(3R,4S)-3-benzhydryl-4-[[3-fluoro-5-(trifluoromethyl)phenyl]methoxy]-N-methylpiperidine-1-carboxamide

C28H28F4N2O2 — CID 69057166

IUPAC(3R,4S)-3-benzhydryl-4-[[3-fluoro-5-(trifluoromethyl)phenyl]methoxy]-N-methylpiperidine-1-carboxamide
SMILESCNC(=O)N1CC[C@H](OCc2cc(F)cc(C(F)(F)F)c2)[C@H](C(c2ccccc2)c2ccccc2)C1
InChIInChI=1S/C28H28F4N2O2/c1-33-27(35)34-13-12-25(36-18-19-14-22(28(30,31)32)16-23(29)15-19)24(17-34)26(20-8-4-2-5-9-20)21-10-6-3-7-11-21/h2-11,14-16,24-26H,12-13,17-18H2,1H3,(H,33,35)/t24-,25+/m1/s1
InChIKeyQMEOAEJSPJILGA-RPBOFIJWSA-N
MW500.54 g/mol
LogP6.22
Rot. Bonds6

About (3R,4S)-3-benzhydryl-4-[[3-fluoro-5-(trifluoromethyl)phenyl]methoxy]-N-methylpiperidine-1-carboxamide

(3R,4S)-3-benzhydryl-4-[[3-fluoro-5-(trifluoromethyl)phenyl]methoxy]-N-methylpiperidine-1-carboxamide (PubChem CID 69057166) has the molecular formula C28H28F4N2O2 and a molecular weight of 500.54 g/mol. Its IUPAC name is (3R,4S)-3-benzhydryl-4-[[3-fluoro-5-(trifluoromethyl)phenyl]methoxy]-N-methylpiperidine-1-carboxamide.

Molecular Properties

Compound Name(3R,4S)-3-benzhydryl-4-[[3-fluoro-5-(trifluoromethyl)phenyl]methoxy]-N-methylpiperidine-1-carboxamide
PubChem CID69057166
Molecular FormulaC28H28F4N2O2
Molecular Weight500.54 g/mol
Exact Mass500.21
IUPAC Name(3R,4S)-3-benzhydryl-4-[[3-fluoro-5-(trifluoromethyl)phenyl]methoxy]-N-methylpiperidine-1-carboxamide
SMILESCNC(=O)N1CC[C@H](OCc2cc(F)cc(C(F)(F)F)c2)[C@H](C(c2ccccc2)c2ccccc2)C1
InChIInChI=1S/C28H28F4N2O2/c1-33-27(35)34-13-12-25(36-18-19-14-22(28(30,31)32)16-23(29)15-19)24(17-34)26(20-8-4-2-5-9-20)21-10-6-3-7-11-21/h2-11,14-16,24-26H,12-13,17-18H2,1H3,(H,33,35)/t24-,25+/m1/s1
InChIKeyQMEOAEJSPJILGA-RPBOFIJWSA-N
XLogP6.22
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500500.54
LogP ≤ 56.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-[(3S,4R)-3-benzhydryl-4-[[3-fluoro-5-(trifluoromethyl)phenyl]methoxy]piperidin-1-yl]ethanone
CID 69061936
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
[3-benzhydryl-4-[[4-(trifluoromethyl)phenyl]methoxy]piperidin-1-yl]-(1,3-benzodioxol-5-yl)methanone
CID 69065664
1-[(3R,4S)-3-benzhydryl-4-[[3-(trifluoromethoxy)phenyl]methoxy]piperidin-1-yl]propan-1-one
CID 69058843
1-[(3R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-3-phenylpiperidin-1-yl]ethanone
CID 86606806
4-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-3-phenyl-N-propylpiperidine-1-carboxamide
CID 87676901
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
2-[4-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-3-phenylpiperidin-1-yl]acetamide
CID 87675846
tert-butyl 4-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-3-(4-fluorophenyl)piperidine-1-carboxylate
CID 87677358
1-[4-[(3S,4R)-4-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-3-phenylpiperidine-1-carbonyl]piperidin-1-yl]ethanone
CID 87677296

Frequently Asked Questions

What is the IUPAC name of (3R,4S)-3-benzhydryl-4-[[3-fluoro-5-(trifluoromethyl)phenyl]methoxy]-N-methylpiperidine-1-carboxamide?
The IUPAC name of (3R,4S)-3-benzhydryl-4-[[3-fluoro-5-(trifluoromethyl)phenyl]methoxy]-N-methylpiperidine-1-carboxamide (CID 69057166) is (3R,4S)-3-benzhydryl-4-[[3-fluoro-5-(trifluoromethyl)phenyl]methoxy]-N-methylpiperidine-1-carboxamide.
What is the SMILES notation for (3R,4S)-3-benzhydryl-4-[[3-fluoro-5-(trifluoromethyl)phenyl]methoxy]-N-methylpiperidine-1-carboxamide?
The canonical SMILES for (3R,4S)-3-benzhydryl-4-[[3-fluoro-5-(trifluoromethyl)phenyl]methoxy]-N-methylpiperidine-1-carboxamide is CNC(=O)N1CC[C@H](OCc2cc(F)cc(C(F)(F)F)c2)[C@H](C(c2ccccc2)c2ccccc2)C1.
What is the InChIKey of (3R,4S)-3-benzhydryl-4-[[3-fluoro-5-(trifluoromethyl)phenyl]methoxy]-N-methylpiperidine-1-carboxamide?
The InChIKey is QMEOAEJSPJILGA-RPBOFIJWSA-N. The full InChI is InChI=1S/C28H28F4N2O2/c1-33-27(35)34-13-12-25(36-18-19-14-22(28(30,31)32)16-23(29)15-19)24(17-34)26(20-8-4-2-5-9-20)21-10-6-3-7-11-21/h2-11,14-16,24-26H,12-13,17-18H2,1H3,(H,33,35)/t24-,25+/m1/s1.
What are the key properties of (3R,4S)-3-benzhydryl-4-[[3-fluoro-5-(trifluoromethyl)phenyl]methoxy]-N-methylpiperidine-1-carboxamide?
(3R,4S)-3-benzhydryl-4-[[3-fluoro-5-(trifluoromethyl)phenyl]methoxy]-N-methylpiperidine-1-carboxamide has a molecular weight of 500.54 g/mol, XLogP of 6.22, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S)-3-benzhydryl-4-[[3-fluoro-5-(trifluoromethyl)phenyl]methoxy]-N-methylpiperidine-1-carboxamide is sourced from PubChem (CID 69057166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).