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

C14H21F2N3O2 — CID 63126953

IUPAC1-[[1-(difluoromethyl)imidazol-2-yl]methyl]-4-propylpiperidine-4-carboxylic acid
SMILESCCCC1(C(=O)O)CCN(Cc2nccn2C(F)F)CC1
InChIInChI=1S/C14H21F2N3O2/c1-2-3-14(12(20)21)4-7-18(8-5-14)10-11-17-6-9-19(11)13(15)16/h6,9,13H,2-5,7-8,10H2,1H3,(H,20,21)
InChIKeyTXLMDBNUCOLWQF-UHFFFAOYSA-N
MW301.34 g/mol
LogP2.75
Rot. Bonds6

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

1-[[1-(difluoromethyl)imidazol-2-yl]methyl]-4-propylpiperidine-4-carboxylic acid (PubChem CID 63126953) 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]-4-propylpiperidine-4-carboxylic acid.

Molecular Properties

Compound Name1-[[1-(difluoromethyl)imidazol-2-yl]methyl]-4-propylpiperidine-4-carboxylic acid
PubChem CID63126953
Molecular FormulaC14H21F2N3O2
Molecular Weight301.34 g/mol
Exact Mass301.16
IUPAC Name1-[[1-(difluoromethyl)imidazol-2-yl]methyl]-4-propylpiperidine-4-carboxylic acid
SMILESCCCC1(C(=O)O)CCN(Cc2nccn2C(F)F)CC1
InChIInChI=1S/C14H21F2N3O2/c1-2-3-14(12(20)21)4-7-18(8-5-14)10-11-17-6-9-19(11)13(15)16/h6,9,13H,2-5,7-8,10H2,1H3,(H,20,21)
InChIKeyTXLMDBNUCOLWQF-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

1-[4-[[1-(difluoromethyl)imidazol-2-yl]methyl]piperazin-1-yl]butan-1-one
CID 166191537
1-[(2-methylpyrimidin-4-yl)methyl]-4-propylpiperidine-4-carboxylic acid
CID 115529610
1-[[1-(difluoromethyl)imidazol-2-yl]methyl]piperidine-4-carboxamide
CID 167843932
1-[4-[[1-(difluoromethyl)imidazol-2-yl]methyl]piperazin-1-yl]-2-(methylamino)ethanone;hydrochloride
CID 120704064
(1-aminocyclopentyl)-[4-[[1-(difluoromethyl)imidazol-2-yl]methyl]piperazin-1-yl]methanone;dihydrochloride
CID 119868002
2-amino-1-[4-[[1-(difluoromethyl)imidazol-2-yl]methyl]piperazin-1-yl]-2-methylpropan-1-one;dihydrochloride
CID 119867986
3-[4-[[1-(difluoromethyl)imidazol-2-yl]methyl]piperazin-1-yl]propan-1-ol
CID 111544146
1-[(4-hydroxyphenyl)methyl]-4-propylpiperidine-4-carboxylic acid
CID 65065108
1-[1-[[1-(difluoromethyl)imidazol-2-yl]methyl]piperidin-4-yl]-N-methylmethanamine;dihydrochloride
CID 119922574
1-(1,2-oxazol-4-ylmethyl)-4-propylpiperidine-4-carboxylic acid
CID 63127117
4-propyl-1-[(1,3,5-trimethylpyrazol-4-yl)methyl]piperidine-4-carboxylic acid
CID 65065061
[4-[[1-(difluoromethyl)imidazol-2-yl]methyl]piperazin-1-yl]-(4-phenylphenyl)methanone
CID 78832010

Frequently Asked Questions

What is the IUPAC name of 1-[[1-(difluoromethyl)imidazol-2-yl]methyl]-4-propylpiperidine-4-carboxylic acid?
The IUPAC name of 1-[[1-(difluoromethyl)imidazol-2-yl]methyl]-4-propylpiperidine-4-carboxylic acid (CID 63126953) is 1-[[1-(difluoromethyl)imidazol-2-yl]methyl]-4-propylpiperidine-4-carboxylic acid.
What is the SMILES notation for 1-[[1-(difluoromethyl)imidazol-2-yl]methyl]-4-propylpiperidine-4-carboxylic acid?
The canonical SMILES for 1-[[1-(difluoromethyl)imidazol-2-yl]methyl]-4-propylpiperidine-4-carboxylic acid is CCCC1(C(=O)O)CCN(Cc2nccn2C(F)F)CC1.
What is the InChIKey of 1-[[1-(difluoromethyl)imidazol-2-yl]methyl]-4-propylpiperidine-4-carboxylic acid?
The InChIKey is TXLMDBNUCOLWQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21F2N3O2/c1-2-3-14(12(20)21)4-7-18(8-5-14)10-11-17-6-9-19(11)13(15)16/h6,9,13H,2-5,7-8,10H2,1H3,(H,20,21).
What are the key properties of 1-[[1-(difluoromethyl)imidazol-2-yl]methyl]-4-propylpiperidine-4-carboxylic acid?
1-[[1-(difluoromethyl)imidazol-2-yl]methyl]-4-propylpiperidine-4-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]-4-propylpiperidine-4-carboxylic acid is sourced from PubChem (CID 63126953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).