1-[[1-(difluoromethyl)imidazol-2-yl]methyl]-3-propylpiperidine-3-carboxylic acid

C14H21F2N3O2 — CID 63141165

IUPAC1-[[1-(difluoromethyl)imidazol-2-yl]methyl]-3-propylpiperidine-3-carboxylic acid
SMILESCCCC1(C(=O)O)CCCN(Cc2nccn2C(F)F)C1
InChIInChI=1S/C14H21F2N3O2/c1-2-4-14(12(20)21)5-3-7-18(10-14)9-11-17-6-8-19(11)13(15)16/h6,8,13H,2-5,7,9-10H2,1H3,(H,20,21)
InChIKeySOTWBXRYHLMUIM-UHFFFAOYSA-N
MW301.34 g/mol
LogP2.75
Rot. Bonds6

About 1-[[1-(difluoromethyl)imidazol-2-yl]methyl]-3-propylpiperidine-3-carboxylic acid

1-[[1-(difluoromethyl)imidazol-2-yl]methyl]-3-propylpiperidine-3-carboxylic acid (PubChem CID 63141165) has the molecular formula C14H21F2N3O2 and a molecular weight of 301.34 g/mol. Its IUPAC name is 1-[[1-(difluoromethyl)imidazol-2-yl]methyl]-3-propylpiperidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[[1-(difluoromethyl)imidazol-2-yl]methyl]-3-propylpiperidine-3-carboxylic acid
PubChem CID63141165
Molecular FormulaC14H21F2N3O2
Molecular Weight301.34 g/mol
Exact Mass301.16
IUPAC Name1-[[1-(difluoromethyl)imidazol-2-yl]methyl]-3-propylpiperidine-3-carboxylic acid
SMILESCCCC1(C(=O)O)CCCN(Cc2nccn2C(F)F)C1
InChIInChI=1S/C14H21F2N3O2/c1-2-4-14(12(20)21)5-3-7-18(10-14)9-11-17-6-8-19(11)13(15)16/h6,8,13H,2-5,7,9-10H2,1H3,(H,20,21)
InChIKeySOTWBXRYHLMUIM-UHFFFAOYSA-N
XLogP2.75
TPSA58.36 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.34
LogP ≤ 52.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

5H,6H,7H,8H-imidazo(1,2-a)pyridine-8-carboxylic acid
CID 47003545
5H,6H,7H,8H-imidazo(1,2-a)pyridine-6-carboxylic acid hydrochloride
CID 91663960
ethyl 1-[(1-ethyl-1H-imidazol-2-yl)methyl]-3-(2-methoxyethyl)-3-piperidinecarboxylate
CID 45243309
5H,6H,7H,8H-imidazo[1,2-a]pyridine-8-carboxylic acid hydrochloride
CID 165801362
3-(2-methoxyethyl)-1-[3-(2-methyl-1H-imidazol-1-yl)propyl]-3-piperidinecarboxylic acid
CID 72870974
2-Ethoxy-7-[(1-methylimidazol-2-yl)methyl]-7-azaspiro[3.5]nonane;2,2,2-trifluoroacetic acid
CID 118742905
7-[(1-Methylimidazol-2-yl)methyl]-2-(2-methylpropoxy)-7-azaspiro[3.5]nonane;2,2,2-trifluoroacetic acid
CID 118742915
2-Methoxy-7-[(1-methylimidazol-2-yl)methyl]-7-azaspiro[3.5]nonane;2,2,2-trifluoroacetic acid
CID 118742917
5H,6H,7H,8H-imidazo[1,2-a]pyridine-6-carboxylic acid
CID 10820947
1-[[1-(Difluoromethyl)imidazol-2-yl]methyl]piperidine-4-carboxylic acid
CID 43414288
1-[[1-(Difluoromethyl)imidazol-2-yl]methyl]piperidine-3-carboxylic acid
CID 43440682
1-[[1-(Difluoromethyl)imidazol-2-yl]methyl]-3-ethylpyrrolidine-3-carboxylic acid
CID 55166739

Frequently Asked Questions

What is the IUPAC name of 1-[[1-(difluoromethyl)imidazol-2-yl]methyl]-3-propylpiperidine-3-carboxylic acid?
The IUPAC name of 1-[[1-(difluoromethyl)imidazol-2-yl]methyl]-3-propylpiperidine-3-carboxylic acid (CID 63141165) is 1-[[1-(difluoromethyl)imidazol-2-yl]methyl]-3-propylpiperidine-3-carboxylic acid.
What is the SMILES notation for 1-[[1-(difluoromethyl)imidazol-2-yl]methyl]-3-propylpiperidine-3-carboxylic acid?
The canonical SMILES for 1-[[1-(difluoromethyl)imidazol-2-yl]methyl]-3-propylpiperidine-3-carboxylic acid is CCCC1(C(=O)O)CCCN(Cc2nccn2C(F)F)C1.
What is the InChIKey of 1-[[1-(difluoromethyl)imidazol-2-yl]methyl]-3-propylpiperidine-3-carboxylic acid?
The InChIKey is SOTWBXRYHLMUIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21F2N3O2/c1-2-4-14(12(20)21)5-3-7-18(10-14)9-11-17-6-8-19(11)13(15)16/h6,8,13H,2-5,7,9-10H2,1H3,(H,20,21).
What are the key properties of 1-[[1-(difluoromethyl)imidazol-2-yl]methyl]-3-propylpiperidine-3-carboxylic acid?
1-[[1-(difluoromethyl)imidazol-2-yl]methyl]-3-propylpiperidine-3-carboxylic acid has a molecular weight of 301.34 g/mol, XLogP of 2.75, 6 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]-3-propylpiperidine-3-carboxylic acid is sourced from PubChem (CID 63141165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).