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

C35H28F9NO2 — CID 86606821

IUPAC[(3R,4S)-3-benzhydryl-4-[[4-(trifluoromethyl)phenyl]methoxy]piperidin-1-yl]-[3,5-bis(trifluoromethyl)phenyl]methanone
SMILESO=C(c1cc(C(F)(F)F)cc(C(F)(F)F)c1)N1CC[C@H](OCc2ccc(C(F)(F)F)cc2)[C@H](C(c2ccccc2)c2ccccc2)C1
InChIInChI=1S/C35H28F9NO2/c36-33(37,38)26-13-11-22(12-14-26)21-47-30-15-16-45(32(46)25-17-27(34(39,40)41)19-28(18-25)35(42,43)44)20-29(30)31(23-7-3-1-4-8-23)24-9-5-2-6-10-24/h1-14,17-19,29-31H,15-16,20-21H2/t29-,30+/m1/s1
InChIKeyUYALNCHADLEWFM-IHLOFXLRSA-N
MW665.60 g/mol
LogP9.62
Rot. Bonds7

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

[(3R,4S)-3-benzhydryl-4-[[4-(trifluoromethyl)phenyl]methoxy]piperidin-1-yl]-[3,5-bis(trifluoromethyl)phenyl]methanone (PubChem CID 86606821) has the molecular formula C35H28F9NO2 and a molecular weight of 665.60 g/mol. Its IUPAC name is [(3R,4S)-3-benzhydryl-4-[[4-(trifluoromethyl)phenyl]methoxy]piperidin-1-yl]-[3,5-bis(trifluoromethyl)phenyl]methanone.

Molecular Properties

Compound Name[(3R,4S)-3-benzhydryl-4-[[4-(trifluoromethyl)phenyl]methoxy]piperidin-1-yl]-[3,5-bis(trifluoromethyl)phenyl]methanone
PubChem CID86606821
Molecular FormulaC35H28F9NO2
Molecular Weight665.60 g/mol
Exact Mass665.20
IUPAC Name[(3R,4S)-3-benzhydryl-4-[[4-(trifluoromethyl)phenyl]methoxy]piperidin-1-yl]-[3,5-bis(trifluoromethyl)phenyl]methanone
SMILESO=C(c1cc(C(F)(F)F)cc(C(F)(F)F)c1)N1CC[C@H](OCc2ccc(C(F)(F)F)cc2)[C@H](C(c2ccccc2)c2ccccc2)C1
InChIInChI=1S/C35H28F9NO2/c36-33(37,38)26-13-11-22(12-14-26)21-47-30-15-16-45(32(46)25-17-27(34(39,40)41)19-28(18-25)35(42,43)44)20-29(30)31(23-7-3-1-4-8-23)24-9-5-2-6-10-24/h1-14,17-19,29-31H,15-16,20-21H2/t29-,30+/m1/s1
InChIKeyUYALNCHADLEWFM-IHLOFXLRSA-N
XLogP9.62
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500665.60
LogP ≤ 59.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

[3-benzhydryl-4-[[4-(trifluoromethyl)phenyl]methoxy]piperidin-1-yl]-(1,3-benzodioxol-5-yl)methanone
CID 69065664
1-[(3S,4R)-3-benzhydryl-4-[[3-fluoro-5-(trifluoromethyl)phenyl]methoxy]piperidin-1-yl]ethanone
CID 69061936
(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
1-[(3R,4S)-3-benzhydryl-4-[[3-(trifluoromethoxy)phenyl]methoxy]piperidin-1-yl]propan-1-one
CID 69058843
(3S,4R)-3-benzhydryl-4-[[3-fluoro-5-(trifluoromethyl)phenyl]methoxy]-1-methylsulfonylpiperidine
CID 69057070
[(3R)-3-[[(2R,3R,4R,5S)-2-methyl-3,4,5-tris(phenylmethoxy)piperidin-1-yl]methyl]pyrrolidin-1-yl]-[4-(trifluoromethyl)phenyl]methanone
CID 155721033
[3,5-bis(trifluoromethyl)phenyl]-(4-phenylpiperidin-1-yl)methanone
CID 44765726
1-[(3R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-3-phenylpiperidin-1-yl]ethanone
CID 86606806
[(3R,4S)-3-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-4-(2-methylphenyl)piperidin-1-yl]-pyridin-4-ylmethanone
CID 87788292
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
(4-chlorophenyl)-[3-[[4-(trifluoromethyl)phenyl]methoxy]piperidin-1-yl]methanone
CID 46028668

Frequently Asked Questions

What is the IUPAC name of [(3R,4S)-3-benzhydryl-4-[[4-(trifluoromethyl)phenyl]methoxy]piperidin-1-yl]-[3,5-bis(trifluoromethyl)phenyl]methanone?
The IUPAC name of [(3R,4S)-3-benzhydryl-4-[[4-(trifluoromethyl)phenyl]methoxy]piperidin-1-yl]-[3,5-bis(trifluoromethyl)phenyl]methanone (CID 86606821) is [(3R,4S)-3-benzhydryl-4-[[4-(trifluoromethyl)phenyl]methoxy]piperidin-1-yl]-[3,5-bis(trifluoromethyl)phenyl]methanone.
What is the SMILES notation for [(3R,4S)-3-benzhydryl-4-[[4-(trifluoromethyl)phenyl]methoxy]piperidin-1-yl]-[3,5-bis(trifluoromethyl)phenyl]methanone?
The canonical SMILES for [(3R,4S)-3-benzhydryl-4-[[4-(trifluoromethyl)phenyl]methoxy]piperidin-1-yl]-[3,5-bis(trifluoromethyl)phenyl]methanone is O=C(c1cc(C(F)(F)F)cc(C(F)(F)F)c1)N1CC[C@H](OCc2ccc(C(F)(F)F)cc2)[C@H](C(c2ccccc2)c2ccccc2)C1.
What is the InChIKey of [(3R,4S)-3-benzhydryl-4-[[4-(trifluoromethyl)phenyl]methoxy]piperidin-1-yl]-[3,5-bis(trifluoromethyl)phenyl]methanone?
The InChIKey is UYALNCHADLEWFM-IHLOFXLRSA-N. The full InChI is InChI=1S/C35H28F9NO2/c36-33(37,38)26-13-11-22(12-14-26)21-47-30-15-16-45(32(46)25-17-27(34(39,40)41)19-28(18-25)35(42,43)44)20-29(30)31(23-7-3-1-4-8-23)24-9-5-2-6-10-24/h1-14,17-19,29-31H,15-16,20-21H2/t29-,30+/m1/s1.
What are the key properties of [(3R,4S)-3-benzhydryl-4-[[4-(trifluoromethyl)phenyl]methoxy]piperidin-1-yl]-[3,5-bis(trifluoromethyl)phenyl]methanone?
[(3R,4S)-3-benzhydryl-4-[[4-(trifluoromethyl)phenyl]methoxy]piperidin-1-yl]-[3,5-bis(trifluoromethyl)phenyl]methanone has a molecular weight of 665.60 g/mol, XLogP of 9.62, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,4S)-3-benzhydryl-4-[[4-(trifluoromethyl)phenyl]methoxy]piperidin-1-yl]-[3,5-bis(trifluoromethyl)phenyl]methanone is sourced from PubChem (CID 86606821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).