2-(dibutylamino)-1-[2-(3,4-dichlorophenyl)-6-[4-(trifluoromethyl)phenyl]-4-pyridinyl]ethanol

C28H31Cl2F3N2O — CID 90669336

IUPAC2-(dibutylamino)-1-[2-(3,4-dichlorophenyl)-6-[4-(trifluoromethyl)phenyl]-4-pyridinyl]ethanol
SMILESCCCCN(CCCC)CC(O)c1cc(-c2ccc(C(F)(F)F)cc2)nc(-c2ccc(Cl)c(Cl)c2)c1
InChIInChI=1S/C28H31Cl2F3N2O/c1-3-5-13-35(14-6-4-2)18-27(36)21-16-25(19-7-10-22(11-8-19)28(31,32)33)34-26(17-21)20-9-12-23(29)24(30)15-20/h7-12,15-17,27,36H,3-6,13-14,18H2,1-2H3
InChIKeyCYMRFTNYLXLDSL-UHFFFAOYSA-N
MW539.47 g/mol
LogP8.68
Rot. Bonds11

About 2-(dibutylamino)-1-[2-(3,4-dichlorophenyl)-6-[4-(trifluoromethyl)phenyl]-4-pyridinyl]ethanol

2-(dibutylamino)-1-[2-(3,4-dichlorophenyl)-6-[4-(trifluoromethyl)phenyl]-4-pyridinyl]ethanol (PubChem CID 90669336) has the molecular formula C28H31Cl2F3N2O and a molecular weight of 539.47 g/mol. Its IUPAC name is 2-(dibutylamino)-1-[2-(3,4-dichlorophenyl)-6-[4-(trifluoromethyl)phenyl]-4-pyridinyl]ethanol.

Molecular Properties

Compound Name2-(dibutylamino)-1-[2-(3,4-dichlorophenyl)-6-[4-(trifluoromethyl)phenyl]-4-pyridinyl]ethanol
PubChem CID90669336
Molecular FormulaC28H31Cl2F3N2O
Molecular Weight539.47 g/mol
Exact Mass538.18
IUPAC Name2-(dibutylamino)-1-[2-(3,4-dichlorophenyl)-6-[4-(trifluoromethyl)phenyl]-4-pyridinyl]ethanol
SMILESCCCCN(CCCC)CC(O)c1cc(-c2ccc(C(F)(F)F)cc2)nc(-c2ccc(Cl)c(Cl)c2)c1
InChIInChI=1S/C28H31Cl2F3N2O/c1-3-5-13-35(14-6-4-2)18-27(36)21-16-25(19-7-10-22(11-8-19)28(31,32)33)34-26(17-21)20-9-12-23(29)24(30)15-20/h7-12,15-17,27,36H,3-6,13-14,18H2,1-2H3
InChIKeyCYMRFTNYLXLDSL-UHFFFAOYSA-N
XLogP8.68
TPSA36.36 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500539.47
LogP ≤ 58.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(dibutylamino)-1-[2-(3,4-dichlorophenyl)-6-[4-(trifluoromethyl)phenyl]-4-pyridinyl]ethanol?
The IUPAC name of 2-(dibutylamino)-1-[2-(3,4-dichlorophenyl)-6-[4-(trifluoromethyl)phenyl]-4-pyridinyl]ethanol (CID 90669336) is 2-(dibutylamino)-1-[2-(3,4-dichlorophenyl)-6-[4-(trifluoromethyl)phenyl]-4-pyridinyl]ethanol.
What is the SMILES notation for 2-(dibutylamino)-1-[2-(3,4-dichlorophenyl)-6-[4-(trifluoromethyl)phenyl]-4-pyridinyl]ethanol?
The canonical SMILES for 2-(dibutylamino)-1-[2-(3,4-dichlorophenyl)-6-[4-(trifluoromethyl)phenyl]-4-pyridinyl]ethanol is CCCCN(CCCC)CC(O)c1cc(-c2ccc(C(F)(F)F)cc2)nc(-c2ccc(Cl)c(Cl)c2)c1.
What is the InChIKey of 2-(dibutylamino)-1-[2-(3,4-dichlorophenyl)-6-[4-(trifluoromethyl)phenyl]-4-pyridinyl]ethanol?
The InChIKey is CYMRFTNYLXLDSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31Cl2F3N2O/c1-3-5-13-35(14-6-4-2)18-27(36)21-16-25(19-7-10-22(11-8-19)28(31,32)33)34-26(17-21)20-9-12-23(29)24(30)15-20/h7-12,15-17,27,36H,3-6,13-14,18H2,1-2H3.
What are the key properties of 2-(dibutylamino)-1-[2-(3,4-dichlorophenyl)-6-[4-(trifluoromethyl)phenyl]-4-pyridinyl]ethanol?
2-(dibutylamino)-1-[2-(3,4-dichlorophenyl)-6-[4-(trifluoromethyl)phenyl]-4-pyridinyl]ethanol has a molecular weight of 539.47 g/mol, XLogP of 8.68, 11 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(dibutylamino)-1-[2-(3,4-dichlorophenyl)-6-[4-(trifluoromethyl)phenyl]-4-pyridinyl]ethanol is sourced from PubChem (CID 90669336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).