoyl]-5-methylpiperidine-3-carboxylic acid
CID 122102456
1-[(2-fluoro-4-methoxycarbonylphenyl)carbamoyl]-5-methylpiperidine-3-carboxylic acid
CID 122102337
1-[(4,5-difluoro-2-piperidin-1-ylphenyl)carbamoyl]-5-methylpiperidine-3-carboxylic acid
CID 122103164

Frequently Asked Questions

What is the IUPAC name of 1-[(4-cyano-3-fluorophenyl)carbamoyl]-5-methylpiperidine-3-carboxylic acid?
The IUPAC name of 1-[(4-cyano-3-fluorophenyl)carbamoyl]-5-methylpiperidine-3-carboxylic acid (CID 122103154) is 1-[(4-cyano-3-fluorophenyl)carbamoyl]-5-methylpiperidine-3-carboxylic acid.
What is the SMILES notation for 1-[(4-cyano-3-fluorophenyl)carbamoyl]-5-methylpiperidine-3-carboxylic acid?
The canonical SMILES for 1-[(4-cyano-3-fluorophenyl)carbamoyl]-5-methylpiperidine-3-carboxylic acid is CC1CC(C(=O)O)CN(C(=O)Nc2ccc(C#N)c(F)c2)C1.
What is the InChIKey of 1-[(4-cyano-3-fluorophenyl)carbamoyl]-5-methylpiperidine-3-carboxylic acid?
The InChIKey is CHFMMFOBJSBRLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16FN3O3/c1-9-4-11(14(20)21)8-19(7-9)15(22)18-12-3-2-10(6-17)13(16)5-12/h2-3,5,9,11H,4,7-8H2,1H3,(H,18,22)(H,20,21).
What are the key properties of 1-[(4-cyano-3-fluorophenyl)carbamoyl]-5-methylpiperidine-3-carboxylic acid?
1-[(4-cyano-3-fluorophenyl)carbamoyl]-5-methylpiperidine-3-carboxylic acid has a molecular weight of 305.31 g/mol, XLogP of 2.27, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-cyano-3-fluorophenyl)carbamoyl]-5-methylpiperidine-3-carboxylic acid is sourced from PubChem (CID 122103154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).