1-[(4,5-difluoro-2-piperidin-1-ylphenyl)carbamoyl]-5-methylpiperidine-3-carboxylic acid

C19H25F2N3O3 — CID 122103164

IUPAC1-[(4,5-difluoro-2-piperidin-1-ylphenyl)carbamoyl]-5-methylpiperidine-3-carboxylic acid
SMILESCC1CC(C(=O)O)CN(C(=O)Nc2cc(F)c(F)cc2N2CCCCC2)C1
InChIInChI=1S/C19H25F2N3O3/c1-12-7-13(18(25)26)11-24(10-12)19(27)22-16-8-14(20)15(21)9-17(16)23-5-3-2-4-6-23/h8-9,12-13H,2-7,10-11H2,1H3,(H,22,27)(H,25,26)
InChIKeySCKXHEDCRGHLCD-UHFFFAOYSA-N
MW381.42 g/mol
LogP3.53
Rot. Bonds3

About 1-[(4,5-difluoro-2-piperidin-1-ylphenyl)carbamoyl]-5-methylpiperidine-3-carboxylic acid

1-[(4,5-difluoro-2-piperidin-1-ylphenyl)carbamoyl]-5-methylpiperidine-3-carboxylic acid (PubChem CID 122103164) has the molecular formula C19H25F2N3O3 and a molecular weight of 381.42 g/mol. Its IUPAC name is 1-[(4,5-difluoro-2-piperidin-1-ylphenyl)carbamoyl]-5-methylpiperidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[(4,5-difluoro-2-piperidin-1-ylphenyl)carbamoyl]-5-methylpiperidine-3-carboxylic acid
PubChem CID122103164
Molecular FormulaC19H25F2N3O3
Molecular Weight381.42 g/mol
Exact Mass381.19
IUPAC Name1-[(4,5-difluoro-2-piperidin-1-ylphenyl)carbamoyl]-5-methylpiperidine-3-carboxylic acid
SMILESCC1CC(C(=O)O)CN(C(=O)Nc2cc(F)c(F)cc2N2CCCCC2)C1
InChIInChI=1S/C19H25F2N3O3/c1-12-7-13(18(25)26)11-24(10-12)19(27)22-16-8-14(20)15(21)9-17(16)23-5-3-2-4-6-23/h8-9,12-13H,2-7,10-11H2,1H3,(H,22,27)(H,25,26)
InChIKeySCKXHEDCRGHLCD-UHFFFAOYSA-N
XLogP3.53
TPSA72.88 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.42
LogP ≤ 53.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

1-[(3,5-difluorophenyl)carbamoyl]-5-methylpiperidine-3-carboxylic acid
CID 122101962
1-[(2,6-difluorophenyl)carbamoyl]-5-methylpiperidine-3-carboxylic acid
CID 122101826
1-[(2-fluoro-4-methoxycarbonylphenyl)carbamoyl]-5-methylpiperidine-3-carboxylic acid
CID 122102337
1-[(2,5-dimethyl-4-pyridinyl)carbamoyl]-5-methylpiperidine-3-carboxylic acid
CID 166238376
1-[[5-chloro-2-(trifluoromethyl)phenyl]carbamoyl]-5-methylpiperidine-3-carboxylic acid
CID 122103113
1-[(4-chloro-3-fluorophenyl)carbamoyl]-5-methylpiperidine-3-carboxylic acid
CID 122102090
1-[(5-bromo-2,4-dimethylphenyl)carbamoyl]-5-methylpiperidine-3-carboxylic acid
CID 122102886
1-[(4-bromo-2-fluoro-3-methylphenyl)carbamoyl]-5-methylpiperidine-3-carboxylic acid
CID 122103007
(3R)-1-[(2,4,5-trifluorophenyl)carbamoyl]piperidine-3-carboxylic acid
CID 81121037
1-[[2-(1,1-difluoroethyl)phenyl]carbamoyl]-5-methylpiperidine-3-carboxylic acid
CID 122103223
1-[(4-cyano-3-fluorophenyl)carbamoyl]-5-methylpiperidine-3-carboxylic acid
CID 122103154
1-[(5-chloro-2-methoxycarbonylphenyl)carbamoyl]-5-methylpiperidine-3-carboxylic acid
CID 122102649

Frequently Asked Questions

What is the IUPAC name of 1-[(4,5-difluoro-2-piperidin-1-ylphenyl)carbamoyl]-5-methylpiperidine-3-carboxylic acid?
The IUPAC name of 1-[(4,5-difluoro-2-piperidin-1-ylphenyl)carbamoyl]-5-methylpiperidine-3-carboxylic acid (CID 122103164) is 1-[(4,5-difluoro-2-piperidin-1-ylphenyl)carbamoyl]-5-methylpiperidine-3-carboxylic acid.
What is the SMILES notation for 1-[(4,5-difluoro-2-piperidin-1-ylphenyl)carbamoyl]-5-methylpiperidine-3-carboxylic acid?
The canonical SMILES for 1-[(4,5-difluoro-2-piperidin-1-ylphenyl)carbamoyl]-5-methylpiperidine-3-carboxylic acid is CC1CC(C(=O)O)CN(C(=O)Nc2cc(F)c(F)cc2N2CCCCC2)C1.
What is the InChIKey of 1-[(4,5-difluoro-2-piperidin-1-ylphenyl)carbamoyl]-5-methylpiperidine-3-carboxylic acid?
The InChIKey is SCKXHEDCRGHLCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25F2N3O3/c1-12-7-13(18(25)26)11-24(10-12)19(27)22-16-8-14(20)15(21)9-17(16)23-5-3-2-4-6-23/h8-9,12-13H,2-7,10-11H2,1H3,(H,22,27)(H,25,26).
What are the key properties of 1-[(4,5-difluoro-2-piperidin-1-ylphenyl)carbamoyl]-5-methylpiperidine-3-carboxylic acid?
1-[(4,5-difluoro-2-piperidin-1-ylphenyl)carbamoyl]-5-methylpiperidine-3-carboxylic acid has a molecular weight of 381.42 g/mol, XLogP of 3.53, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4,5-difluoro-2-piperidin-1-ylphenyl)carbamoyl]-5-methylpiperidine-3-carboxylic acid is sourced from PubChem (CID 122103164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).