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

C24H12ClF6N3O2 — CID 118586644

IUPAC3-chloro-4-[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)c(Cl)c1
InChIInChI=1S/C24H12ClF6N3O2/c25-17-9-14(22(35)36)4-6-16(17)12-2-1-3-13(8-12)21-33-18(10-20(34-21)24(29,30)31)15-5-7-19(32-11-15)23(26,27)28/h1-11H,(H,35,36)
InChIKeyDYEGPKRRBWSYTJ-UHFFFAOYSA-N
MW523.82 g/mol
LogP7.26
Rot. Bonds4

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

3-chloro-4-[3-[4-(trifluoromethyl)-6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-2-yl]phenyl]benzoic acid (PubChem CID 118586644) has the molecular formula C24H12ClF6N3O2 and a molecular weight of 523.82 g/mol. Its IUPAC name is 3-chloro-4-[3-[4-(trifluoromethyl)-6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-2-yl]phenyl]benzoic acid.

Molecular Properties

Compound Name3-chloro-4-[3-[4-(trifluoromethyl)-6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-2-yl]phenyl]benzoic acid
PubChem CID118586644
Molecular FormulaC24H12ClF6N3O2
Molecular Weight523.82 g/mol
Exact Mass523.05
IUPAC Name3-chloro-4-[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)c(Cl)c1
InChIInChI=1S/C24H12ClF6N3O2/c25-17-9-14(22(35)36)4-6-16(17)12-2-1-3-13(8-12)21-33-18(10-20(34-21)24(29,30)31)15-5-7-19(32-11-15)23(26,27)28/h1-11H,(H,35,36)
InChIKeyDYEGPKRRBWSYTJ-UHFFFAOYSA-N
XLogP7.26
TPSA75.97 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500523.82
LogP ≤ 57.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-[3-[4-(trifluoromethyl)-6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-2-yl]phenyl]benzoic acid?
The IUPAC name of 3-chloro-4-[3-[4-(trifluoromethyl)-6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-2-yl]phenyl]benzoic acid (CID 118586644) is 3-chloro-4-[3-[4-(trifluoromethyl)-6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-2-yl]phenyl]benzoic acid.
What is the SMILES notation for 3-chloro-4-[3-[4-(trifluoromethyl)-6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-2-yl]phenyl]benzoic acid?
The canonical SMILES for 3-chloro-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)c(Cl)c1.
What is the InChIKey of 3-chloro-4-[3-[4-(trifluoromethyl)-6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-2-yl]phenyl]benzoic acid?
The InChIKey is DYEGPKRRBWSYTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H12ClF6N3O2/c25-17-9-14(22(35)36)4-6-16(17)12-2-1-3-13(8-12)21-33-18(10-20(34-21)24(29,30)31)15-5-7-19(32-11-15)23(26,27)28/h1-11H,(H,35,36).
What are the key properties of 3-chloro-4-[3-[4-(trifluoromethyl)-6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-2-yl]phenyl]benzoic acid?
3-chloro-4-[3-[4-(trifluoromethyl)-6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-2-yl]phenyl]benzoic acid has a molecular weight of 523.82 g/mol, XLogP of 7.26, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-[3-[4-(trifluoromethyl)-6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-2-yl]phenyl]benzoic acid is sourced from PubChem (CID 118586644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).