4-[5-pyridin-4-yl-4-[4-(trifluoromethyl)phenyl]pyrimidin-2-yl]phenol

C22H14F3N3O — CID 3432848

IUPAC4-[5-pyridin-4-yl-4-[4-(trifluoromethyl)phenyl]pyrimidin-2-yl]phenol
SMILESOc1ccc(-c2ncc(-c3ccncc3)c(-c3ccc(C(F)(F)F)cc3)n2)cc1
InChIInChI=1S/C22H14F3N3O/c23-22(24,25)17-5-1-15(2-6-17)20-19(14-9-11-26-12-10-14)13-27-21(28-20)16-3-7-18(29)8-4-16/h1-13,29H
InChIKeyYWWDTJISPFWOJF-UHFFFAOYSA-N
MW393.37 g/mol
LogP5.60
Rot. Bonds3

About 4-[5-pyridin-4-yl-4-[4-(trifluoromethyl)phenyl]pyrimidin-2-yl]phenol

4-[5-pyridin-4-yl-4-[4-(trifluoromethyl)phenyl]pyrimidin-2-yl]phenol (PubChem CID 3432848) has the molecular formula C22H14F3N3O and a molecular weight of 393.37 g/mol. Its IUPAC name is 4-[5-pyridin-4-yl-4-[4-(trifluoromethyl)phenyl]pyrimidin-2-yl]phenol.

Molecular Properties

Compound Name4-[5-pyridin-4-yl-4-[4-(trifluoromethyl)phenyl]pyrimidin-2-yl]phenol
PubChem CID3432848
Molecular FormulaC22H14F3N3O
Molecular Weight393.37 g/mol
Exact Mass393.11
IUPAC Name4-[5-pyridin-4-yl-4-[4-(trifluoromethyl)phenyl]pyrimidin-2-yl]phenol
SMILESOc1ccc(-c2ncc(-c3ccncc3)c(-c3ccc(C(F)(F)F)cc3)n2)cc1
InChIInChI=1S/C22H14F3N3O/c23-22(24,25)17-5-1-15(2-6-17)20-19(14-9-11-26-12-10-14)13-27-21(28-20)16-3-7-18(29)8-4-16/h1-13,29H
InChIKeyYWWDTJISPFWOJF-UHFFFAOYSA-N
XLogP5.60
TPSA58.90 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500393.37
LogP ≤ 55.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[5-pyridin-4-yl-4-[4-(trifluoromethyl)phenyl]pyrimidin-2-yl]phenol?
The IUPAC name of 4-[5-pyridin-4-yl-4-[4-(trifluoromethyl)phenyl]pyrimidin-2-yl]phenol (CID 3432848) is 4-[5-pyridin-4-yl-4-[4-(trifluoromethyl)phenyl]pyrimidin-2-yl]phenol.
What is the SMILES notation for 4-[5-pyridin-4-yl-4-[4-(trifluoromethyl)phenyl]pyrimidin-2-yl]phenol?
The canonical SMILES for 4-[5-pyridin-4-yl-4-[4-(trifluoromethyl)phenyl]pyrimidin-2-yl]phenol is Oc1ccc(-c2ncc(-c3ccncc3)c(-c3ccc(C(F)(F)F)cc3)n2)cc1.
What is the InChIKey of 4-[5-pyridin-4-yl-4-[4-(trifluoromethyl)phenyl]pyrimidin-2-yl]phenol?
The InChIKey is YWWDTJISPFWOJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H14F3N3O/c23-22(24,25)17-5-1-15(2-6-17)20-19(14-9-11-26-12-10-14)13-27-21(28-20)16-3-7-18(29)8-4-16/h1-13,29H.
What are the key properties of 4-[5-pyridin-4-yl-4-[4-(trifluoromethyl)phenyl]pyrimidin-2-yl]phenol?
4-[5-pyridin-4-yl-4-[4-(trifluoromethyl)phenyl]pyrimidin-2-yl]phenol has a molecular weight of 393.37 g/mol, XLogP of 5.60, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-pyridin-4-yl-4-[4-(trifluoromethyl)phenyl]pyrimidin-2-yl]phenol is sourced from PubChem (CID 3432848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).