4-[1-(2-methylcyclopentyl)-2-(2-methylimidazol-1-yl)-1-phenylethyl]-1-[[1-[4-(trifluoromethyl)phenyl]azetidin-3-yl]methyl]piperidine

C34H43F3N4 — CID 166724263

IUPAC4-[1-(2-methylcyclopentyl)-2-(2-methylimidazol-1-yl)-1-phenylethyl]-1-[[1-[4-(trifluoromethyl)phenyl]azetidin-3-yl]methyl]piperidine
SMILESCc1nccn1CC(c1ccccc1)(C1CCN(CC2CN(c3ccc(C(F)(F)F)cc3)C2)CC1)C1CCCC1C
InChIInChI=1S/C34H43F3N4/c1-25-7-6-10-32(25)33(28-8-4-3-5-9-28,24-40-20-17-38-26(40)2)29-15-18-39(19-16-29)21-27-22-41(23-27)31-13-11-30(12-14-31)34(35,36)37/h3-5,8-9,11-14,17,20,25,27,29,32H,6-7,10,15-16,18-19,21-24H2,1-2H3
InChIKeySWUAMZYIKYLYIO-UHFFFAOYSA-N
MW564.74 g/mol
LogP7.43
Rot. Bonds8

About 4-[1-(2-methylcyclopentyl)-2-(2-methylimidazol-1-yl)-1-phenylethyl]-1-[[1-[4-(trifluoromethyl)phenyl]azetidin-3-yl]methyl]piperidine

4-[1-(2-methylcyclopentyl)-2-(2-methylimidazol-1-yl)-1-phenylethyl]-1-[[1-[4-(trifluoromethyl)phenyl]azetidin-3-yl]methyl]piperidine (PubChem CID 166724263) has the molecular formula C34H43F3N4 and a molecular weight of 564.74 g/mol. Its IUPAC name is 4-[1-(2-methylcyclopentyl)-2-(2-methylimidazol-1-yl)-1-phenylethyl]-1-[[1-[4-(trifluoromethyl)phenyl]azetidin-3-yl]methyl]piperidine.

Molecular Properties

Compound Name4-[1-(2-methylcyclopentyl)-2-(2-methylimidazol-1-yl)-1-phenylethyl]-1-[[1-[4-(trifluoromethyl)phenyl]azetidin-3-yl]methyl]piperidine
PubChem CID166724263
Molecular FormulaC34H43F3N4
Molecular Weight564.74 g/mol
Exact Mass564.34
IUPAC Name4-[1-(2-methylcyclopentyl)-2-(2-methylimidazol-1-yl)-1-phenylethyl]-1-[[1-[4-(trifluoromethyl)phenyl]azetidin-3-yl]methyl]piperidine
SMILESCc1nccn1CC(c1ccccc1)(C1CCN(CC2CN(c3ccc(C(F)(F)F)cc3)C2)CC1)C1CCCC1C
InChIInChI=1S/C34H43F3N4/c1-25-7-6-10-32(25)33(28-8-4-3-5-9-28,24-40-20-17-38-26(40)2)29-15-18-39(19-16-29)21-27-22-41(23-27)31-13-11-30(12-14-31)34(35,36)37/h3-5,8-9,11-14,17,20,25,27,29,32H,6-7,10,15-16,18-19,21-24H2,1-2H3
InChIKeySWUAMZYIKYLYIO-UHFFFAOYSA-N
XLogP7.43
TPSA24.30 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500564.74
LogP ≤ 57.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

