(3S,4R)-3-[[3,5-bis(trifluoromethyl)phenyl]methoxymethyl]-4-phenylpiperidine

C21H21F6NO — CID 52917329

IUPAC(3S,4R)-3-[[3,5-bis(trifluoromethyl)phenyl]methoxymethyl]-4-phenylpiperidine
SMILESFC(F)(F)c1cc(COC[C@@H]2CNCC[C@H]2c2ccccc2)cc(C(F)(F)F)c1
InChIInChI=1S/C21H21F6NO/c22-20(23,24)17-8-14(9-18(10-17)21(25,26)27)12-29-13-16-11-28-7-6-19(16)15-4-2-1-3-5-15/h1-5,8-10,16,19,28H,6-7,11-13H2/t16-,19-/m0/s1
InChIKeyHYQFRGLLMHVXFR-LPHOPBHVSA-N
MW417.39 g/mol
LogP5.63
Rot. Bonds5

About (3S,4R)-3-[[3,5-bis(trifluoromethyl)phenyl]methoxymethyl]-4-phenylpiperidine

(3S,4R)-3-[[3,5-bis(trifluoromethyl)phenyl]methoxymethyl]-4-phenylpiperidine (PubChem CID 52917329) has the molecular formula C21H21F6NO and a molecular weight of 417.39 g/mol. Its IUPAC name is (3S,4R)-3-[[3,5-bis(trifluoromethyl)phenyl]methoxymethyl]-4-phenylpiperidine.

Molecular Properties

Compound Name(3S,4R)-3-[[3,5-bis(trifluoromethyl)phenyl]methoxymethyl]-4-phenylpiperidine
PubChem CID52917329
Molecular FormulaC21H21F6NO
Molecular Weight417.39 g/mol
Exact Mass417.15
IUPAC Name(3S,4R)-3-[[3,5-bis(trifluoromethyl)phenyl]methoxymethyl]-4-phenylpiperidine
SMILESFC(F)(F)c1cc(COC[C@@H]2CNCC[C@H]2c2ccccc2)cc(C(F)(F)F)c1
InChIInChI=1S/C21H21F6NO/c22-20(23,24)17-8-14(9-18(10-17)21(25,26)27)12-29-13-16-11-28-7-6-19(16)15-4-2-1-3-5-15/h1-5,8-10,16,19,28H,6-7,11-13H2/t16-,19-/m0/s1
InChIKeyHYQFRGLLMHVXFR-LPHOPBHVSA-N
XLogP5.63
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500417.39
LogP ≤ 55.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (3S,4R)-3-[[3,5-bis(trifluoromethyl)phenyl]methoxymethyl]-4-phenylpiperidine?
The IUPAC name of (3S,4R)-3-[[3,5-bis(trifluoromethyl)phenyl]methoxymethyl]-4-phenylpiperidine (CID 52917329) is (3S,4R)-3-[[3,5-bis(trifluoromethyl)phenyl]methoxymethyl]-4-phenylpiperidine.
What is the SMILES notation for (3S,4R)-3-[[3,5-bis(trifluoromethyl)phenyl]methoxymethyl]-4-phenylpiperidine?
The canonical SMILES for (3S,4R)-3-[[3,5-bis(trifluoromethyl)phenyl]methoxymethyl]-4-phenylpiperidine is FC(F)(F)c1cc(COC[C@@H]2CNCC[C@H]2c2ccccc2)cc(C(F)(F)F)c1.
What is the InChIKey of (3S,4R)-3-[[3,5-bis(trifluoromethyl)phenyl]methoxymethyl]-4-phenylpiperidine?
The InChIKey is HYQFRGLLMHVXFR-LPHOPBHVSA-N. The full InChI is InChI=1S/C21H21F6NO/c22-20(23,24)17-8-14(9-18(10-17)21(25,26)27)12-29-13-16-11-28-7-6-19(16)15-4-2-1-3-5-15/h1-5,8-10,16,19,28H,6-7,11-13H2/t16-,19-/m0/s1.
What are the key properties of (3S,4R)-3-[[3,5-bis(trifluoromethyl)phenyl]methoxymethyl]-4-phenylpiperidine?
(3S,4R)-3-[[3,5-bis(trifluoromethyl)phenyl]methoxymethyl]-4-phenylpiperidine has a molecular weight of 417.39 g/mol, XLogP of 5.63, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R)-3-[[3,5-bis(trifluoromethyl)phenyl]methoxymethyl]-4-phenylpiperidine is sourced from PubChem (CID 52917329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).