(2S,3S)-3-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-2-phenylpiperidine;hydrochloride

C20H20ClF6NO — CID 11957600

IUPAC(2S,3S)-3-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-2-phenylpiperidine;hydrochloride
SMILESCl.FC(F)(F)c1cc(CO[C@H]2CCCN[C@H]2c2ccccc2)cc(C(F)(F)F)c1
InChIInChI=1S/C20H19F6NO.ClH/c21-19(22,23)15-9-13(10-16(11-15)20(24,25)26)12-28-17-7-4-8-27-18(17)14-5-2-1-3-6-14;/h1-3,5-6,9-11,17-18,27H,4,7-8,12H2;1H/t17-,18-;/m0./s1
InChIKeyDYEUTIUITGHIEO-APTPAJQOSA-N
MW439.83 g/mol
LogP6.16
Rot. Bonds4

About (2S,3S)-3-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-2-phenylpiperidine;hydrochloride

(2S,3S)-3-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-2-phenylpiperidine;hydrochloride (PubChem CID 11957600) has the molecular formula C20H20ClF6NO and a molecular weight of 439.83 g/mol. Its IUPAC name is (2S,3S)-3-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-2-phenylpiperidine;hydrochloride.

Molecular Properties

Compound Name(2S,3S)-3-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-2-phenylpiperidine;hydrochloride
PubChem CID11957600
Molecular FormulaC20H20ClF6NO
Molecular Weight439.83 g/mol
Exact Mass439.11
IUPAC Name(2S,3S)-3-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-2-phenylpiperidine;hydrochloride
SMILESCl.FC(F)(F)c1cc(CO[C@H]2CCCN[C@H]2c2ccccc2)cc(C(F)(F)F)c1
InChIInChI=1S/C20H19F6NO.ClH/c21-19(22,23)15-9-13(10-16(11-15)20(24,25)26)12-28-17-7-4-8-27-18(17)14-5-2-1-3-6-14;/h1-3,5-6,9-11,17-18,27H,4,7-8,12H2;1H/t17-,18-;/m0./s1
InChIKeyDYEUTIUITGHIEO-APTPAJQOSA-N
XLogP6.16
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500439.83
LogP ≤ 56.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (2S,3S)-3-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-2-phenylpiperidine;hydrochloride?
The IUPAC name of (2S,3S)-3-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-2-phenylpiperidine;hydrochloride (CID 11957600) is (2S,3S)-3-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-2-phenylpiperidine;hydrochloride.
What is the SMILES notation for (2S,3S)-3-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-2-phenylpiperidine;hydrochloride?
The canonical SMILES for (2S,3S)-3-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-2-phenylpiperidine;hydrochloride is Cl.FC(F)(F)c1cc(CO[C@H]2CCCN[C@H]2c2ccccc2)cc(C(F)(F)F)c1.
What is the InChIKey of (2S,3S)-3-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-2-phenylpiperidine;hydrochloride?
The InChIKey is DYEUTIUITGHIEO-APTPAJQOSA-N. The full InChI is InChI=1S/C20H19F6NO.ClH/c21-19(22,23)15-9-13(10-16(11-15)20(24,25)26)12-28-17-7-4-8-27-18(17)14-5-2-1-3-6-14;/h1-3,5-6,9-11,17-18,27H,4,7-8,12H2;1H/t17-,18-;/m0./s1.
What are the key properties of (2S,3S)-3-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-2-phenylpiperidine;hydrochloride?
(2S,3S)-3-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-2-phenylpiperidine;hydrochloride has a molecular weight of 439.83 g/mol, XLogP of 6.16, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-3-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-2-phenylpiperidine;hydrochloride is sourced from PubChem (CID 11957600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).