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

C24H15ClF3N3O2 — CID 130289120

IUPAC2-chloro-4-[3-[4-(6-methyl-3-pyridinyl)-6-(trifluoromethyl)pyrimidin-2-yl]phenyl]benzoic acid
SMILESCc1ccc(-c2cc(C(F)(F)F)nc(-c3cccc(-c4ccc(C(=O)O)c(Cl)c4)c3)n2)cn1
InChIInChI=1S/C24H15ClF3N3O2/c1-13-5-6-17(12-29-13)20-11-21(24(26,27)28)31-22(30-20)16-4-2-3-14(9-16)15-7-8-18(23(32)33)19(25)10-15/h2-12H,1H3,(H,32,33)
InChIKeyBDWOLKCQVYIVDR-UHFFFAOYSA-N
MW469.85 g/mol
LogP6.55
Rot. Bonds4

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

2-chloro-4-[3-[4-(6-methyl-3-pyridinyl)-6-(trifluoromethyl)pyrimidin-2-yl]phenyl]benzoic acid (PubChem CID 130289120) has the molecular formula C24H15ClF3N3O2 and a molecular weight of 469.85 g/mol. Its IUPAC name is 2-chloro-4-[3-[4-(6-methyl-3-pyridinyl)-6-(trifluoromethyl)pyrimidin-2-yl]phenyl]benzoic acid.

Molecular Properties

Compound Name2-chloro-4-[3-[4-(6-methyl-3-pyridinyl)-6-(trifluoromethyl)pyrimidin-2-yl]phenyl]benzoic acid
PubChem CID130289120
Molecular FormulaC24H15ClF3N3O2
Molecular Weight469.85 g/mol
Exact Mass469.08
IUPAC Name2-chloro-4-[3-[4-(6-methyl-3-pyridinyl)-6-(trifluoromethyl)pyrimidin-2-yl]phenyl]benzoic acid
SMILESCc1ccc(-c2cc(C(F)(F)F)nc(-c3cccc(-c4ccc(C(=O)O)c(Cl)c4)c3)n2)cn1
InChIInChI=1S/C24H15ClF3N3O2/c1-13-5-6-17(12-29-13)20-11-21(24(26,27)28)31-22(30-20)16-4-2-3-14(9-16)15-7-8-18(23(32)33)19(25)10-15/h2-12H,1H3,(H,32,33)
InChIKeyBDWOLKCQVYIVDR-UHFFFAOYSA-N
XLogP6.55
TPSA75.97 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500469.85
LogP ≤ 56.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-[3-[4-(6-methyl-3-pyridinyl)-6-(trifluoromethyl)pyrimidin-2-yl]phenyl]benzoic acid?
The IUPAC name of 2-chloro-4-[3-[4-(6-methyl-3-pyridinyl)-6-(trifluoromethyl)pyrimidin-2-yl]phenyl]benzoic acid (CID 130289120) is 2-chloro-4-[3-[4-(6-methyl-3-pyridinyl)-6-(trifluoromethyl)pyrimidin-2-yl]phenyl]benzoic acid.
What is the SMILES notation for 2-chloro-4-[3-[4-(6-methyl-3-pyridinyl)-6-(trifluoromethyl)pyrimidin-2-yl]phenyl]benzoic acid?
The canonical SMILES for 2-chloro-4-[3-[4-(6-methyl-3-pyridinyl)-6-(trifluoromethyl)pyrimidin-2-yl]phenyl]benzoic acid is Cc1ccc(-c2cc(C(F)(F)F)nc(-c3cccc(-c4ccc(C(=O)O)c(Cl)c4)c3)n2)cn1.
What is the InChIKey of 2-chloro-4-[3-[4-(6-methyl-3-pyridinyl)-6-(trifluoromethyl)pyrimidin-2-yl]phenyl]benzoic acid?
The InChIKey is BDWOLKCQVYIVDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H15ClF3N3O2/c1-13-5-6-17(12-29-13)20-11-21(24(26,27)28)31-22(30-20)16-4-2-3-14(9-16)15-7-8-18(23(32)33)19(25)10-15/h2-12H,1H3,(H,32,33).
What are the key properties of 2-chloro-4-[3-[4-(6-methyl-3-pyridinyl)-6-(trifluoromethyl)pyrimidin-2-yl]phenyl]benzoic acid?
2-chloro-4-[3-[4-(6-methyl-3-pyridinyl)-6-(trifluoromethyl)pyrimidin-2-yl]phenyl]benzoic acid has a molecular weight of 469.85 g/mol, XLogP of 6.55, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-[3-[4-(6-methyl-3-pyridinyl)-6-(trifluoromethyl)pyrimidin-2-yl]phenyl]benzoic acid is sourced from PubChem (CID 130289120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).