2-(dibutylamino)-1-[2-[4-(trifluoromethyl)phenyl]-6-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]-4-pyridinyl]ethanol

C31H34F6N2O — CID 90669376

IUPAC2-(dibutylamino)-1-[2-[4-(trifluoromethyl)phenyl]-6-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]-4-pyridinyl]ethanol
SMILESCCCCN(CCCC)CC(O)c1cc(/C=C/c2ccc(C(F)(F)F)cc2)nc(-c2ccc(C(F)(F)F)cc2)c1
InChIInChI=1S/C31H34F6N2O/c1-3-5-17-39(18-6-4-2)21-29(40)24-19-27(16-9-22-7-12-25(13-8-22)30(32,33)34)38-28(20-24)23-10-14-26(15-11-23)31(35,36)37/h7-16,19-20,29,40H,3-6,17-18,21H2,1-2H3/b16-9+
InChIKeyDXZBXFXATCWMIK-CXUHLZMHSA-N
MW564.61 g/mol
LogP8.89
Rot. Bonds12

About 2-(dibutylamino)-1-[2-[4-(trifluoromethyl)phenyl]-6-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]-4-pyridinyl]ethanol

2-(dibutylamino)-1-[2-[4-(trifluoromethyl)phenyl]-6-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]-4-pyridinyl]ethanol (PubChem CID 90669376) has the molecular formula C31H34F6N2O and a molecular weight of 564.61 g/mol. Its IUPAC name is 2-(dibutylamino)-1-[2-[4-(trifluoromethyl)phenyl]-6-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]-4-pyridinyl]ethanol.

Molecular Properties

Compound Name2-(dibutylamino)-1-[2-[4-(trifluoromethyl)phenyl]-6-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]-4-pyridinyl]ethanol
PubChem CID90669376
Molecular FormulaC31H34F6N2O
Molecular Weight564.61 g/mol
Exact Mass564.26
IUPAC Name2-(dibutylamino)-1-[2-[4-(trifluoromethyl)phenyl]-6-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]-4-pyridinyl]ethanol
SMILESCCCCN(CCCC)CC(O)c1cc(/C=C/c2ccc(C(F)(F)F)cc2)nc(-c2ccc(C(F)(F)F)cc2)c1
InChIInChI=1S/C31H34F6N2O/c1-3-5-17-39(18-6-4-2)21-29(40)24-19-27(16-9-22-7-12-25(13-8-22)30(32,33)34)38-28(20-24)23-10-14-26(15-11-23)31(35,36)37/h7-16,19-20,29,40H,3-6,17-18,21H2,1-2H3/b16-9+
InChIKeyDXZBXFXATCWMIK-CXUHLZMHSA-N
XLogP8.89
TPSA36.36 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500564.61
LogP ≤ 58.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 2-(dibutylamino)-1-[2-[4-(trifluoromethyl)phenyl]-6-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]-4-pyridinyl]ethanol with MolForge

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Related Compounds

1-[2,8-Bis(trifluoromethyl)-4-quinolyl]-2-(propylamino)ethanol
CID 432290
(3-Methyl-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridin-2-yl)-p-tolyl-methanol
CID 9882188
Enpiroline
CID 3033333
Piperidin-2-yl-[2-(trifluoromethyl)-6-[4-(trifluoromethyl)phenyl]pyridin-4-yl]methanol
CID 328144
1-[2,8-Bis(trifluoromethyl)-4-quinolyl]-2-(dipropylamino)ethanol
CID 432292
1-[2,8-Bis(trifluoromethyl)quinolin-4-yl]-2-(propan-2-ylamino)ethanol
CID 46232358
1-[2,8-Bis(trifluoromethyl)quinolin-4-yl]-2-(butylamino)ethanol
CID 46232872
1-[2,8-Bis(trifluoromethyl)quinolin-4-yl]-2-(2-phenylethylamino)ethanol
CID 46233016
1-[2,8-Bis(trifluoromethyl)quinolin-4-yl]-2-(cyclohexylamino)ethanol
CID 49838067
5-(4-(hydroxy(phenyl)methyl)phenyl)-1-methyl-1H-pyrrole-2-carbonitrile
CID 49862416
1-[2,8-Bis(trifluoromethyl)quinolin-4-yl]-2-[2-(dimethylamino)ethylamino]ethanol
CID 54578090
1-[2,8-Bis(trifluoromethyl)quinolin-4-yl]-2-[di(propan-2-yl)amino]ethanol
CID 91559335

Frequently Asked Questions

What is the IUPAC name of 2-(dibutylamino)-1-[2-[4-(trifluoromethyl)phenyl]-6-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]-4-pyridinyl]ethanol?
The IUPAC name of 2-(dibutylamino)-1-[2-[4-(trifluoromethyl)phenyl]-6-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]-4-pyridinyl]ethanol (CID 90669376) is 2-(dibutylamino)-1-[2-[4-(trifluoromethyl)phenyl]-6-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]-4-pyridinyl]ethanol.
What is the SMILES notation for 2-(dibutylamino)-1-[2-[4-(trifluoromethyl)phenyl]-6-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]-4-pyridinyl]ethanol?
The canonical SMILES for 2-(dibutylamino)-1-[2-[4-(trifluoromethyl)phenyl]-6-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]-4-pyridinyl]ethanol is CCCCN(CCCC)CC(O)c1cc(/C=C/c2ccc(C(F)(F)F)cc2)nc(-c2ccc(C(F)(F)F)cc2)c1.
What is the InChIKey of 2-(dibutylamino)-1-[2-[4-(trifluoromethyl)phenyl]-6-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]-4-pyridinyl]ethanol?
The InChIKey is DXZBXFXATCWMIK-CXUHLZMHSA-N. The full InChI is InChI=1S/C31H34F6N2O/c1-3-5-17-39(18-6-4-2)21-29(40)24-19-27(16-9-22-7-12-25(13-8-22)30(32,33)34)38-28(20-24)23-10-14-26(15-11-23)31(35,36)37/h7-16,19-20,29,40H,3-6,17-18,21H2,1-2H3/b16-9+.
What are the key properties of 2-(dibutylamino)-1-[2-[4-(trifluoromethyl)phenyl]-6-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]-4-pyridinyl]ethanol?
2-(dibutylamino)-1-[2-[4-(trifluoromethyl)phenyl]-6-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]-4-pyridinyl]ethanol has a molecular weight of 564.61 g/mol, XLogP of 8.89, 12 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(dibutylamino)-1-[2-[4-(trifluoromethyl)phenyl]-6-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]-4-pyridinyl]ethanol is sourced from PubChem (CID 90669376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).