benzyl 2-[[4-[4-fluoro-3-(trifluoromethyl)phenyl]-2-piperidin-4-ylimidazol-1-yl]methyl]piperidine-1-carboxylate

C29H32F4N4O2 — CID 59322400

IUPACbenzyl 2-[[4-[4-fluoro-3-(trifluoromethyl)phenyl]-2-piperidin-4-ylimidazol-1-yl]methyl]piperidine-1-carboxylate
SMILESO=C(OCc1ccccc1)N1CCCCC1Cn1cc(-c2ccc(F)c(C(F)(F)F)c2)nc1C1CCNCC1
InChIInChI=1S/C29H32F4N4O2/c30-25-10-9-22(16-24(25)29(31,32)33)26-18-36(27(35-26)21-11-13-34-14-12-21)17-23-8-4-5-15-37(23)28(38)39-19-20-6-2-1-3-7-20/h1-3,6-7,9-10,16,18,21,23,34H,4-5,8,11-15,17,19H2
InChIKeyCZPQGBCTMGEULO-UHFFFAOYSA-N
MW544.59 g/mol
LogP6.37
Rot. Bonds6

About benzyl 2-[[4-[4-fluoro-3-(trifluoromethyl)phenyl]-2-piperidin-4-ylimidazol-1-yl]methyl]piperidine-1-carboxylate

benzyl 2-[[4-[4-fluoro-3-(trifluoromethyl)phenyl]-2-piperidin-4-ylimidazol-1-yl]methyl]piperidine-1-carboxylate (PubChem CID 59322400) has the molecular formula C29H32F4N4O2 and a molecular weight of 544.59 g/mol. Its IUPAC name is benzyl 2-[[4-[4-fluoro-3-(trifluoromethyl)phenyl]-2-piperidin-4-ylimidazol-1-yl]methyl]piperidine-1-carboxylate.

Molecular Properties

Compound Namebenzyl 2-[[4-[4-fluoro-3-(trifluoromethyl)phenyl]-2-piperidin-4-ylimidazol-1-yl]methyl]piperidine-1-carboxylate
PubChem CID59322400
Molecular FormulaC29H32F4N4O2
Molecular Weight544.59 g/mol
Exact Mass544.25
IUPAC Namebenzyl 2-[[4-[4-fluoro-3-(trifluoromethyl)phenyl]-2-piperidin-4-ylimidazol-1-yl]methyl]piperidine-1-carboxylate
SMILESO=C(OCc1ccccc1)N1CCCCC1Cn1cc(-c2ccc(F)c(C(F)(F)F)c2)nc1C1CCNCC1
InChIInChI=1S/C29H32F4N4O2/c30-25-10-9-22(16-24(25)29(31,32)33)26-18-36(27(35-26)21-11-13-34-14-12-21)17-23-8-4-5-15-37(23)28(38)39-19-20-6-2-1-3-7-20/h1-3,6-7,9-10,16,18,21,23,34H,4-5,8,11-15,17,19H2
InChIKeyCZPQGBCTMGEULO-UHFFFAOYSA-N
XLogP6.37
TPSA59.39 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500544.59
LogP ≤ 56.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze benzyl 2-[[4-[4-fluoro-3-(trifluoromethyl)phenyl]-2-piperidin-4-ylimidazol-1-yl]methyl]piperidine-1-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

