5-[3-[4-(4-chloro-2-fluorophenyl)-6-(trifluoromethyl)pyrimidin-2-yl]phenyl]-2-fluorobenzoic acid

C24H12ClF5N2O2 — CID 118586564

IUPAC5-[3-[4-(4-chloro-2-fluorophenyl)-6-(trifluoromethyl)pyrimidin-2-yl]phenyl]-2-fluorobenzoic acid
SMILESO=C(O)c1cc(-c2cccc(-c3nc(-c4ccc(Cl)cc4F)cc(C(F)(F)F)n3)c2)ccc1F
InChIInChI=1S/C24H12ClF5N2O2/c25-15-5-6-16(19(27)10-15)20-11-21(24(28,29)30)32-22(31-20)14-3-1-2-12(8-14)13-4-7-18(26)17(9-13)23(33)34/h1-11H,(H,33,34)
InChIKeyFBZJZJXVURYVCJ-UHFFFAOYSA-N
MW490.82 g/mol
LogP7.13
Rot. Bonds4

About 5-[3-[4-(4-chloro-2-fluorophenyl)-6-(trifluoromethyl)pyrimidin-2-yl]phenyl]-2-fluorobenzoic acid

5-[3-[4-(4-chloro-2-fluorophenyl)-6-(trifluoromethyl)pyrimidin-2-yl]phenyl]-2-fluorobenzoic acid (PubChem CID 118586564) has the molecular formula C24H12ClF5N2O2 and a molecular weight of 490.82 g/mol. Its IUPAC name is 5-[3-[4-(4-chloro-2-fluorophenyl)-6-(trifluoromethyl)pyrimidin-2-yl]phenyl]-2-fluorobenzoic acid.

Molecular Properties

Compound Name5-[3-[4-(4-chloro-2-fluorophenyl)-6-(trifluoromethyl)pyrimidin-2-yl]phenyl]-2-fluorobenzoic acid
PubChem CID118586564
Molecular FormulaC24H12ClF5N2O2
Molecular Weight490.82 g/mol
Exact Mass490.05
IUPAC Name5-[3-[4-(4-chloro-2-fluorophenyl)-6-(trifluoromethyl)pyrimidin-2-yl]phenyl]-2-fluorobenzoic acid
SMILESO=C(O)c1cc(-c2cccc(-c3nc(-c4ccc(Cl)cc4F)cc(C(F)(F)F)n3)c2)ccc1F
InChIInChI=1S/C24H12ClF5N2O2/c25-15-5-6-16(19(27)10-15)20-11-21(24(28,29)30)32-22(31-20)14-3-1-2-12(8-14)13-4-7-18(26)17(9-13)23(33)34/h1-11H,(H,33,34)
InChIKeyFBZJZJXVURYVCJ-UHFFFAOYSA-N
XLogP7.13
TPSA63.08 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500490.82
LogP ≤ 57.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-[3-[4-(4-chloro-2-fluorophenyl)-6-(trifluoromethyl)pyrimidin-2-yl]phenyl]-2-fluorobenzoic acid?
The IUPAC name of 5-[3-[4-(4-chloro-2-fluorophenyl)-6-(trifluoromethyl)pyrimidin-2-yl]phenyl]-2-fluorobenzoic acid (CID 118586564) is 5-[3-[4-(4-chloro-2-fluorophenyl)-6-(trifluoromethyl)pyrimidin-2-yl]phenyl]-2-fluorobenzoic acid.
What is the SMILES notation for 5-[3-[4-(4-chloro-2-fluorophenyl)-6-(trifluoromethyl)pyrimidin-2-yl]phenyl]-2-fluorobenzoic acid?
The canonical SMILES for 5-[3-[4-(4-chloro-2-fluorophenyl)-6-(trifluoromethyl)pyrimidin-2-yl]phenyl]-2-fluorobenzoic acid is O=C(O)c1cc(-c2cccc(-c3nc(-c4ccc(Cl)cc4F)cc(C(F)(F)F)n3)c2)ccc1F.
What is the InChIKey of 5-[3-[4-(4-chloro-2-fluorophenyl)-6-(trifluoromethyl)pyrimidin-2-yl]phenyl]-2-fluorobenzoic acid?
The InChIKey is FBZJZJXVURYVCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H12ClF5N2O2/c25-15-5-6-16(19(27)10-15)20-11-21(24(28,29)30)32-22(31-20)14-3-1-2-12(8-14)13-4-7-18(26)17(9-13)23(33)34/h1-11H,(H,33,34).
What are the key properties of 5-[3-[4-(4-chloro-2-fluorophenyl)-6-(trifluoromethyl)pyrimidin-2-yl]phenyl]-2-fluorobenzoic acid?
5-[3-[4-(4-chloro-2-fluorophenyl)-6-(trifluoromethyl)pyrimidin-2-yl]phenyl]-2-fluorobenzoic acid has a molecular weight of 490.82 g/mol, XLogP of 7.13, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-[4-(4-chloro-2-fluorophenyl)-6-(trifluoromethyl)pyrimidin-2-yl]phenyl]-2-fluorobenzoic acid is sourced from PubChem (CID 118586564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).