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

C22H23F6NO — CID 11712457

IUPAC(2S)-2-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-2-phenylpiperidine
SMILESC[C@@H](OC[C@@]1(c2ccccc2)CCCCN1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C22H23F6NO/c1-15(16-11-18(21(23,24)25)13-19(12-16)22(26,27)28)30-14-20(9-5-6-10-29-20)17-7-3-2-4-8-17/h2-4,7-8,11-13,15,29H,5-6,9-10,14H2,1H3/t15-,20-/m1/s1
InChIKeyQMCSRVRYDUVHNB-FOIQADDNSA-N
MW431.42 g/mol
LogP6.47
Rot. Bonds5

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

(2S)-2-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-2-phenylpiperidine (PubChem CID 11712457) has the molecular formula C22H23F6NO and a molecular weight of 431.42 g/mol. Its IUPAC name is (2S)-2-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-2-phenylpiperidine.

Molecular Properties

Compound Name(2S)-2-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-2-phenylpiperidine
PubChem CID11712457
Molecular FormulaC22H23F6NO
Molecular Weight431.42 g/mol
Exact Mass431.17
IUPAC Name(2S)-2-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-2-phenylpiperidine
SMILESC[C@@H](OC[C@@]1(c2ccccc2)CCCCN1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C22H23F6NO/c1-15(16-11-18(21(23,24)25)13-19(12-16)22(26,27)28)30-14-20(9-5-6-10-29-20)17-7-3-2-4-8-17/h2-4,7-8,11-13,15,29H,5-6,9-10,14H2,1H3/t15-,20-/m1/s1
InChIKeyQMCSRVRYDUVHNB-FOIQADDNSA-N
XLogP6.47
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500431.42
LogP ≤ 56.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-2-phenylpiperidine?
The IUPAC name of (2S)-2-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-2-phenylpiperidine (CID 11712457) is (2S)-2-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-2-phenylpiperidine.
What is the SMILES notation for (2S)-2-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-2-phenylpiperidine?
The canonical SMILES for (2S)-2-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-2-phenylpiperidine is C[C@@H](OC[C@@]1(c2ccccc2)CCCCN1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1.
What is the InChIKey of (2S)-2-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-2-phenylpiperidine?
The InChIKey is QMCSRVRYDUVHNB-FOIQADDNSA-N. The full InChI is InChI=1S/C22H23F6NO/c1-15(16-11-18(21(23,24)25)13-19(12-16)22(26,27)28)30-14-20(9-5-6-10-29-20)17-7-3-2-4-8-17/h2-4,7-8,11-13,15,29H,5-6,9-10,14H2,1H3/t15-,20-/m1/s1.
What are the key properties of (2S)-2-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-2-phenylpiperidine?
(2S)-2-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-2-phenylpiperidine has a molecular weight of 431.42 g/mol, XLogP of 6.47, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-2-phenylpiperidine is sourced from PubChem (CID 11712457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).