3-fluoro-5-[4-[4-(trifluoromethyl)-6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-2-yl]phenyl]benzoic acid

C24H12F7N3O2 — CID 118586689

IUPAC3-fluoro-5-[4-[4-(trifluoromethyl)-6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-2-yl]phenyl]benzoic acid
SMILESO=C(O)c1cc(F)cc(-c2ccc(-c3nc(-c4ccc(C(F)(F)F)nc4)cc(C(F)(F)F)n3)cc2)c1
InChIInChI=1S/C24H12F7N3O2/c25-17-8-15(7-16(9-17)22(35)36)12-1-3-13(4-2-12)21-33-18(10-20(34-21)24(29,30)31)14-5-6-19(32-11-14)23(26,27)28/h1-11H,(H,35,36)
InChIKeyRNBIYNWGOXACMB-UHFFFAOYSA-N
MW507.37 g/mol
LogP6.75
Rot. Bonds4

About 3-fluoro-5-[4-[4-(trifluoromethyl)-6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-2-yl]phenyl]benzoic acid

3-fluoro-5-[4-[4-(trifluoromethyl)-6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-2-yl]phenyl]benzoic acid (PubChem CID 118586689) has the molecular formula C24H12F7N3O2 and a molecular weight of 507.37 g/mol. Its IUPAC name is 3-fluoro-5-[4-[4-(trifluoromethyl)-6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-2-yl]phenyl]benzoic acid.

Molecular Properties

Compound Name3-fluoro-5-[4-[4-(trifluoromethyl)-6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-2-yl]phenyl]benzoic acid
PubChem CID118586689
Molecular FormulaC24H12F7N3O2
Molecular Weight507.37 g/mol
Exact Mass507.08
IUPAC Name3-fluoro-5-[4-[4-(trifluoromethyl)-6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-2-yl]phenyl]benzoic acid
SMILESO=C(O)c1cc(F)cc(-c2ccc(-c3nc(-c4ccc(C(F)(F)F)nc4)cc(C(F)(F)F)n3)cc2)c1
InChIInChI=1S/C24H12F7N3O2/c25-17-8-15(7-16(9-17)22(35)36)12-1-3-13(4-2-12)21-33-18(10-20(34-21)24(29,30)31)14-5-6-19(32-11-14)23(26,27)28/h1-11H,(H,35,36)
InChIKeyRNBIYNWGOXACMB-UHFFFAOYSA-N
XLogP6.75
TPSA75.97 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500507.37
LogP ≤ 56.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-fluoro-5-[4-[4-(trifluoromethyl)-6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-2-yl]phenyl]benzoic acid?
The IUPAC name of 3-fluoro-5-[4-[4-(trifluoromethyl)-6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-2-yl]phenyl]benzoic acid (CID 118586689) is 3-fluoro-5-[4-[4-(trifluoromethyl)-6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-2-yl]phenyl]benzoic acid.
What is the SMILES notation for 3-fluoro-5-[4-[4-(trifluoromethyl)-6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-2-yl]phenyl]benzoic acid?
The canonical SMILES for 3-fluoro-5-[4-[4-(trifluoromethyl)-6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-2-yl]phenyl]benzoic acid is O=C(O)c1cc(F)cc(-c2ccc(-c3nc(-c4ccc(C(F)(F)F)nc4)cc(C(F)(F)F)n3)cc2)c1.
What is the InChIKey of 3-fluoro-5-[4-[4-(trifluoromethyl)-6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-2-yl]phenyl]benzoic acid?
The InChIKey is RNBIYNWGOXACMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H12F7N3O2/c25-17-8-15(7-16(9-17)22(35)36)12-1-3-13(4-2-12)21-33-18(10-20(34-21)24(29,30)31)14-5-6-19(32-11-14)23(26,27)28/h1-11H,(H,35,36).
What are the key properties of 3-fluoro-5-[4-[4-(trifluoromethyl)-6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-2-yl]phenyl]benzoic acid?
3-fluoro-5-[4-[4-(trifluoromethyl)-6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-2-yl]phenyl]benzoic acid has a molecular weight of 507.37 g/mol, XLogP of 6.75, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-5-[4-[4-(trifluoromethyl)-6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-2-yl]phenyl]benzoic acid is sourced from PubChem (CID 118586689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).