2-[4-[3-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]phenyl]propan-2-ol

C20H18F3N3O — CID 118307657

IUPAC2-[4-[3-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]phenyl]propan-2-ol
SMILESCC(C)(O)c1ccc(-c2cccc(Nc3nccc(C(F)(F)F)n3)c2)cc1
InChIInChI=1S/C20H18F3N3O/c1-19(2,27)15-8-6-13(7-9-15)14-4-3-5-16(12-14)25-18-24-11-10-17(26-18)20(21,22)23/h3-12,27H,1-2H3,(H,24,25,26)
InChIKeyAOHPHYJEOLICRG-UHFFFAOYSA-N
MW373.38 g/mol
LogP5.13
Rot. Bonds4

About 2-[4-[3-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]phenyl]propan-2-ol

2-[4-[3-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]phenyl]propan-2-ol (PubChem CID 118307657) has the molecular formula C20H18F3N3O and a molecular weight of 373.38 g/mol. Its IUPAC name is 2-[4-[3-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]phenyl]propan-2-ol.

Molecular Properties

Compound Name2-[4-[3-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]phenyl]propan-2-ol
PubChem CID118307657
Molecular FormulaC20H18F3N3O
Molecular Weight373.38 g/mol
Exact Mass373.14
IUPAC Name2-[4-[3-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]phenyl]propan-2-ol
SMILESCC(C)(O)c1ccc(-c2cccc(Nc3nccc(C(F)(F)F)n3)c2)cc1
InChIInChI=1S/C20H18F3N3O/c1-19(2,27)15-8-6-13(7-9-15)14-4-3-5-16(12-14)25-18-24-11-10-17(26-18)20(21,22)23/h3-12,27H,1-2H3,(H,24,25,26)
InChIKeyAOHPHYJEOLICRG-UHFFFAOYSA-N
XLogP5.13
TPSA58.04 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500373.38
LogP ≤ 55.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[3-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]phenyl]propan-2-ol?
The IUPAC name of 2-[4-[3-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]phenyl]propan-2-ol (CID 118307657) is 2-[4-[3-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]phenyl]propan-2-ol.
What is the SMILES notation for 2-[4-[3-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]phenyl]propan-2-ol?
The canonical SMILES for 2-[4-[3-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]phenyl]propan-2-ol is CC(C)(O)c1ccc(-c2cccc(Nc3nccc(C(F)(F)F)n3)c2)cc1.
What is the InChIKey of 2-[4-[3-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]phenyl]propan-2-ol?
The InChIKey is AOHPHYJEOLICRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18F3N3O/c1-19(2,27)15-8-6-13(7-9-15)14-4-3-5-16(12-14)25-18-24-11-10-17(26-18)20(21,22)23/h3-12,27H,1-2H3,(H,24,25,26).
What are the key properties of 2-[4-[3-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]phenyl]propan-2-ol?
2-[4-[3-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]phenyl]propan-2-ol has a molecular weight of 373.38 g/mol, XLogP of 5.13, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[3-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]phenyl]propan-2-ol is sourced from PubChem (CID 118307657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).