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

C24H13F6N3O2 — CID 118577294

IUPAC3-[3-[4-(trifluoromethyl)-6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-2-yl]phenyl]benzoic acid
SMILESO=C(O)c1cccc(-c2cccc(-c3nc(-c4ccc(C(F)(F)F)nc4)cc(C(F)(F)F)n3)c2)c1
InChIInChI=1S/C24H13F6N3O2/c25-23(26,27)19-8-7-17(12-31-19)18-11-20(24(28,29)30)33-21(32-18)15-5-1-3-13(9-15)14-4-2-6-16(10-14)22(34)35/h1-12H,(H,34,35)
InChIKeyHSEPVJUDERCUPN-UHFFFAOYSA-N
MW489.38 g/mol
LogP6.61
Rot. Bonds4

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

3-[3-[4-(trifluoromethyl)-6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-2-yl]phenyl]benzoic acid (PubChem CID 118577294) has the molecular formula C24H13F6N3O2 and a molecular weight of 489.38 g/mol. Its IUPAC name is 3-[3-[4-(trifluoromethyl)-6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-2-yl]phenyl]benzoic acid.

Molecular Properties

Compound Name3-[3-[4-(trifluoromethyl)-6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-2-yl]phenyl]benzoic acid
PubChem CID118577294
Molecular FormulaC24H13F6N3O2
Molecular Weight489.38 g/mol
Exact Mass489.09
IUPAC Name3-[3-[4-(trifluoromethyl)-6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-2-yl]phenyl]benzoic acid
SMILESO=C(O)c1cccc(-c2cccc(-c3nc(-c4ccc(C(F)(F)F)nc4)cc(C(F)(F)F)n3)c2)c1
InChIInChI=1S/C24H13F6N3O2/c25-23(26,27)19-8-7-17(12-31-19)18-11-20(24(28,29)30)33-21(32-18)15-5-1-3-13(9-15)14-4-2-6-16(10-14)22(34)35/h1-12H,(H,34,35)
InChIKeyHSEPVJUDERCUPN-UHFFFAOYSA-N
XLogP6.61
TPSA75.97 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500489.38
LogP ≤ 56.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[3-[4-(trifluoromethyl)-6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-2-yl]phenyl]benzoic acid?
The IUPAC name of 3-[3-[4-(trifluoromethyl)-6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-2-yl]phenyl]benzoic acid (CID 118577294) is 3-[3-[4-(trifluoromethyl)-6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-2-yl]phenyl]benzoic acid.
What is the SMILES notation for 3-[3-[4-(trifluoromethyl)-6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-2-yl]phenyl]benzoic acid?
The canonical SMILES for 3-[3-[4-(trifluoromethyl)-6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-2-yl]phenyl]benzoic acid is O=C(O)c1cccc(-c2cccc(-c3nc(-c4ccc(C(F)(F)F)nc4)cc(C(F)(F)F)n3)c2)c1.
What is the InChIKey of 3-[3-[4-(trifluoromethyl)-6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-2-yl]phenyl]benzoic acid?
The InChIKey is HSEPVJUDERCUPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H13F6N3O2/c25-23(26,27)19-8-7-17(12-31-19)18-11-20(24(28,29)30)33-21(32-18)15-5-1-3-13(9-15)14-4-2-6-16(10-14)22(34)35/h1-12H,(H,34,35).
What are the key properties of 3-[3-[4-(trifluoromethyl)-6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-2-yl]phenyl]benzoic acid?
3-[3-[4-(trifluoromethyl)-6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-2-yl]phenyl]benzoic acid has a molecular weight of 489.38 g/mol, XLogP of 6.61, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[4-(trifluoromethyl)-6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-2-yl]phenyl]benzoic acid is sourced from PubChem (CID 118577294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).