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

C23H26F3NO — CID 129286826

IUPAC(2S)-5-methylidene-2-[[(1R)-1-[3-methyl-5-(trifluoromethyl)phenyl]ethoxy]methyl]-2-phenylpiperidine
SMILESC=C1CC[C@@](CO[C@H](C)c2cc(C)cc(C(F)(F)F)c2)(c2ccccc2)NC1
InChIInChI=1S/C23H26F3NO/c1-16-9-10-22(27-14-16,20-7-5-4-6-8-20)15-28-18(3)19-11-17(2)12-21(13-19)23(24,25)26/h4-8,11-13,18,27H,1,9-10,14-15H2,2-3H3/t18-,22-/m1/s1
InChIKeyFJCBJFMPTAQSKX-XMSQKQJNSA-N
MW389.46 g/mol
LogP5.93
Rot. Bonds5

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

(2S)-5-methylidene-2-[[(1R)-1-[3-methyl-5-(trifluoromethyl)phenyl]ethoxy]methyl]-2-phenylpiperidine (PubChem CID 129286826) has the molecular formula C23H26F3NO and a molecular weight of 389.46 g/mol. Its IUPAC name is (2S)-5-methylidene-2-[[(1R)-1-[3-methyl-5-(trifluoromethyl)phenyl]ethoxy]methyl]-2-phenylpiperidine.

Molecular Properties

Compound Name(2S)-5-methylidene-2-[[(1R)-1-[3-methyl-5-(trifluoromethyl)phenyl]ethoxy]methyl]-2-phenylpiperidine
PubChem CID129286826
Molecular FormulaC23H26F3NO
Molecular Weight389.46 g/mol
Exact Mass389.20
IUPAC Name(2S)-5-methylidene-2-[[(1R)-1-[3-methyl-5-(trifluoromethyl)phenyl]ethoxy]methyl]-2-phenylpiperidine
SMILESC=C1CC[C@@](CO[C@H](C)c2cc(C)cc(C(F)(F)F)c2)(c2ccccc2)NC1
InChIInChI=1S/C23H26F3NO/c1-16-9-10-22(27-14-16,20-7-5-4-6-8-20)15-28-18(3)19-11-17(2)12-21(13-19)23(24,25)26/h4-8,11-13,18,27H,1,9-10,14-15H2,2-3H3/t18-,22-/m1/s1
InChIKeyFJCBJFMPTAQSKX-XMSQKQJNSA-N
XLogP5.93
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500389.46
LogP ≤ 55.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

(2S,3S)-3-((3,5-Bis(trifluoromethyl)phenyl)methoxy)-2-phenylpiperidine
CID 132846
Flumexadol
CID 65774
Oxaflozane
CID 432824
L-733,060 hydrochloride
CID 11957600
2-[3-(3,5-Bis-trifluoromethyl-benzyloxy)-2-phenyl-piperidin-1-yl]-acetamide
CID 9890435
2-(Benzylamino)-1-[3-(trifluoromethyl)phenyl]ethan-1-ol
CID 23647917
2-{[(2-Methylphenyl)methyl]amino}-1-[3-(trifluoromethyl)phenyl]ethan-1-ol
CID 23647918
4-(3,5-Bis-trifluoromethyl-benzyloxymethyl)-4-phenyl-piperidine
CID 10047566
1-((3S,6S)-6-(((R)-1-(3,5-bis(trifluoromethyl)phenyl)ethoxy)methyl)-6-phenylpiperidin-3-yl)urea
CID 10128131
(R)-3-((1-(3,5-bis(trifluoromethyl)phenyl)ethoxy)methyl)-N-benzyl-3-phenylcyclobutanamine
CID 10128366
N-((3S,6S)-6-(((R)-1-(3,5-bis(trifluoromethyl)phenyl)ethoxy)methyl)-6-phenylpiperidin-3-yl)propionamide
CID 10152358
(3S,6S)-6-(((R)-1-(3,5-bis(trifluoromethyl)phenyl)ethoxy)methyl)-6-phenylpiperidine-3-carboxamide
CID 10217361

Frequently Asked Questions

What is the IUPAC name of (2S)-5-methylidene-2-[[(1R)-1-[3-methyl-5-(trifluoromethyl)phenyl]ethoxy]methyl]-2-phenylpiperidine?
The IUPAC name of (2S)-5-methylidene-2-[[(1R)-1-[3-methyl-5-(trifluoromethyl)phenyl]ethoxy]methyl]-2-phenylpiperidine (CID 129286826) is (2S)-5-methylidene-2-[[(1R)-1-[3-methyl-5-(trifluoromethyl)phenyl]ethoxy]methyl]-2-phenylpiperidine.
What is the SMILES notation for (2S)-5-methylidene-2-[[(1R)-1-[3-methyl-5-(trifluoromethyl)phenyl]ethoxy]methyl]-2-phenylpiperidine?
The canonical SMILES for (2S)-5-methylidene-2-[[(1R)-1-[3-methyl-5-(trifluoromethyl)phenyl]ethoxy]methyl]-2-phenylpiperidine is C=C1CC[C@@](CO[C@H](C)c2cc(C)cc(C(F)(F)F)c2)(c2ccccc2)NC1.
What is the InChIKey of (2S)-5-methylidene-2-[[(1R)-1-[3-methyl-5-(trifluoromethyl)phenyl]ethoxy]methyl]-2-phenylpiperidine?
The InChIKey is FJCBJFMPTAQSKX-XMSQKQJNSA-N. The full InChI is InChI=1S/C23H26F3NO/c1-16-9-10-22(27-14-16,20-7-5-4-6-8-20)15-28-18(3)19-11-17(2)12-21(13-19)23(24,25)26/h4-8,11-13,18,27H,1,9-10,14-15H2,2-3H3/t18-,22-/m1/s1.
What are the key properties of (2S)-5-methylidene-2-[[(1R)-1-[3-methyl-5-(trifluoromethyl)phenyl]ethoxy]methyl]-2-phenylpiperidine?
(2S)-5-methylidene-2-[[(1R)-1-[3-methyl-5-(trifluoromethyl)phenyl]ethoxy]methyl]-2-phenylpiperidine has a molecular weight of 389.46 g/mol, XLogP of 5.93, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-5-methylidene-2-[[(1R)-1-[3-methyl-5-(trifluoromethyl)phenyl]ethoxy]methyl]-2-phenylpiperidine is sourced from PubChem (CID 129286826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).