1-[[3-(2,2-difluoroethoxy)phenyl]methylcarbamoyl]-5-methylpiperidine-3-carboxylic acid

C17H22F2N2O4 — CID 122122618

IUPAC1-[[3-(2,2-difluoroethoxy)phenyl]methylcarbamoyl]-5-methylpiperidine-3-carboxylic acid
SMILESCC1CC(C(=O)O)CN(C(=O)NCc2cccc(OCC(F)F)c2)C1
InChIInChI=1S/C17H22F2N2O4/c1-11-5-13(16(22)23)9-21(8-11)17(24)20-7-12-3-2-4-14(6-12)25-10-15(18)19/h2-4,6,11,13,15H,5,7-10H2,1H3,(H,20,24)(H,22,23)
InChIKeyFCKGVHZJXCUMRW-UHFFFAOYSA-N
MW356.37 g/mol
LogP2.58
Rot. Bonds6

About 1-[[3-(2,2-difluoroethoxy)phenyl]methylcarbamoyl]-5-methylpiperidine-3-carboxylic acid

1-[[3-(2,2-difluoroethoxy)phenyl]methylcarbamoyl]-5-methylpiperidine-3-carboxylic acid (PubChem CID 122122618) has the molecular formula C17H22F2N2O4 and a molecular weight of 356.37 g/mol. Its IUPAC name is 1-[[3-(2,2-difluoroethoxy)phenyl]methylcarbamoyl]-5-methylpiperidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[[3-(2,2-difluoroethoxy)phenyl]methylcarbamoyl]-5-methylpiperidine-3-carboxylic acid
PubChem CID122122618
Molecular FormulaC17H22F2N2O4
Molecular Weight356.37 g/mol
Exact Mass356.15
IUPAC Name1-[[3-(2,2-difluoroethoxy)phenyl]methylcarbamoyl]-5-methylpiperidine-3-carboxylic acid
SMILESCC1CC(C(=O)O)CN(C(=O)NCc2cccc(OCC(F)F)c2)C1
InChIInChI=1S/C17H22F2N2O4/c1-11-5-13(16(22)23)9-21(8-11)17(24)20-7-12-3-2-4-14(6-12)25-10-15(18)19/h2-4,6,11,13,15H,5,7-10H2,1H3,(H,20,24)(H,22,23)
InChIKeyFCKGVHZJXCUMRW-UHFFFAOYSA-N
XLogP2.58
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.37
LogP ≤ 52.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

1-[[3-(ethylcarbamoyl)phenyl]methylcarbamoyl]-5-methylpiperidine-3-carboxylic acid
CID 122122290
(3S)-N-[[3-(2,2-difluoroethoxy)phenyl]methyl]-3-(hydroxymethyl)piperidine-1-carboxamide
CID 95597538
5-methyl-1-[[3-(propan-2-ylsulfamoyl)phenyl]methylcarbamoyl]piperidine-3-carboxylic acid
CID 122122190
5-methyl-1-[[3-(morpholine-4-carbonyl)phenyl]methylcarbamoyl]piperidine-3-carboxylic acid
CID 122122480
5-methyl-1-[2-[3-(trifluoromethyl)phenoxy]ethylcarbamoyl]piperidine-3-carboxylic acid
CID 122122309
5-methyl-1-[[3-(pyridine-2-carbonylamino)phenyl]methylcarbamoyl]piperidine-3-carboxylic acid
CID 122122353
1-[[2-(2,2-difluoroethoxy)phenyl]carbamoyl]-5-methylpiperidine-3-carboxylic acid
CID 122102580
1-[(3-methoxyphenyl)methylcarbamoyl]piperidine-3-carboxylic acid
CID 61029424
5-methyl-1-(2-phenylethylcarbamoyl)piperidine-3-carboxylic acid
CID 122121841
(2R,6R)-N-[[3-(difluoromethoxy)phenyl]methyl]-2,6-dimethylmorpholine-4-carboxamide
CID 94387178
5-methyl-1-[2-[3-[2-(methylamino)-2-oxoethoxy]phenyl]acetyl]piperidine-3-carboxylic acid
CID 122117109
1-[2-(3-methoxycarbonylphenyl)ethylcarbamoyl]-5-methylpiperidine-3-carboxylic acid
CID 122123341

Frequently Asked Questions

What is the IUPAC name of 1-[[3-(2,2-difluoroethoxy)phenyl]methylcarbamoyl]-5-methylpiperidine-3-carboxylic acid?
The IUPAC name of 1-[[3-(2,2-difluoroethoxy)phenyl]methylcarbamoyl]-5-methylpiperidine-3-carboxylic acid (CID 122122618) is 1-[[3-(2,2-difluoroethoxy)phenyl]methylcarbamoyl]-5-methylpiperidine-3-carboxylic acid.
What is the SMILES notation for 1-[[3-(2,2-difluoroethoxy)phenyl]methylcarbamoyl]-5-methylpiperidine-3-carboxylic acid?
The canonical SMILES for 1-[[3-(2,2-difluoroethoxy)phenyl]methylcarbamoyl]-5-methylpiperidine-3-carboxylic acid is CC1CC(C(=O)O)CN(C(=O)NCc2cccc(OCC(F)F)c2)C1.
What is the InChIKey of 1-[[3-(2,2-difluoroethoxy)phenyl]methylcarbamoyl]-5-methylpiperidine-3-carboxylic acid?
The InChIKey is FCKGVHZJXCUMRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22F2N2O4/c1-11-5-13(16(22)23)9-21(8-11)17(24)20-7-12-3-2-4-14(6-12)25-10-15(18)19/h2-4,6,11,13,15H,5,7-10H2,1H3,(H,20,24)(H,22,23).
What are the key properties of 1-[[3-(2,2-difluoroethoxy)phenyl]methylcarbamoyl]-5-methylpiperidine-3-carboxylic acid?
1-[[3-(2,2-difluoroethoxy)phenyl]methylcarbamoyl]-5-methylpiperidine-3-carboxylic acid has a molecular weight of 356.37 g/mol, XLogP of 2.58, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[3-(2,2-difluoroethoxy)phenyl]methylcarbamoyl]-5-methylpiperidine-3-carboxylic acid is sourced from PubChem (CID 122122618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).