1-[(3S,4R)-3-benzhydryl-4-[[3-fluoro-5-(trifluoromethyl)phenyl]methoxy]piperidin-1-yl]ethanone

C28H27F4NO2 — CID 69061936

IUPAC1-[(3S,4R)-3-benzhydryl-4-[[3-fluoro-5-(trifluoromethyl)phenyl]methoxy]piperidin-1-yl]ethanone
SMILESCC(=O)N1CC[C@@H](OCc2cc(F)cc(C(F)(F)F)c2)[C@@H](C(c2ccccc2)c2ccccc2)C1
InChIInChI=1S/C28H27F4NO2/c1-19(34)33-13-12-26(35-18-20-14-23(28(30,31)32)16-24(29)15-20)25(17-33)27(21-8-4-2-5-9-21)22-10-6-3-7-11-22/h2-11,14-16,25-27H,12-13,17-18H2,1H3/t25-,26+/m0/s1
InChIKeyAPUBYIJQPZXYLU-IZZNHLLZSA-N
MW485.52 g/mol
LogP6.43
Rot. Bonds6

About 1-[(3S,4R)-3-benzhydryl-4-[[3-fluoro-5-(trifluoromethyl)phenyl]methoxy]piperidin-1-yl]ethanone

1-[(3S,4R)-3-benzhydryl-4-[[3-fluoro-5-(trifluoromethyl)phenyl]methoxy]piperidin-1-yl]ethanone (PubChem CID 69061936) has the molecular formula C28H27F4NO2 and a molecular weight of 485.52 g/mol. Its IUPAC name is 1-[(3S,4R)-3-benzhydryl-4-[[3-fluoro-5-(trifluoromethyl)phenyl]methoxy]piperidin-1-yl]ethanone.

Molecular Properties

Compound Name1-[(3S,4R)-3-benzhydryl-4-[[3-fluoro-5-(trifluoromethyl)phenyl]methoxy]piperidin-1-yl]ethanone
PubChem CID69061936
Molecular FormulaC28H27F4NO2
Molecular Weight485.52 g/mol
Exact Mass485.20
IUPAC Name1-[(3S,4R)-3-benzhydryl-4-[[3-fluoro-5-(trifluoromethyl)phenyl]methoxy]piperidin-1-yl]ethanone
SMILESCC(=O)N1CC[C@@H](OCc2cc(F)cc(C(F)(F)F)c2)[C@@H](C(c2ccccc2)c2ccccc2)C1
InChIInChI=1S/C28H27F4NO2/c1-19(34)33-13-12-26(35-18-20-14-23(28(30,31)32)16-24(29)15-20)25(17-33)27(21-8-4-2-5-9-21)22-10-6-3-7-11-22/h2-11,14-16,25-27H,12-13,17-18H2,1H3/t25-,26+/m0/s1
InChIKeyAPUBYIJQPZXYLU-IZZNHLLZSA-N
XLogP6.43
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500485.52
LogP ≤ 56.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 1-[(3S,4R)-3-benzhydryl-4-[[3-fluoro-5-(trifluoromethyl)phenyl]methoxy]piperidin-1-yl]ethanone with MolForge

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Related Compounds

(3R,4S)-3-benzhydryl-4-[[3-fluoro-5-(trifluoromethyl)phenyl]methoxy]-N-methylpiperidine-1-carboxamide
CID 69057166
tert-butyl (3S,4R)-3-benzhydryl-4-[[3-fluoro-5-(trifluoromethyl)phenyl]methoxy]piperidine-1-carboxylate
CID 69063838
(3S,4R)-3-benzhydryl-4-[[3-fluoro-5-(trifluoromethyl)phenyl]methoxy]-1-methylsulfonylpiperidine
CID 69057070
[(3R,4S)-3-benzhydryl-4-[[4-(trifluoromethyl)phenyl]methoxy]piperidin-1-yl]-[3,5-bis(trifluoromethyl)phenyl]methanone
CID 86606821
1-[(3R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-3-phenylpiperidin-1-yl]ethanone
CID 86606806
[3-benzhydryl-4-[[4-(trifluoromethyl)phenyl]methoxy]piperidin-1-yl]-(1,3-benzodioxol-5-yl)methanone
CID 69065664
1-[4-[(3S,4R)-4-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-3-phenylpiperidine-1-carbonyl]piperidin-1-yl]ethanone
CID 87677296
2-(4-acetylpiperazin-1-yl)-1-[(3R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-3-phenylpiperidin-1-yl]ethanone
CID 86606833
1-[(3R,4S)-3-benzhydryl-4-[[3-(trifluoromethoxy)phenyl]methoxy]piperidin-1-yl]propan-1-one
CID 69058843
2-[(3S,4R,5S,6R)-6-benzhydryl-5-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-1-azabicyclo[2.2.2]octan-3-yl]acetamide
CID 139719983
tert-butyl 4-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-3-(4-fluorophenyl)piperidine-1-carboxylate
CID 87677358
2-[4-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-3-phenylpiperidin-1-yl]acetamide
CID 87675846

Frequently Asked Questions

What is the IUPAC name of 1-[(3S,4R)-3-benzhydryl-4-[[3-fluoro-5-(trifluoromethyl)phenyl]methoxy]piperidin-1-yl]ethanone?
The IUPAC name of 1-[(3S,4R)-3-benzhydryl-4-[[3-fluoro-5-(trifluoromethyl)phenyl]methoxy]piperidin-1-yl]ethanone (CID 69061936) is 1-[(3S,4R)-3-benzhydryl-4-[[3-fluoro-5-(trifluoromethyl)phenyl]methoxy]piperidin-1-yl]ethanone.
What is the SMILES notation for 1-[(3S,4R)-3-benzhydryl-4-[[3-fluoro-5-(trifluoromethyl)phenyl]methoxy]piperidin-1-yl]ethanone?
The canonical SMILES for 1-[(3S,4R)-3-benzhydryl-4-[[3-fluoro-5-(trifluoromethyl)phenyl]methoxy]piperidin-1-yl]ethanone is CC(=O)N1CC[C@@H](OCc2cc(F)cc(C(F)(F)F)c2)[C@@H](C(c2ccccc2)c2ccccc2)C1.
What is the InChIKey of 1-[(3S,4R)-3-benzhydryl-4-[[3-fluoro-5-(trifluoromethyl)phenyl]methoxy]piperidin-1-yl]ethanone?
The InChIKey is APUBYIJQPZXYLU-IZZNHLLZSA-N. The full InChI is InChI=1S/C28H27F4NO2/c1-19(34)33-13-12-26(35-18-20-14-23(28(30,31)32)16-24(29)15-20)25(17-33)27(21-8-4-2-5-9-21)22-10-6-3-7-11-22/h2-11,14-16,25-27H,12-13,17-18H2,1H3/t25-,26+/m0/s1.
What are the key properties of 1-[(3S,4R)-3-benzhydryl-4-[[3-fluoro-5-(trifluoromethyl)phenyl]methoxy]piperidin-1-yl]ethanone?
1-[(3S,4R)-3-benzhydryl-4-[[3-fluoro-5-(trifluoromethyl)phenyl]methoxy]piperidin-1-yl]ethanone has a molecular weight of 485.52 g/mol, XLogP of 6.43, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3S,4R)-3-benzhydryl-4-[[3-fluoro-5-(trifluoromethyl)phenyl]methoxy]piperidin-1-yl]ethanone is sourced from PubChem (CID 69061936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).