1-[1-(3,4-difluoroanilino)-1-oxopropan-2-yl]piperidine-4-carboxylic acid

C15H18F2N2O3 — CID 119907159

IUPAC1-[1-(3,4-difluoroanilino)-1-oxopropan-2-yl]piperidine-4-carboxylic acid
SMILESCC(C(=O)Nc1ccc(F)c(F)c1)N1CCC(C(=O)O)CC1
InChIInChI=1S/C15H18F2N2O3/c1-9(19-6-4-10(5-7-19)15(21)22)14(20)18-11-2-3-12(16)13(17)8-11/h2-3,8-10H,4-7H2,1H3,(H,18,20)(H,21,22)
InChIKeyHEHUYZFZPJQSBW-UHFFFAOYSA-N
MW312.32 g/mol
LogP2.09
Rot. Bonds4

About 1-[1-(3,4-difluoroanilino)-1-oxopropan-2-yl]piperidine-4-carboxylic acid

1-[1-(3,4-difluoroanilino)-1-oxopropan-2-yl]piperidine-4-carboxylic acid (PubChem CID 119907159) has the molecular formula C15H18F2N2O3 and a molecular weight of 312.32 g/mol. Its IUPAC name is 1-[1-(3,4-difluoroanilino)-1-oxopropan-2-yl]piperidine-4-carboxylic acid.

Molecular Properties

Compound Name1-[1-(3,4-difluoroanilino)-1-oxopropan-2-yl]piperidine-4-carboxylic acid
PubChem CID119907159
Molecular FormulaC15H18F2N2O3
Molecular Weight312.32 g/mol
Exact Mass312.13
IUPAC Name1-[1-(3,4-difluoroanilino)-1-oxopropan-2-yl]piperidine-4-carboxylic acid
SMILESCC(C(=O)Nc1ccc(F)c(F)c1)N1CCC(C(=O)O)CC1
InChIInChI=1S/C15H18F2N2O3/c1-9(19-6-4-10(5-7-19)15(21)22)14(20)18-11-2-3-12(16)13(17)8-11/h2-3,8-10H,4-7H2,1H3,(H,18,20)(H,21,22)
InChIKeyHEHUYZFZPJQSBW-UHFFFAOYSA-N
XLogP2.09
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.32
LogP ≤ 52.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N-(3,4-difluorophenyl)-2-[4-(hydroxymethyl)piperidin-1-yl]propanamide
CID 60500653
1-[1-[(2S)-1-(3,4-difluoroanilino)-1-oxopropan-2-yl]piperidine-4-carbonyl]piperidine-4-carboxamide
CID 94878702
N-(3,4-difluorophenyl)-2-morpholin-4-ylpropanamide
CID 46630811
1-[1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl]piperidine-4-carboxylic acid
CID 119907684
1-[1-(3,4-difluoroanilino)-1-oxopropan-2-yl]-N-pyridin-2-ylpiperidine-4-carboxamide
CID 55816261
1-[(2S)-1-(3-fluoro-4-methylanilino)-1-oxopropan-2-yl]piperidine-4-carboxamide
CID 9443641
N-(3,4-difluorophenyl)-2-(3,5-dimethylpiperidin-1-yl)propanamide
CID 24506608
(2S)-N-(3-fluoro-4-methylphenyl)-2-(4-methylpiperidin-1-yl)propanamide
CID 9444041
1-[1-(3-fluoroanilino)-1-oxopropan-2-yl]pyrrolidine-3-carboxylic acid;hydrochloride
CID 119904283
1-[1-oxo-1-[4-(trifluoromethoxy)anilino]propan-2-yl]piperidine-4-carboxylic acid;hydrochloride
CID 119907916
1-[1-(5-chloro-2-methylanilino)-1-oxopropan-2-yl]piperidine-4-carboxylic acid
CID 119908247
1-[1-(4-ethoxyanilino)-1-oxopropan-2-yl]piperidine-4-carboxylic acid;hydrochloride
CID 119906958

Frequently Asked Questions

What is the IUPAC name of 1-[1-(3,4-difluoroanilino)-1-oxopropan-2-yl]piperidine-4-carboxylic acid?
The IUPAC name of 1-[1-(3,4-difluoroanilino)-1-oxopropan-2-yl]piperidine-4-carboxylic acid (CID 119907159) is 1-[1-(3,4-difluoroanilino)-1-oxopropan-2-yl]piperidine-4-carboxylic acid.
What is the SMILES notation for 1-[1-(3,4-difluoroanilino)-1-oxopropan-2-yl]piperidine-4-carboxylic acid?
The canonical SMILES for 1-[1-(3,4-difluoroanilino)-1-oxopropan-2-yl]piperidine-4-carboxylic acid is CC(C(=O)Nc1ccc(F)c(F)c1)N1CCC(C(=O)O)CC1.
What is the InChIKey of 1-[1-(3,4-difluoroanilino)-1-oxopropan-2-yl]piperidine-4-carboxylic acid?
The InChIKey is HEHUYZFZPJQSBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18F2N2O3/c1-9(19-6-4-10(5-7-19)15(21)22)14(20)18-11-2-3-12(16)13(17)8-11/h2-3,8-10H,4-7H2,1H3,(H,18,20)(H,21,22).
What are the key properties of 1-[1-(3,4-difluoroanilino)-1-oxopropan-2-yl]piperidine-4-carboxylic acid?
1-[1-(3,4-difluoroanilino)-1-oxopropan-2-yl]piperidine-4-carboxylic acid has a molecular weight of 312.32 g/mol, XLogP of 2.09, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(3,4-difluoroanilino)-1-oxopropan-2-yl]piperidine-4-carboxylic acid is sourced from PubChem (CID 119907159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).