(2S,3S)-3-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-2-phenylpiperidine

C21H21F6NO — CID 10477054

IUPAC(2S,3S)-3-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-2-phenylpiperidine
SMILESC[C@@H](O[C@H]1CCCNC1c1ccccc1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C21H21F6NO/c1-13(15-10-16(20(22,23)24)12-17(11-15)21(25,26)27)29-18-8-5-9-28-19(18)14-6-3-2-4-7-14/h2-4,6-7,10-13,18-19,28H,5,8-9H2,1H3/t13-,18+,19?/m1/s1
InChIKeyAXRHJNPWSRJZKN-OJBAKJFDSA-N
MW417.39 g/mol
LogP6.30
Rot. Bonds4

About (2S,3S)-3-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-2-phenylpiperidine

(2S,3S)-3-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-2-phenylpiperidine (PubChem CID 10477054) has the molecular formula C21H21F6NO and a molecular weight of 417.39 g/mol. Its IUPAC name is (2S,3S)-3-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-2-phenylpiperidine.

Molecular Properties

Compound Name(2S,3S)-3-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-2-phenylpiperidine
PubChem CID10477054
Molecular FormulaC21H21F6NO
Molecular Weight417.39 g/mol
Exact Mass417.15
IUPAC Name(2S,3S)-3-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-2-phenylpiperidine
SMILESC[C@@H](O[C@H]1CCCNC1c1ccccc1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C21H21F6NO/c1-13(15-10-16(20(22,23)24)12-17(11-15)21(25,26)27)29-18-8-5-9-28-19(18)14-6-3-2-4-7-14/h2-4,6-7,10-13,18-19,28H,5,8-9H2,1H3/t13-,18+,19?/m1/s1
InChIKeyAXRHJNPWSRJZKN-OJBAKJFDSA-N
XLogP6.30
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500417.39
LogP ≤ 56.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (2S,3S)-3-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-2-phenylpiperidine?
The IUPAC name of (2S,3S)-3-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-2-phenylpiperidine (CID 10477054) is (2S,3S)-3-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-2-phenylpiperidine.
What is the SMILES notation for (2S,3S)-3-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-2-phenylpiperidine?
The canonical SMILES for (2S,3S)-3-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-2-phenylpiperidine is C[C@@H](O[C@H]1CCCNC1c1ccccc1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1.
What is the InChIKey of (2S,3S)-3-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-2-phenylpiperidine?
The InChIKey is AXRHJNPWSRJZKN-OJBAKJFDSA-N. The full InChI is InChI=1S/C21H21F6NO/c1-13(15-10-16(20(22,23)24)12-17(11-15)21(25,26)27)29-18-8-5-9-28-19(18)14-6-3-2-4-7-14/h2-4,6-7,10-13,18-19,28H,5,8-9H2,1H3/t13-,18+,19?/m1/s1.
What are the key properties of (2S,3S)-3-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-2-phenylpiperidine?
(2S,3S)-3-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-2-phenylpiperidine has a molecular weight of 417.39 g/mol, XLogP of 6.30, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-3-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-2-phenylpiperidine is sourced from PubChem (CID 10477054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).