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

C27H27F4NO3S — CID 69057070

IUPAC(3S,4R)-3-benzhydryl-4-[[3-fluoro-5-(trifluoromethyl)phenyl]methoxy]-1-methylsulfonylpiperidine
SMILESCS(=O)(=O)N1CC[C@@H](OCc2cc(F)cc(C(F)(F)F)c2)[C@@H](C(c2ccccc2)c2ccccc2)C1
InChIInChI=1S/C27H27F4NO3S/c1-36(33,34)32-13-12-25(35-18-19-14-22(27(29,30)31)16-23(28)15-19)24(17-32)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/t24-,25+/m0/s1
InChIKeyLZMKYVNTTJXEAV-LOSJGSFVSA-N
MW521.58 g/mol
LogP5.84
Rot. Bonds7

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

(3S,4R)-3-benzhydryl-4-[[3-fluoro-5-(trifluoromethyl)phenyl]methoxy]-1-methylsulfonylpiperidine (PubChem CID 69057070) has the molecular formula C27H27F4NO3S and a molecular weight of 521.58 g/mol. Its IUPAC name is (3S,4R)-3-benzhydryl-4-[[3-fluoro-5-(trifluoromethyl)phenyl]methoxy]-1-methylsulfonylpiperidine.

Molecular Properties

Compound Name(3S,4R)-3-benzhydryl-4-[[3-fluoro-5-(trifluoromethyl)phenyl]methoxy]-1-methylsulfonylpiperidine
PubChem CID69057070
Molecular FormulaC27H27F4NO3S
Molecular Weight521.58 g/mol
Exact Mass521.16
IUPAC Name(3S,4R)-3-benzhydryl-4-[[3-fluoro-5-(trifluoromethyl)phenyl]methoxy]-1-methylsulfonylpiperidine
SMILESCS(=O)(=O)N1CC[C@@H](OCc2cc(F)cc(C(F)(F)F)c2)[C@@H](C(c2ccccc2)c2ccccc2)C1
InChIInChI=1S/C27H27F4NO3S/c1-36(33,34)32-13-12-25(35-18-19-14-22(27(29,30)31)16-23(28)15-19)24(17-32)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/t24-,25+/m0/s1
InChIKeyLZMKYVNTTJXEAV-LOSJGSFVSA-N
XLogP5.84
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500521.58
LogP ≤ 55.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (3S,4R)-3-benzhydryl-4-[[3-fluoro-5-(trifluoromethyl)phenyl]methoxy]-1-methylsulfonylpiperidine?
The IUPAC name of (3S,4R)-3-benzhydryl-4-[[3-fluoro-5-(trifluoromethyl)phenyl]methoxy]-1-methylsulfonylpiperidine (CID 69057070) is (3S,4R)-3-benzhydryl-4-[[3-fluoro-5-(trifluoromethyl)phenyl]methoxy]-1-methylsulfonylpiperidine.
What is the SMILES notation for (3S,4R)-3-benzhydryl-4-[[3-fluoro-5-(trifluoromethyl)phenyl]methoxy]-1-methylsulfonylpiperidine?
The canonical SMILES for (3S,4R)-3-benzhydryl-4-[[3-fluoro-5-(trifluoromethyl)phenyl]methoxy]-1-methylsulfonylpiperidine is CS(=O)(=O)N1CC[C@@H](OCc2cc(F)cc(C(F)(F)F)c2)[C@@H](C(c2ccccc2)c2ccccc2)C1.
What is the InChIKey of (3S,4R)-3-benzhydryl-4-[[3-fluoro-5-(trifluoromethyl)phenyl]methoxy]-1-methylsulfonylpiperidine?
The InChIKey is LZMKYVNTTJXEAV-LOSJGSFVSA-N. The full InChI is InChI=1S/C27H27F4NO3S/c1-36(33,34)32-13-12-25(35-18-19-14-22(27(29,30)31)16-23(28)15-19)24(17-32)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/t24-,25+/m0/s1.
What are the key properties of (3S,4R)-3-benzhydryl-4-[[3-fluoro-5-(trifluoromethyl)phenyl]methoxy]-1-methylsulfonylpiperidine?
(3S,4R)-3-benzhydryl-4-[[3-fluoro-5-(trifluoromethyl)phenyl]methoxy]-1-methylsulfonylpiperidine has a molecular weight of 521.58 g/mol, XLogP of 5.84, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R)-3-benzhydryl-4-[[3-fluoro-5-(trifluoromethyl)phenyl]methoxy]-1-methylsulfonylpiperidine is sourced from PubChem (CID 69057070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).