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

C24H13F6N3O2 — CID 118586681

IUPAC4-[3-[4-(trifluoromethyl)-6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-2-yl]phenyl]benzoic acid
SMILESO=C(O)c1ccc(-c2cccc(-c3nc(-c4ccc(C(F)(F)F)nc4)cc(C(F)(F)F)n3)c2)cc1
InChIInChI=1S/C24H13F6N3O2/c25-23(26,27)19-9-8-17(12-31-19)18-11-20(24(28,29)30)33-21(32-18)16-3-1-2-15(10-16)13-4-6-14(7-5-13)22(34)35/h1-12H,(H,34,35)
InChIKeyZUKQWZNSSLVEDQ-UHFFFAOYSA-N
MW489.38 g/mol
LogP6.61
Rot. Bonds4

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

4-[3-[4-(trifluoromethyl)-6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-2-yl]phenyl]benzoic acid (PubChem CID 118586681) has the molecular formula C24H13F6N3O2 and a molecular weight of 489.38 g/mol. Its IUPAC name is 4-[3-[4-(trifluoromethyl)-6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-2-yl]phenyl]benzoic acid.

Molecular Properties

Compound Name4-[3-[4-(trifluoromethyl)-6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-2-yl]phenyl]benzoic acid
PubChem CID118586681
Molecular FormulaC24H13F6N3O2
Molecular Weight489.38 g/mol
Exact Mass489.09
IUPAC Name4-[3-[4-(trifluoromethyl)-6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-2-yl]phenyl]benzoic acid
SMILESO=C(O)c1ccc(-c2cccc(-c3nc(-c4ccc(C(F)(F)F)nc4)cc(C(F)(F)F)n3)c2)cc1
InChIInChI=1S/C24H13F6N3O2/c25-23(26,27)19-9-8-17(12-31-19)18-11-20(24(28,29)30)33-21(32-18)16-3-1-2-15(10-16)13-4-6-14(7-5-13)22(34)35/h1-12H,(H,34,35)
InChIKeyZUKQWZNSSLVEDQ-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 4-[3-[4-(trifluoromethyl)-6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-2-yl]phenyl]benzoic acid?
The IUPAC name of 4-[3-[4-(trifluoromethyl)-6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-2-yl]phenyl]benzoic acid (CID 118586681) is 4-[3-[4-(trifluoromethyl)-6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-2-yl]phenyl]benzoic acid.
What is the SMILES notation for 4-[3-[4-(trifluoromethyl)-6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-2-yl]phenyl]benzoic acid?
The canonical SMILES for 4-[3-[4-(trifluoromethyl)-6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-2-yl]phenyl]benzoic acid is O=C(O)c1ccc(-c2cccc(-c3nc(-c4ccc(C(F)(F)F)nc4)cc(C(F)(F)F)n3)c2)cc1.
What is the InChIKey of 4-[3-[4-(trifluoromethyl)-6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-2-yl]phenyl]benzoic acid?
The InChIKey is ZUKQWZNSSLVEDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H13F6N3O2/c25-23(26,27)19-9-8-17(12-31-19)18-11-20(24(28,29)30)33-21(32-18)16-3-1-2-15(10-16)13-4-6-14(7-5-13)22(34)35/h1-12H,(H,34,35).
What are the key properties of 4-[3-[4-(trifluoromethyl)-6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-2-yl]phenyl]benzoic acid?
4-[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 4-[3-[4-(trifluoromethyl)-6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-2-yl]phenyl]benzoic acid is sourced from PubChem (CID 118586681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).