1-[1-(2,5-difluorophenyl)propylcarbamoyl]-5-methylpiperidine-3-carboxylic acid

C17H22F2N2O3 — CID 122122890

IUPAC1-[1-(2,5-difluorophenyl)propylcarbamoyl]-5-methylpiperidine-3-carboxylic acid
SMILESCCC(NC(=O)N1CC(C)CC(C(=O)O)C1)c1cc(F)ccc1F
InChIInChI=1S/C17H22F2N2O3/c1-3-15(13-7-12(18)4-5-14(13)19)20-17(24)21-8-10(2)6-11(9-21)16(22)23/h4-5,7,10-11,15H,3,6,8-9H2,1-2H3,(H,20,24)(H,22,23)
InChIKeyVQZMNIVDCQKSCC-UHFFFAOYSA-N
MW340.37 g/mol
LogP3.17
Rot. Bonds4

About 1-[1-(2,5-difluorophenyl)propylcarbamoyl]-5-methylpiperidine-3-carboxylic acid

1-[1-(2,5-difluorophenyl)propylcarbamoyl]-5-methylpiperidine-3-carboxylic acid (PubChem CID 122122890) has the molecular formula C17H22F2N2O3 and a molecular weight of 340.37 g/mol. Its IUPAC name is 1-[1-(2,5-difluorophenyl)propylcarbamoyl]-5-methylpiperidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[1-(2,5-difluorophenyl)propylcarbamoyl]-5-methylpiperidine-3-carboxylic acid
PubChem CID122122890
Molecular FormulaC17H22F2N2O3
Molecular Weight340.37 g/mol
Exact Mass340.16
IUPAC Name1-[1-(2,5-difluorophenyl)propylcarbamoyl]-5-methylpiperidine-3-carboxylic acid
SMILESCCC(NC(=O)N1CC(C)CC(C(=O)O)C1)c1cc(F)ccc1F
InChIInChI=1S/C17H22F2N2O3/c1-3-15(13-7-12(18)4-5-14(13)19)20-17(24)21-8-10(2)6-11(9-21)16(22)23/h4-5,7,10-11,15H,3,6,8-9H2,1-2H3,(H,20,24)(H,22,23)
InChIKeyVQZMNIVDCQKSCC-UHFFFAOYSA-N
XLogP3.17
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.37
LogP ≤ 53.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

5-methyl-1-(1-phenylpropylcarbamoyl)piperidine-3-carboxylic acid
CID 122122525
(2S)-N-[(1S)-1-(2,5-difluorophenyl)propyl]-2-(methoxymethyl)morpholine-4-carboxamide
CID 97025790
1-[2-(2,5-difluorophenyl)acetyl]-5-methylpiperidine-3-carboxylic acid
CID 122118895
1-[[(1R)-1-(4-fluoro-3-methylphenyl)ethyl]carbamoyl]-5-methylpiperidine-3-carboxylic acid
CID 122124004
1-[[1-(3,4-difluorophenyl)-2-methylprop-2-enyl]carbamoyl]-5-methylpiperidine-3-carboxylic acid
CID 122123500
1-[2-(4-fluorophenyl)butanoyl]-5-methylpiperidine-3-carboxylic acid
CID 122117274
1-[1-(4-ethylphenyl)ethylcarbamoyl]-5-methylpiperidine-3-carboxylic acid
CID 122121901
5-methyl-1-[[(2S)-1,1,1-trifluorobutan-2-yl]carbamoyl]piperidine-3-carboxylic acid
CID 122102931
1-[1-(2,4-difluorophenyl)butylcarbamoyl]piperidine-4-carboxylic acid
CID 122006451
1-(hexan-3-ylcarbamoyl)-5-methylpiperidine-3-carboxylic acid
CID 122122518
1-[(4-fluoro-2-propoxyphenyl)carbamoyl]-5-methylpiperidine-3-carboxylic acid
CID 122102573
1-[(3,5-difluorophenyl)carbamoyl]-5-methylpiperidine-3-carboxylic acid
CID 122101962

Frequently Asked Questions

What is the IUPAC name of 1-[1-(2,5-difluorophenyl)propylcarbamoyl]-5-methylpiperidine-3-carboxylic acid?
The IUPAC name of 1-[1-(2,5-difluorophenyl)propylcarbamoyl]-5-methylpiperidine-3-carboxylic acid (CID 122122890) is 1-[1-(2,5-difluorophenyl)propylcarbamoyl]-5-methylpiperidine-3-carboxylic acid.
What is the SMILES notation for 1-[1-(2,5-difluorophenyl)propylcarbamoyl]-5-methylpiperidine-3-carboxylic acid?
The canonical SMILES for 1-[1-(2,5-difluorophenyl)propylcarbamoyl]-5-methylpiperidine-3-carboxylic acid is CCC(NC(=O)N1CC(C)CC(C(=O)O)C1)c1cc(F)ccc1F.
What is the InChIKey of 1-[1-(2,5-difluorophenyl)propylcarbamoyl]-5-methylpiperidine-3-carboxylic acid?
The InChIKey is VQZMNIVDCQKSCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22F2N2O3/c1-3-15(13-7-12(18)4-5-14(13)19)20-17(24)21-8-10(2)6-11(9-21)16(22)23/h4-5,7,10-11,15H,3,6,8-9H2,1-2H3,(H,20,24)(H,22,23).
What are the key properties of 1-[1-(2,5-difluorophenyl)propylcarbamoyl]-5-methylpiperidine-3-carboxylic acid?
1-[1-(2,5-difluorophenyl)propylcarbamoyl]-5-methylpiperidine-3-carboxylic acid has a molecular weight of 340.37 g/mol, XLogP of 3.17, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(2,5-difluorophenyl)propylcarbamoyl]-5-methylpiperidine-3-carboxylic acid is sourced from PubChem (CID 122122890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).