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

C13H19F2N3O2 — CID 63126785

IUPAC1-[[1-(difluoromethyl)imidazol-2-yl]methyl]-4-ethylpiperidine-4-carboxylic acid
SMILESCCC1(C(=O)O)CCN(Cc2nccn2C(F)F)CC1
InChIInChI=1S/C13H19F2N3O2/c1-2-13(11(19)20)3-6-17(7-4-13)9-10-16-5-8-18(10)12(14)15/h5,8,12H,2-4,6-7,9H2,1H3,(H,19,20)
InChIKeyVONXIBDPSCDKRB-UHFFFAOYSA-N
MW287.31 g/mol
LogP2.36
Rot. Bonds5

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

1-[[1-(difluoromethyl)imidazol-2-yl]methyl]-4-ethylpiperidine-4-carboxylic acid (PubChem CID 63126785) has the molecular formula C13H19F2N3O2 and a molecular weight of 287.31 g/mol. Its IUPAC name is 1-[[1-(difluoromethyl)imidazol-2-yl]methyl]-4-ethylpiperidine-4-carboxylic acid.

Molecular Properties

Compound Name1-[[1-(difluoromethyl)imidazol-2-yl]methyl]-4-ethylpiperidine-4-carboxylic acid
PubChem CID63126785
Molecular FormulaC13H19F2N3O2
Molecular Weight287.31 g/mol
Exact Mass287.14
IUPAC Name1-[[1-(difluoromethyl)imidazol-2-yl]methyl]-4-ethylpiperidine-4-carboxylic acid
SMILESCCC1(C(=O)O)CCN(Cc2nccn2C(F)F)CC1
InChIInChI=1S/C13H19F2N3O2/c1-2-13(11(19)20)3-6-17(7-4-13)9-10-16-5-8-18(10)12(14)15/h5,8,12H,2-4,6-7,9H2,1H3,(H,19,20)
InChIKeyVONXIBDPSCDKRB-UHFFFAOYSA-N
XLogP2.36
TPSA58.36 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.31
LogP ≤ 52.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[[1-(difluoromethyl)imidazol-2-yl]methyl]-4-ethylpiperidine-4-carboxylic acid?
The IUPAC name of 1-[[1-(difluoromethyl)imidazol-2-yl]methyl]-4-ethylpiperidine-4-carboxylic acid (CID 63126785) is 1-[[1-(difluoromethyl)imidazol-2-yl]methyl]-4-ethylpiperidine-4-carboxylic acid.
What is the SMILES notation for 1-[[1-(difluoromethyl)imidazol-2-yl]methyl]-4-ethylpiperidine-4-carboxylic acid?
The canonical SMILES for 1-[[1-(difluoromethyl)imidazol-2-yl]methyl]-4-ethylpiperidine-4-carboxylic acid is CCC1(C(=O)O)CCN(Cc2nccn2C(F)F)CC1.
What is the InChIKey of 1-[[1-(difluoromethyl)imidazol-2-yl]methyl]-4-ethylpiperidine-4-carboxylic acid?
The InChIKey is VONXIBDPSCDKRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19F2N3O2/c1-2-13(11(19)20)3-6-17(7-4-13)9-10-16-5-8-18(10)12(14)15/h5,8,12H,2-4,6-7,9H2,1H3,(H,19,20).
What are the key properties of 1-[[1-(difluoromethyl)imidazol-2-yl]methyl]-4-ethylpiperidine-4-carboxylic acid?
1-[[1-(difluoromethyl)imidazol-2-yl]methyl]-4-ethylpiperidine-4-carboxylic acid has a molecular weight of 287.31 g/mol, XLogP of 2.36, 5 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-ethylpiperidine-4-carboxylic acid is sourced from PubChem (CID 63126785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).