1-[[1-(difluoromethyl)imidazol-2-yl]methyl]-4-methylpiperidine-4-carboxylic acid

C12H17F2N3O2 — CID 63124960

IUPAC1-[[1-(difluoromethyl)imidazol-2-yl]methyl]-4-methylpiperidine-4-carboxylic acid
SMILESCC1(C(=O)O)CCN(Cc2nccn2C(F)F)CC1
InChIInChI=1S/C12H17F2N3O2/c1-12(10(18)19)2-5-16(6-3-12)8-9-15-4-7-17(9)11(13)14/h4,7,11H,2-3,5-6,8H2,1H3,(H,18,19)
InChIKeyDPVXWVZQDILDKG-UHFFFAOYSA-N
MW273.28 g/mol
LogP1.96
Rot. Bonds4

About 1-[[1-(difluoromethyl)imidazol-2-yl]methyl]-4-methylpiperidine-4-carboxylic acid

1-[[1-(difluoromethyl)imidazol-2-yl]methyl]-4-methylpiperidine-4-carboxylic acid (PubChem CID 63124960) has the molecular formula C12H17F2N3O2 and a molecular weight of 273.28 g/mol. Its IUPAC name is 1-[[1-(difluoromethyl)imidazol-2-yl]methyl]-4-methylpiperidine-4-carboxylic acid.

Molecular Properties

Compound Name1-[[1-(difluoromethyl)imidazol-2-yl]methyl]-4-methylpiperidine-4-carboxylic acid
PubChem CID63124960
Molecular FormulaC12H17F2N3O2
Molecular Weight273.28 g/mol
Exact Mass273.13
IUPAC Name1-[[1-(difluoromethyl)imidazol-2-yl]methyl]-4-methylpiperidine-4-carboxylic acid
SMILESCC1(C(=O)O)CCN(Cc2nccn2C(F)F)CC1
InChIInChI=1S/C12H17F2N3O2/c1-12(10(18)19)2-5-16(6-3-12)8-9-15-4-7-17(9)11(13)14/h4,7,11H,2-3,5-6,8H2,1H3,(H,18,19)
InChIKeyDPVXWVZQDILDKG-UHFFFAOYSA-N
XLogP1.96
TPSA58.36 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.28
LogP ≤ 51.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

Imidazole-1-butyric acid, 2-methyl-
CID 3066546
5H,6H,7H,8H-imidazo(1,2-a)pyridine-7-carboxylic acid hydrochloride
CID 19429290
ethyl 1-[(1-ethyl-1H-imidazol-2-yl)methyl]-4-(2-methoxyethyl)-4-piperidinecarboxylate
CID 42096266
Methyl 4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)-2-(piperidin-1-ylmethyl)butanoate
CID 42948586
1-[1-[[1-(2,2,2-Trifluoroethyl)imidazol-2-yl]methyl]piperidin-4-yl]ethanol
CID 56787475
4-(2-methyl-1H-imidazol-1-yl)butanoic acid hydrochloride
CID 45074983
4,4,4-trifluoro-3-(1-methyl-1H-imidazol-2-yl)butanoic acid hydrochloride
CID 119031093
Ethyl 1-[(1-methylimidazol-2-yl)methyl]piperidine-4-carboxylate
CID 47013972
2-Methoxy-7-[(1-methylimidazol-2-yl)methyl]-7-azaspiro[3.5]nonane;2,2,2-trifluoroacetic acid
CID 118742917
7-[(1-Methylimidazol-2-yl)methyl]-2-oxa-7-azaspiro[3.5]nonane;2,2,2-trifluoroacetic acid
CID 118744424
2,2-dimethyl-4-[[(3R)-4,4,4-trifluoro-3-(1-methylimidazol-2-yl)butanoyl]amino]butanoic acid
CID 129559330
5,6,7,8-Tetrahydroimidazo[1,2-a]pyridine-7-carboxylic acid
CID 10725721

Frequently Asked Questions

What is the IUPAC name of 1-[[1-(difluoromethyl)imidazol-2-yl]methyl]-4-methylpiperidine-4-carboxylic acid?
The IUPAC name of 1-[[1-(difluoromethyl)imidazol-2-yl]methyl]-4-methylpiperidine-4-carboxylic acid (CID 63124960) is 1-[[1-(difluoromethyl)imidazol-2-yl]methyl]-4-methylpiperidine-4-carboxylic acid.
What is the SMILES notation for 1-[[1-(difluoromethyl)imidazol-2-yl]methyl]-4-methylpiperidine-4-carboxylic acid?
The canonical SMILES for 1-[[1-(difluoromethyl)imidazol-2-yl]methyl]-4-methylpiperidine-4-carboxylic acid is CC1(C(=O)O)CCN(Cc2nccn2C(F)F)CC1.
What is the InChIKey of 1-[[1-(difluoromethyl)imidazol-2-yl]methyl]-4-methylpiperidine-4-carboxylic acid?
The InChIKey is DPVXWVZQDILDKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17F2N3O2/c1-12(10(18)19)2-5-16(6-3-12)8-9-15-4-7-17(9)11(13)14/h4,7,11H,2-3,5-6,8H2,1H3,(H,18,19).
What are the key properties of 1-[[1-(difluoromethyl)imidazol-2-yl]methyl]-4-methylpiperidine-4-carboxylic acid?
1-[[1-(difluoromethyl)imidazol-2-yl]methyl]-4-methylpiperidine-4-carboxylic acid has a molecular weight of 273.28 g/mol, XLogP of 1.96, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[1-(difluoromethyl)imidazol-2-yl]methyl]-4-methylpiperidine-4-carboxylic acid is sourced from PubChem (CID 63124960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).