(2S,3S)-3-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-2-phenyl-1-prop-2-enylpiperidine

C23H23F6NO — CID 42632467

IUPAC(2S,3S)-3-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-2-phenyl-1-prop-2-enylpiperidine
SMILESC=CCN1CCC[C@H](OCc2cc(C(F)(F)F)cc(C(F)(F)F)c2)C1c1ccccc1
InChIInChI=1S/C23H23F6NO/c1-2-10-30-11-6-9-20(21(30)17-7-4-3-5-8-17)31-15-16-12-18(22(24,25)26)14-19(13-16)23(27,28)29/h2-5,7-8,12-14,20-21H,1,6,9-11,15H2/t20-,21?/m0/s1
InChIKeyUIXVNAKUCCOCBX-BGERDNNASA-N
MW443.43 g/mol
LogP6.63
Rot. Bonds6

About (2S,3S)-3-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-2-phenyl-1-prop-2-enylpiperidine

(2S,3S)-3-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-2-phenyl-1-prop-2-enylpiperidine (PubChem CID 42632467) has the molecular formula C23H23F6NO and a molecular weight of 443.43 g/mol. Its IUPAC name is (2S,3S)-3-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-2-phenyl-1-prop-2-enylpiperidine.

Molecular Properties

Compound Name(2S,3S)-3-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-2-phenyl-1-prop-2-enylpiperidine
PubChem CID42632467
Molecular FormulaC23H23F6NO
Molecular Weight443.43 g/mol
Exact Mass443.17
IUPAC Name(2S,3S)-3-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-2-phenyl-1-prop-2-enylpiperidine
SMILESC=CCN1CCC[C@H](OCc2cc(C(F)(F)F)cc(C(F)(F)F)c2)C1c1ccccc1
InChIInChI=1S/C23H23F6NO/c1-2-10-30-11-6-9-20(21(30)17-7-4-3-5-8-17)31-15-16-12-18(22(24,25)26)14-19(13-16)23(27,28)29/h2-5,7-8,12-14,20-21H,1,6,9-11,15H2/t20-,21?/m0/s1
InChIKeyUIXVNAKUCCOCBX-BGERDNNASA-N
XLogP6.63
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500443.43
LogP ≤ 56.63
H-Bond Donors ≤ 50
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
Oxaflozane
CID 432824
2-[3-(3,5-Bis-trifluoromethyl-benzyloxy)-2-phenyl-piperidin-1-yl]-acetamide
CID 9890435
L-733,060 hydrochloride
CID 11957600
2-Benzhydryl-3-(3,5-bis-trifluoromethyl-benzyloxy)-1-aza-bicyclo[2.2.2]octane
CID 9892852
(R)-3-((1-(3,5-bis(trifluoromethyl)phenyl)ethoxy)methyl)-N-benzyl-3-phenylcyclobutanamine
CID 10128366
4-(3,5-Bis-trifluoromethyl-benzyloxymethyl)-1-methyl-4-phenyl-piperidine
CID 10502796
(2R,3S)-2-Benzhydryl-3-(3,5-bis-trifluoromethyl-benzyloxy)-1-aza-bicyclo[2.2.2]octane
CID 10553959
(S)-2-(((R)-1-(3,5-bis(trifluoromethyl)phenyl)ethoxy)methyl)-2-phenylpiperidine
CID 11712457
1-{2-[Bis(4-fluorophenyl)methoxy]ethyl}-4-(2-phenylethyl)piperazine
CID 12634880
1-{2-[bis(4-fluorophenyl)methoxy]ethyl}-4-[(2S)-1-fluoro-3-phenylpropan-2-yl]piperazine
CID 24825335
1-{2-[bis(4-fluorophenyl)methoxy]ethyl}-4-[(2R)-1-fluoro-3-phenylpropan-2-yl]piperazine
CID 24825336

Frequently Asked Questions

What is the IUPAC name of (2S,3S)-3-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-2-phenyl-1-prop-2-enylpiperidine?
The IUPAC name of (2S,3S)-3-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-2-phenyl-1-prop-2-enylpiperidine (CID 42632467) is (2S,3S)-3-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-2-phenyl-1-prop-2-enylpiperidine.
What is the SMILES notation for (2S,3S)-3-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-2-phenyl-1-prop-2-enylpiperidine?
The canonical SMILES for (2S,3S)-3-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-2-phenyl-1-prop-2-enylpiperidine is C=CCN1CCC[C@H](OCc2cc(C(F)(F)F)cc(C(F)(F)F)c2)C1c1ccccc1.
What is the InChIKey of (2S,3S)-3-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-2-phenyl-1-prop-2-enylpiperidine?
The InChIKey is UIXVNAKUCCOCBX-BGERDNNASA-N. The full InChI is InChI=1S/C23H23F6NO/c1-2-10-30-11-6-9-20(21(30)17-7-4-3-5-8-17)31-15-16-12-18(22(24,25)26)14-19(13-16)23(27,28)29/h2-5,7-8,12-14,20-21H,1,6,9-11,15H2/t20-,21?/m0/s1.
What are the key properties of (2S,3S)-3-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-2-phenyl-1-prop-2-enylpiperidine?
(2S,3S)-3-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-2-phenyl-1-prop-2-enylpiperidine has a molecular weight of 443.43 g/mol, XLogP of 6.63, 6 rotatable bonds, 0 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-phenyl-1-prop-2-enylpiperidine is sourced from PubChem (CID 42632467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).