3-[4-[[2-(3-chlorophenyl)-6-(trifluoromethyl)-4-pyridinyl]amino]phenyl]propan-1-ol

C21H18ClF3N2O — CID 90109450

IUPAC3-[4-[[2-(3-chlorophenyl)-6-(trifluoromethyl)-4-pyridinyl]amino]phenyl]propan-1-ol
SMILESOCCCc1ccc(Nc2cc(-c3cccc(Cl)c3)nc(C(F)(F)F)c2)cc1
InChIInChI=1S/C21H18ClF3N2O/c22-16-5-1-4-15(11-16)19-12-18(13-20(27-19)21(23,24)25)26-17-8-6-14(7-9-17)3-2-10-28/h1,4-9,11-13,28H,2-3,10H2,(H,26,27)
InChIKeyCLHFWJPBBFSTNN-UHFFFAOYSA-N
MW406.84 g/mol
LogP6.09
Rot. Bonds6

About 3-[4-[[2-(3-chlorophenyl)-6-(trifluoromethyl)-4-pyridinyl]amino]phenyl]propan-1-ol

3-[4-[[2-(3-chlorophenyl)-6-(trifluoromethyl)-4-pyridinyl]amino]phenyl]propan-1-ol (PubChem CID 90109450) has the molecular formula C21H18ClF3N2O and a molecular weight of 406.84 g/mol. Its IUPAC name is 3-[4-[[2-(3-chlorophenyl)-6-(trifluoromethyl)-4-pyridinyl]amino]phenyl]propan-1-ol.

Molecular Properties

Compound Name3-[4-[[2-(3-chlorophenyl)-6-(trifluoromethyl)-4-pyridinyl]amino]phenyl]propan-1-ol
PubChem CID90109450
Molecular FormulaC21H18ClF3N2O
Molecular Weight406.84 g/mol
Exact Mass406.11
IUPAC Name3-[4-[[2-(3-chlorophenyl)-6-(trifluoromethyl)-4-pyridinyl]amino]phenyl]propan-1-ol
SMILESOCCCc1ccc(Nc2cc(-c3cccc(Cl)c3)nc(C(F)(F)F)c2)cc1
InChIInChI=1S/C21H18ClF3N2O/c22-16-5-1-4-15(11-16)19-12-18(13-20(27-19)21(23,24)25)26-17-8-6-14(7-9-17)3-2-10-28/h1,4-9,11-13,28H,2-3,10H2,(H,26,27)
InChIKeyCLHFWJPBBFSTNN-UHFFFAOYSA-N
XLogP6.09
TPSA45.15 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500406.84
LogP ≤ 56.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 3-[4-[[2-(3-chlorophenyl)-6-(trifluoromethyl)-4-pyridinyl]amino]phenyl]propan-1-ol with MolForge

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Related Compounds

2-[4-[[2-(3-Chlorophenyl)-6,7-dihydro-5H-cyclopenta[b]pyridin-4-yl]amino]phenyl]ethanol
CID 74220907
2-(4-((2-(3-Chlorophenyl)-6-ethylpyrimidin-4-yl)amino)phenyl)ethanol
CID 90110094
2-[3-[[2-(3-chlorophenyl)-6,7-dihydro-5H-cyclopenta[b]pyridin-4-yl]amino]phenyl]ethanol
CID 90338537
2-(4-((2-(3-Chlorophenyl)-6-(trifluoromethyl)pyridin-4-yl)amino)phenyl)acetamide
CID 90112434
2-(4-((2-(3-Chlorophenyl)-6-(trifluoromethyl)pyridin-4-yl)amino)phenyl)ethanol
CID 90112745
2-(4-((2-(3-Chlorophenyl)-6-(trifluoromethyl)pyrimidin-4-yl)amino)phenyl)ethanol
CID 90112835
US11401286, Example 113
CID 90338470
2-(4-((2-(3-Chlorophenyl)-6-(trifluoromethyl)pyridin-4-yl)methyl)phenyl)ethanol
CID 90338480
US11401286, Example 153
CID 90110517
US11401286, Example 110
CID 118037062
2-(4-((2-(3-Chlorophenyl)-6-ethylpyrimidin-4-yl)amino)phenyl)-3,3,3-trifluoropropan-1-ol
CID 118037155
US11401286, Example 151
CID 118037344

Frequently Asked Questions

What is the IUPAC name of 3-[4-[[2-(3-chlorophenyl)-6-(trifluoromethyl)-4-pyridinyl]amino]phenyl]propan-1-ol?
The IUPAC name of 3-[4-[[2-(3-chlorophenyl)-6-(trifluoromethyl)-4-pyridinyl]amino]phenyl]propan-1-ol (CID 90109450) is 3-[4-[[2-(3-chlorophenyl)-6-(trifluoromethyl)-4-pyridinyl]amino]phenyl]propan-1-ol.
What is the SMILES notation for 3-[4-[[2-(3-chlorophenyl)-6-(trifluoromethyl)-4-pyridinyl]amino]phenyl]propan-1-ol?
The canonical SMILES for 3-[4-[[2-(3-chlorophenyl)-6-(trifluoromethyl)-4-pyridinyl]amino]phenyl]propan-1-ol is OCCCc1ccc(Nc2cc(-c3cccc(Cl)c3)nc(C(F)(F)F)c2)cc1.
What is the InChIKey of 3-[4-[[2-(3-chlorophenyl)-6-(trifluoromethyl)-4-pyridinyl]amino]phenyl]propan-1-ol?
The InChIKey is CLHFWJPBBFSTNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18ClF3N2O/c22-16-5-1-4-15(11-16)19-12-18(13-20(27-19)21(23,24)25)26-17-8-6-14(7-9-17)3-2-10-28/h1,4-9,11-13,28H,2-3,10H2,(H,26,27).
What are the key properties of 3-[4-[[2-(3-chlorophenyl)-6-(trifluoromethyl)-4-pyridinyl]amino]phenyl]propan-1-ol?
3-[4-[[2-(3-chlorophenyl)-6-(trifluoromethyl)-4-pyridinyl]amino]phenyl]propan-1-ol has a molecular weight of 406.84 g/mol, XLogP of 6.09, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[[2-(3-chlorophenyl)-6-(trifluoromethyl)-4-pyridinyl]amino]phenyl]propan-1-ol is sourced from PubChem (CID 90109450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).