[(3S,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-3-(4-fluorophenyl)piperidin-1-yl]-cyclopentylmethanone

C26H26F7NO2 — CID 143258439

IUPAC[(3S,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-3-(4-fluorophenyl)piperidin-1-yl]-cyclopentylmethanone
SMILESO=C(C1CCCC1)N1CC[C@H](OCc2cc(C(F)(F)F)cc(C(F)(F)F)c2)C(c2ccc(F)cc2)C1
InChIInChI=1S/C26H26F7NO2/c27-21-7-5-17(6-8-21)22-14-34(24(35)18-3-1-2-4-18)10-9-23(22)36-15-16-11-19(25(28,29)30)13-20(12-16)26(31,32)33/h5-8,11-13,18,22-23H,1-4,9-10,14-15H2/t22?,23-/m0/s1
InChIKeyZKHUEJCSSUAZQL-WCSIJFPASA-N
MW517.49 g/mol
LogP6.95
Rot. Bonds5

About [(3S,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-3-(4-fluorophenyl)piperidin-1-yl]-cyclopentylmethanone

[(3S,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-3-(4-fluorophenyl)piperidin-1-yl]-cyclopentylmethanone (PubChem CID 143258439) has the molecular formula C26H26F7NO2 and a molecular weight of 517.49 g/mol. Its IUPAC name is [(3S,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-3-(4-fluorophenyl)piperidin-1-yl]-cyclopentylmethanone.

Molecular Properties

Compound Name[(3S,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-3-(4-fluorophenyl)piperidin-1-yl]-cyclopentylmethanone
PubChem CID143258439
Molecular FormulaC26H26F7NO2
Molecular Weight517.49 g/mol
Exact Mass517.19
IUPAC Name[(3S,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-3-(4-fluorophenyl)piperidin-1-yl]-cyclopentylmethanone
SMILESO=C(C1CCCC1)N1CC[C@H](OCc2cc(C(F)(F)F)cc(C(F)(F)F)c2)C(c2ccc(F)cc2)C1
InChIInChI=1S/C26H26F7NO2/c27-21-7-5-17(6-8-21)22-14-34(24(35)18-3-1-2-4-18)10-9-23(22)36-15-16-11-19(25(28,29)30)13-20(12-16)26(31,32)33/h5-8,11-13,18,22-23H,1-4,9-10,14-15H2/t22?,23-/m0/s1
InChIKeyZKHUEJCSSUAZQL-WCSIJFPASA-N
XLogP6.95
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500517.49
LogP ≤ 56.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

[(3R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-3-phenylpiperidin-1-yl]-piperidin-4-ylmethanone;hydrochloride
CID 87678551
1-[4-[(3S,4R)-4-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-3-phenylpiperidine-1-carbonyl]piperidin-1-yl]ethanone
CID 87677296
tert-butyl 4-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-3-(4-fluorophenyl)piperidine-1-carboxylate
CID 87677358
1-[[(1S,2R)-2-(4-fluorophenyl)cyclohexyl]oxymethyl]-3,5-bis(trifluoromethyl)benzene
CID 143439161
1-[(3R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-3-phenylpiperidin-1-yl]ethanone
CID 86606806
[(3S,4R)-4-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-3-phenylpiperidin-1-yl]-[1-[(1-methylimidazol-2-yl)methyl]piperidin-4-yl]methanone
CID 87677853
4-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-3-phenyl-N-propylpiperidine-1-carboxamide
CID 87676901
2-(4-acetylpiperazin-1-yl)-1-[(3R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-3-phenylpiperidin-1-yl]ethanone
CID 86606833
2-[4-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-3-phenylpiperidin-1-yl]acetamide
CID 87675846
[(3R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-3-(2-methylphenyl)piperidin-1-yl]-pyrrolidin-1-ylmethanone
CID 11548035
(3S,4S)-1-(1-acetylpiperidine-4-carbonyl)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-(4-fluorophenyl)-N-methylpiperidine-4-carboxamide
CID 57398783
tert-butyl 4-[(3R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-methylcarbamoyl]-3-(4-fluorophenyl)piperidine-1-carbonyl]piperidine-1-carboxylate
CID 87763574

Frequently Asked Questions

What is the IUPAC name of [(3S,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-3-(4-fluorophenyl)piperidin-1-yl]-cyclopentylmethanone?
The IUPAC name of [(3S,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-3-(4-fluorophenyl)piperidin-1-yl]-cyclopentylmethanone (CID 143258439) is [(3S,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-3-(4-fluorophenyl)piperidin-1-yl]-cyclopentylmethanone.
What is the SMILES notation for [(3S,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-3-(4-fluorophenyl)piperidin-1-yl]-cyclopentylmethanone?
The canonical SMILES for [(3S,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-3-(4-fluorophenyl)piperidin-1-yl]-cyclopentylmethanone is O=C(C1CCCC1)N1CC[C@H](OCc2cc(C(F)(F)F)cc(C(F)(F)F)c2)C(c2ccc(F)cc2)C1.
What is the InChIKey of [(3S,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-3-(4-fluorophenyl)piperidin-1-yl]-cyclopentylmethanone?
The InChIKey is ZKHUEJCSSUAZQL-WCSIJFPASA-N. The full InChI is InChI=1S/C26H26F7NO2/c27-21-7-5-17(6-8-21)22-14-34(24(35)18-3-1-2-4-18)10-9-23(22)36-15-16-11-19(25(28,29)30)13-20(12-16)26(31,32)33/h5-8,11-13,18,22-23H,1-4,9-10,14-15H2/t22?,23-/m0/s1.
What are the key properties of [(3S,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-3-(4-fluorophenyl)piperidin-1-yl]-cyclopentylmethanone?
[(3S,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-3-(4-fluorophenyl)piperidin-1-yl]-cyclopentylmethanone has a molecular weight of 517.49 g/mol, XLogP of 6.95, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-3-(4-fluorophenyl)piperidin-1-yl]-cyclopentylmethanone is sourced from PubChem (CID 143258439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).