4-[5-quinolin-2-yl-4-[3-(trifluoromethyl)phenyl]pyrimidin-2-yl]phenol

C26H16F3N3O — CID 5011341

IUPAC4-[5-quinolin-2-yl-4-[3-(trifluoromethyl)phenyl]pyrimidin-2-yl]phenol
SMILESOc1ccc(-c2ncc(-c3ccc4ccccc4n3)c(-c3cccc(C(F)(F)F)c3)n2)cc1
InChIInChI=1S/C26H16F3N3O/c27-26(28,29)19-6-3-5-18(14-19)24-21(23-13-10-16-4-1-2-7-22(16)31-23)15-30-25(32-24)17-8-11-20(33)12-9-17/h1-15,33H
InChIKeyLDXBHBACZMUTMS-UHFFFAOYSA-N
MW443.43 g/mol
LogP6.75
Rot. Bonds3

About 4-[5-quinolin-2-yl-4-[3-(trifluoromethyl)phenyl]pyrimidin-2-yl]phenol

4-[5-quinolin-2-yl-4-[3-(trifluoromethyl)phenyl]pyrimidin-2-yl]phenol (PubChem CID 5011341) has the molecular formula C26H16F3N3O and a molecular weight of 443.43 g/mol. Its IUPAC name is 4-[5-quinolin-2-yl-4-[3-(trifluoromethyl)phenyl]pyrimidin-2-yl]phenol.

Molecular Properties

Compound Name4-[5-quinolin-2-yl-4-[3-(trifluoromethyl)phenyl]pyrimidin-2-yl]phenol
PubChem CID5011341
Molecular FormulaC26H16F3N3O
Molecular Weight443.43 g/mol
Exact Mass443.12
IUPAC Name4-[5-quinolin-2-yl-4-[3-(trifluoromethyl)phenyl]pyrimidin-2-yl]phenol
SMILESOc1ccc(-c2ncc(-c3ccc4ccccc4n3)c(-c3cccc(C(F)(F)F)c3)n2)cc1
InChIInChI=1S/C26H16F3N3O/c27-26(28,29)19-6-3-5-18(14-19)24-21(23-13-10-16-4-1-2-7-22(16)31-23)15-30-25(32-24)17-8-11-20(33)12-9-17/h1-15,33H
InChIKeyLDXBHBACZMUTMS-UHFFFAOYSA-N
XLogP6.75
TPSA58.90 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500443.43
LogP ≤ 56.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[5-quinolin-2-yl-4-[3-(trifluoromethyl)phenyl]pyrimidin-2-yl]phenol?
The IUPAC name of 4-[5-quinolin-2-yl-4-[3-(trifluoromethyl)phenyl]pyrimidin-2-yl]phenol (CID 5011341) is 4-[5-quinolin-2-yl-4-[3-(trifluoromethyl)phenyl]pyrimidin-2-yl]phenol.
What is the SMILES notation for 4-[5-quinolin-2-yl-4-[3-(trifluoromethyl)phenyl]pyrimidin-2-yl]phenol?
The canonical SMILES for 4-[5-quinolin-2-yl-4-[3-(trifluoromethyl)phenyl]pyrimidin-2-yl]phenol is Oc1ccc(-c2ncc(-c3ccc4ccccc4n3)c(-c3cccc(C(F)(F)F)c3)n2)cc1.
What is the InChIKey of 4-[5-quinolin-2-yl-4-[3-(trifluoromethyl)phenyl]pyrimidin-2-yl]phenol?
The InChIKey is LDXBHBACZMUTMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H16F3N3O/c27-26(28,29)19-6-3-5-18(14-19)24-21(23-13-10-16-4-1-2-7-22(16)31-23)15-30-25(32-24)17-8-11-20(33)12-9-17/h1-15,33H.
What are the key properties of 4-[5-quinolin-2-yl-4-[3-(trifluoromethyl)phenyl]pyrimidin-2-yl]phenol?
4-[5-quinolin-2-yl-4-[3-(trifluoromethyl)phenyl]pyrimidin-2-yl]phenol has a molecular weight of 443.43 g/mol, XLogP of 6.75, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-quinolin-2-yl-4-[3-(trifluoromethyl)phenyl]pyrimidin-2-yl]phenol is sourced from PubChem (CID 5011341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).