benzyl 2-[[4-[4-fluoro-3-(trifluoromethyl)phenyl]-2-piperidin-4-ylimidazol-1-yl]methyl]pyrrolidine-1-carboxylate;dihydrochloride
CID 88851916
4-[4-[3-fluoro-4-(trifluoromethyl)phenyl]-1-(2-pyrrolidin-1-ylethyl)imidazol-2-yl]piperidine
CID 89442702
tert-butyl 4-[4-[4-fluoro-3-(trifluoromethyl)phenyl]-1-[2-[2-(hydroxymethyl)pyrrolidin-1-yl]ethyl]imidazol-2-yl]piperidine-1-carboxylate
CID 67264895
tert-butyl 4-[1-[2-(dimethylamino)ethyl]-4-[4-fluoro-3-(trifluoromethyl)phenyl]imidazol-2-yl]piperidine-1-carboxylate
CID 67264844
benzyl (2R)-2-[[2-(trifluoromethyl)benzimidazol-1-yl]methyl]pyrrolidine-1-carboxylate
CID 97168524
4-[4-[4-fluoro-3-(trifluoromethyl)phenyl]-1-piperidin-3-ylimidazol-2-yl]piperidine-1-carboxylic acid
CID 123798297
4-[4-(3,4-difluorophenyl)-1-(2-pyrrolidin-1-ylethyl)imidazol-2-yl]piperidine
CID 67264904
benzyl 2-(trifluoromethyl)azepane-1-carboxylate
CID 72545628
benzyl 2-(sulfanylmethyl)piperidine-1-carboxylate
CID 171314813
tert-butyl 4-[4-(3,4-difluorophenyl)-1-[2-[methyl(phenylmethoxycarbonyl)amino]ethyl]imidazol-2-yl]piperidine-1-carboxylate
CID 67264982
benzyl 1-[4-fluoro-3-(trifluoromethyl)benzoyl]pyrrolidine-2-carboxylate
CID 166200565
5-benzyl-4-[4-[1-[2-(dimethylamino)ethyl]-4-[4-fluoro-3-(trifluoromethyl)phenyl]imidazol-2-yl]piperidin-1-yl]-5,7-dihydropyrrolo[2,3-d]pyrimidin-6-one
CID 59322388

Frequently Asked Questions

What is the IUPAC name of benzyl 2-[[4-[4-fluoro-3-(trifluoromethyl)phenyl]-2-piperidin-4-ylimidazol-1-yl]methyl]piperidine-1-carboxylate?
The IUPAC name of benzyl 2-[[4-[4-fluoro-3-(trifluoromethyl)phenyl]-2-piperidin-4-ylimidazol-1-yl]methyl]piperidine-1-carboxylate (CID 59322400) is benzyl 2-[[4-[4-fluoro-3-(trifluoromethyl)phenyl]-2-piperidin-4-ylimidazol-1-yl]methyl]piperidine-1-carboxylate.
What is the SMILES notation for benzyl 2-[[4-[4-fluoro-3-(trifluoromethyl)phenyl]-2-piperidin-4-ylimidazol-1-yl]methyl]piperidine-1-carboxylate?
The canonical SMILES for benzyl 2-[[4-[4-fluoro-3-(trifluoromethyl)phenyl]-2-piperidin-4-ylimidazol-1-yl]methyl]piperidine-1-carboxylate is O=C(OCc1ccccc1)N1CCCCC1Cn1cc(-c2ccc(F)c(C(F)(F)F)c2)nc1C1CCNCC1.
What is the InChIKey of benzyl 2-[[4-[4-fluoro-3-(trifluoromethyl)phenyl]-2-piperidin-4-ylimidazol-1-yl]methyl]piperidine-1-carboxylate?
The InChIKey is CZPQGBCTMGEULO-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32F4N4O2/c30-25-10-9-22(16-24(25)29(31,32)33)26-18-36(27(35-26)21-11-13-34-14-12-21)17-23-8-4-5-15-37(23)28(38)39-19-20-6-2-1-3-7-20/h1-3,6-7,9-10,16,18,21,23,34H,4-5,8,11-15,17,19H2.
What are the key properties of benzyl 2-[[4-[4-fluoro-3-(trifluoromethyl)phenyl]-2-piperidin-4-ylimidazol-1-yl]methyl]piperidine-1-carboxylate?
benzyl 2-[[4-[4-fluoro-3-(trifluoromethyl)phenyl]-2-piperidin-4-ylimidazol-1-yl]methyl]piperidine-1-carboxylate has a molecular weight of 544.59 g/mol, XLogP of 6.37, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 2-[[4-[4-fluoro-3-(trifluoromethyl)phenyl]-2-piperidin-4-ylimidazol-1-yl]methyl]piperidine-1-carboxylate is sourced from PubChem (CID 59322400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).