4-[3-[[4-[1-(3-chlorophenyl)-1-cyclopentyl-2-(2-methylimidazol-1-yl)ethyl]piperidin-1-yl]methyl]azetidin-1-yl]benzonitrile
CID 145397387
4-[3-[[4-[(1R)-1-cyclopentyl-1-(3-fluorophenyl)-2-(2-methylimidazol-1-yl)ethyl]piperidin-1-yl]methyl]azetidin-1-yl]benzonitrile;methyl carbamate
CID 145397424
[(1S,2R)-2-[(1S)-1-[1-[[1-(2,6-difluoro-4-methylphenyl)azetidin-3-yl]methyl]piperidin-4-yl]-2-(2-ethylimidazol-1-yl)-1-phenylethyl]cyclopentyl] propanoate
CID 158622245
[2-[1-[1-[[1-(4-chlorophenyl)azetidin-3-yl]methyl]piperidin-4-yl]-2-imidazol-1-yl-1-phenylethyl]cyclopentyl] N-methylcarbamate
CID 138618553
methyl N-[(1S,2R)-2-[(1R)-1-[1-[[1-(4-cyclopropylsulfonylphenyl)azetidin-3-yl]methyl]piperidin-4-yl]-2-(2-ethylimidazol-1-yl)-1-(3-fluorophenyl)ethyl]cyclopentyl]carbamate
CID 162481538
4-[1-cyclopentyl-1-(3-fluorophenyl)-2-(2-propan-2-ylimidazol-1-yl)ethyl]-1-[[1-(4-cyclopropylsulfanylphenyl)azetidin-3-yl]methyl]piperidine
CID 166724401
4-[3-[[4-[1-cyclopentyl-1-(3,5-difluorophenyl)-2-(2-ethylimidazol-1-yl)ethyl]piperidin-1-yl]methyl]azetidin-1-yl]benzonitrile
CID 166724163
[(1S,2R)-2-[(1S)-2-(2-ethylimidazol-1-yl)-1-(3-fluorophenyl)-1-[1-[[1-[4-[4-(prop-2-enoylamino)cyclohexyl]sulfonylphenyl]azetidin-3-yl]methyl]piperidin-4-yl]ethyl]cyclopentyl]carbamic acid
CID 156513827
[(1S,2R)-2-[(1S)-1-(3-fluorophenyl)-1-[1-[[1-(4-methylphenyl)azetidin-3-yl]methyl]piperidin-4-yl]-2-(3-methyl-1,2,4-triazol-4-yl)ethyl]cyclopentyl] propanoate
CID 158397063
methyl N-[(1S,2R)-2-[(1S)-2-(2-ethylimidazol-1-yl)-1-(3-fluorophenyl)-1-[1-[[1-[4-(3-nitrophenyl)sulfonylphenyl]azetidin-3-yl]methyl]piperidin-4-yl]ethyl]cyclopentyl]carbamate
CID 153407620
[2-[1-[1-[[1-(4-cyanophenyl)azetidin-3-yl]methyl]piperidin-4-yl]-1-phenyl-2-(1,2,4-triazol-4-yl)ethyl]cyclopentyl] N-methylcarbamate
CID 138651974
[(1S,2R)-2-[1-[1-[[1-(4-cyanophenyl)azetidin-3-yl]methyl]piperidin-4-yl]-1-phenyl-2-(1,2,4-triazol-4-yl)ethyl]cyclopentyl] N-methylcarbamate
CID 138651470

Frequently Asked Questions

What is the IUPAC name of 4-[1-(2-methylcyclopentyl)-2-(2-methylimidazol-1-yl)-1-phenylethyl]-1-[[1-[4-(trifluoromethyl)phenyl]azetidin-3-yl]methyl]piperidine?
The IUPAC name of 4-[1-(2-methylcyclopentyl)-2-(2-methylimidazol-1-yl)-1-phenylethyl]-1-[[1-[4-(trifluoromethyl)phenyl]azetidin-3-yl]methyl]piperidine (CID 166724263) is 4-[1-(2-methylcyclopentyl)-2-(2-methylimidazol-1-yl)-1-phenylethyl]-1-[[1-[4-(trifluoromethyl)phenyl]azetidin-3-yl]methyl]piperidine.
What is the SMILES notation for 4-[1-(2-methylcyclopentyl)-2-(2-methylimidazol-1-yl)-1-phenylethyl]-1-[[1-[4-(trifluoromethyl)phenyl]azetidin-3-yl]methyl]piperidine?
The canonical SMILES for 4-[1-(2-methylcyclopentyl)-2-(2-methylimidazol-1-yl)-1-phenylethyl]-1-[[1-[4-(trifluoromethyl)phenyl]azetidin-3-yl]methyl]piperidine is Cc1nccn1CC(c1ccccc1)(C1CCN(CC2CN(c3ccc(C(F)(F)F)cc3)C2)CC1)C1CCCC1C.
What is the InChIKey of 4-[1-(2-methylcyclopentyl)-2-(2-methylimidazol-1-yl)-1-phenylethyl]-1-[[1-[4-(trifluoromethyl)phenyl]azetidin-3-yl]methyl]piperidine?
The InChIKey is SWUAMZYIKYLYIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H43F3N4/c1-25-7-6-10-32(25)33(28-8-4-3-5-9-28,24-40-20-17-38-26(40)2)29-15-18-39(19-16-29)21-27-22-41(23-27)31-13-11-30(12-14-31)34(35,36)37/h3-5,8-9,11-14,17,20,25,27,29,32H,6-7,10,15-16,18-19,21-24H2,1-2H3.
What are the key properties of 4-[1-(2-methylcyclopentyl)-2-(2-methylimidazol-1-yl)-1-phenylethyl]-1-[[1-[4-(trifluoromethyl)phenyl]azetidin-3-yl]methyl]piperidine?
4-[1-(2-methylcyclopentyl)-2-(2-methylimidazol-1-yl)-1-phenylethyl]-1-[[1-[4-(trifluoromethyl)phenyl]azetidin-3-yl]methyl]piperidine has a molecular weight of 564.74 g/mol, XLogP of 7.43, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-(2-methylcyclopentyl)-2-(2-methylimidazol-1-yl)-1-phenylethyl]-1-[[1-[4-(trifluoromethyl)phenyl]azetidin-3-yl]methyl]piperidine is sourced from PubChem (CID 166724263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).