1-[2,6-bis[4-(trifluoromethyl)phenyl]-4-pyridinyl]-2-(dipentylamino)ethanol

C31H36F6N2O — CID 90669314

IUPAC1-[2,6-bis[4-(trifluoromethyl)phenyl]-4-pyridinyl]-2-(dipentylamino)ethanol
SMILESCCCCCN(CCCCC)CC(O)c1cc(-c2ccc(C(F)(F)F)cc2)nc(-c2ccc(C(F)(F)F)cc2)c1
InChIInChI=1S/C31H36F6N2O/c1-3-5-7-17-39(18-8-6-4-2)21-29(40)24-19-27(22-9-13-25(14-10-22)30(32,33)34)38-28(20-24)23-11-15-26(16-12-23)31(35,36)37/h9-16,19-20,29,40H,3-8,17-18,21H2,1-2H3
InChIKeyMPHJMDVXKLISDX-UHFFFAOYSA-N
MW566.63 g/mol
LogP9.17
Rot. Bonds13

About 1-[2,6-bis[4-(trifluoromethyl)phenyl]-4-pyridinyl]-2-(dipentylamino)ethanol

1-[2,6-bis[4-(trifluoromethyl)phenyl]-4-pyridinyl]-2-(dipentylamino)ethanol (PubChem CID 90669314) has the molecular formula C31H36F6N2O and a molecular weight of 566.63 g/mol. Its IUPAC name is 1-[2,6-bis[4-(trifluoromethyl)phenyl]-4-pyridinyl]-2-(dipentylamino)ethanol.

Molecular Properties

Compound Name1-[2,6-bis[4-(trifluoromethyl)phenyl]-4-pyridinyl]-2-(dipentylamino)ethanol
PubChem CID90669314
Molecular FormulaC31H36F6N2O
Molecular Weight566.63 g/mol
Exact Mass566.27
IUPAC Name1-[2,6-bis[4-(trifluoromethyl)phenyl]-4-pyridinyl]-2-(dipentylamino)ethanol
SMILESCCCCCN(CCCCC)CC(O)c1cc(-c2ccc(C(F)(F)F)cc2)nc(-c2ccc(C(F)(F)F)cc2)c1
InChIInChI=1S/C31H36F6N2O/c1-3-5-7-17-39(18-8-6-4-2)21-29(40)24-19-27(22-9-13-25(14-10-22)30(32,33)34)38-28(20-24)23-11-15-26(16-12-23)31(35,36)37/h9-16,19-20,29,40H,3-8,17-18,21H2,1-2H3
InChIKeyMPHJMDVXKLISDX-UHFFFAOYSA-N
XLogP9.17
TPSA36.36 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds13
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500566.63
LogP ≤ 59.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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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 1-[2,6-bis[4-(trifluoromethyl)phenyl]-4-pyridinyl]-2-(dipentylamino)ethanol?
The IUPAC name of 1-[2,6-bis[4-(trifluoromethyl)phenyl]-4-pyridinyl]-2-(dipentylamino)ethanol (CID 90669314) is 1-[2,6-bis[4-(trifluoromethyl)phenyl]-4-pyridinyl]-2-(dipentylamino)ethanol.
What is the SMILES notation for 1-[2,6-bis[4-(trifluoromethyl)phenyl]-4-pyridinyl]-2-(dipentylamino)ethanol?
The canonical SMILES for 1-[2,6-bis[4-(trifluoromethyl)phenyl]-4-pyridinyl]-2-(dipentylamino)ethanol is CCCCCN(CCCCC)CC(O)c1cc(-c2ccc(C(F)(F)F)cc2)nc(-c2ccc(C(F)(F)F)cc2)c1.
What is the InChIKey of 1-[2,6-bis[4-(trifluoromethyl)phenyl]-4-pyridinyl]-2-(dipentylamino)ethanol?
The InChIKey is MPHJMDVXKLISDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H36F6N2O/c1-3-5-7-17-39(18-8-6-4-2)21-29(40)24-19-27(22-9-13-25(14-10-22)30(32,33)34)38-28(20-24)23-11-15-26(16-12-23)31(35,36)37/h9-16,19-20,29,40H,3-8,17-18,21H2,1-2H3.
What are the key properties of 1-[2,6-bis[4-(trifluoromethyl)phenyl]-4-pyridinyl]-2-(dipentylamino)ethanol?
1-[2,6-bis[4-(trifluoromethyl)phenyl]-4-pyridinyl]-2-(dipentylamino)ethanol has a molecular weight of 566.63 g/mol, XLogP of 9.17, 13 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2,6-bis[4-(trifluoromethyl)phenyl]-4-pyridinyl]-2-(dipentylamino)ethanol is sourced from PubChem (CID 90669314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).