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

C28H32ClF3N2O — CID 90669342

IUPAC1-[2-(4-chlorophenyl)-6-[4-(trifluoromethyl)phenyl]-4-pyridinyl]-2-(dibutylamino)ethanol
SMILESCCCCN(CCCC)CC(O)c1cc(-c2ccc(Cl)cc2)nc(-c2ccc(C(F)(F)F)cc2)c1
InChIInChI=1S/C28H32ClF3N2O/c1-3-5-15-34(16-6-4-2)19-27(35)22-17-25(20-7-11-23(12-8-20)28(30,31)32)33-26(18-22)21-9-13-24(29)14-10-21/h7-14,17-18,27,35H,3-6,15-16,19H2,1-2H3
InChIKeyHRORQRZPBMTODP-UHFFFAOYSA-N
MW505.02 g/mol
LogP8.02
Rot. Bonds11

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

1-[2-(4-chlorophenyl)-6-[4-(trifluoromethyl)phenyl]-4-pyridinyl]-2-(dibutylamino)ethanol (PubChem CID 90669342) has the molecular formula C28H32ClF3N2O and a molecular weight of 505.02 g/mol. Its IUPAC name is 1-[2-(4-chlorophenyl)-6-[4-(trifluoromethyl)phenyl]-4-pyridinyl]-2-(dibutylamino)ethanol.

Molecular Properties

Compound Name1-[2-(4-chlorophenyl)-6-[4-(trifluoromethyl)phenyl]-4-pyridinyl]-2-(dibutylamino)ethanol
PubChem CID90669342
Molecular FormulaC28H32ClF3N2O
Molecular Weight505.02 g/mol
Exact Mass504.22
IUPAC Name1-[2-(4-chlorophenyl)-6-[4-(trifluoromethyl)phenyl]-4-pyridinyl]-2-(dibutylamino)ethanol
SMILESCCCCN(CCCC)CC(O)c1cc(-c2ccc(Cl)cc2)nc(-c2ccc(C(F)(F)F)cc2)c1
InChIInChI=1S/C28H32ClF3N2O/c1-3-5-15-34(16-6-4-2)19-27(35)22-17-25(20-7-11-23(12-8-20)28(30,31)32)33-26(18-22)21-9-13-24(29)14-10-21/h7-14,17-18,27,35H,3-6,15-16,19H2,1-2H3
InChIKeyHRORQRZPBMTODP-UHFFFAOYSA-N
XLogP8.02
TPSA36.36 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500505.02
LogP ≤ 58.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

Enpiroline
CID 3033333
1-[2-(4-Chlorophenyl)-6,8-dimethylquinolin-4-yl]-2-(dihexylamino)ethanol
CID 4162665
1-[7-Chloro-2-(4-chlorophenyl)-4-quinolinyl]-2-(dibutylamino)ethanol hydrochloride
CID 24185504
Piperidin-2-yl-[2-(trifluoromethyl)-6-[4-(trifluoromethyl)phenyl]pyridin-4-yl]methanol
CID 328144
1-[2-(4-Chlorophenyl)-7-methylquinolin-4-yl]-2-(octylamino)ethanol
CID 252648
2-(4-((2-(3-Chlorophenyl)-6-(trifluoromethyl)pyridin-4-yl)methyl)phenyl)ethanol
CID 90338480
1-[7-Chloro-2-(4-chlorophenyl)quinolin-3-yl]-2-(dibutylamino)ethanol
CID 423786
1-[2-[(E)-2-(4-chlorophenyl)ethenyl]-6,8-dimethylquinolin-4-yl]-2-(dibutylamino)ethanol;hydrochloride
CID 12269740
1-[2-(4-Chlorophenyl)-6,8-dimethyl-4-quinolinyl]-2-(dihexylamino)ethanol hydrochloride
CID 45049763
[2,6-Bis[4-(trifluoromethyl)phenyl]-4-pyridyl]-(2-piperidyl)methanol
CID 432273
alpha-Mono-n-butylaminomethyl-2,6-di[p-chlorophenyl]-4-pyridinemethanol
CID 630121
alpha-Adamantylaminomethyl-2,6-di-p-chlorophenyl-4-pyridine methanol
CID 630131

Frequently Asked Questions

What is the IUPAC name of 1-[2-(4-chlorophenyl)-6-[4-(trifluoromethyl)phenyl]-4-pyridinyl]-2-(dibutylamino)ethanol?
The IUPAC name of 1-[2-(4-chlorophenyl)-6-[4-(trifluoromethyl)phenyl]-4-pyridinyl]-2-(dibutylamino)ethanol (CID 90669342) is 1-[2-(4-chlorophenyl)-6-[4-(trifluoromethyl)phenyl]-4-pyridinyl]-2-(dibutylamino)ethanol.
What is the SMILES notation for 1-[2-(4-chlorophenyl)-6-[4-(trifluoromethyl)phenyl]-4-pyridinyl]-2-(dibutylamino)ethanol?
The canonical SMILES for 1-[2-(4-chlorophenyl)-6-[4-(trifluoromethyl)phenyl]-4-pyridinyl]-2-(dibutylamino)ethanol is CCCCN(CCCC)CC(O)c1cc(-c2ccc(Cl)cc2)nc(-c2ccc(C(F)(F)F)cc2)c1.
What is the InChIKey of 1-[2-(4-chlorophenyl)-6-[4-(trifluoromethyl)phenyl]-4-pyridinyl]-2-(dibutylamino)ethanol?
The InChIKey is HRORQRZPBMTODP-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32ClF3N2O/c1-3-5-15-34(16-6-4-2)19-27(35)22-17-25(20-7-11-23(12-8-20)28(30,31)32)33-26(18-22)21-9-13-24(29)14-10-21/h7-14,17-18,27,35H,3-6,15-16,19H2,1-2H3.
What are the key properties of 1-[2-(4-chlorophenyl)-6-[4-(trifluoromethyl)phenyl]-4-pyridinyl]-2-(dibutylamino)ethanol?
1-[2-(4-chlorophenyl)-6-[4-(trifluoromethyl)phenyl]-4-pyridinyl]-2-(dibutylamino)ethanol has a molecular weight of 505.02 g/mol, XLogP of 8.02, 11 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(4-chlorophenyl)-6-[4-(trifluoromethyl)phenyl]-4-pyridinyl]-2-(dibutylamino)ethanol is sourced from PubChem (CID 90669342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).