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

C24H15F4N3O3 — CID 118577226

IUPAC2-fluoro-5-[3-[4-(6-methoxy-3-pyridinyl)-6-(trifluoromethyl)pyrimidin-2-yl]phenyl]benzoic acid
SMILESCOc1ccc(-c2cc(C(F)(F)F)nc(-c3cccc(-c4ccc(F)c(C(=O)O)c4)c3)n2)cn1
InChIInChI=1S/C24H15F4N3O3/c1-34-21-8-6-16(12-29-21)19-11-20(24(26,27)28)31-22(30-19)15-4-2-3-13(9-15)14-5-7-18(25)17(10-14)23(32)33/h2-12H,1H3,(H,32,33)
InChIKeyBZFMTTHFMWZCIZ-UHFFFAOYSA-N
MW469.39 g/mol
LogP5.74
Rot. Bonds5

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

2-fluoro-5-[3-[4-(6-methoxy-3-pyridinyl)-6-(trifluoromethyl)pyrimidin-2-yl]phenyl]benzoic acid (PubChem CID 118577226) has the molecular formula C24H15F4N3O3 and a molecular weight of 469.39 g/mol. Its IUPAC name is 2-fluoro-5-[3-[4-(6-methoxy-3-pyridinyl)-6-(trifluoromethyl)pyrimidin-2-yl]phenyl]benzoic acid.

Molecular Properties

Compound Name2-fluoro-5-[3-[4-(6-methoxy-3-pyridinyl)-6-(trifluoromethyl)pyrimidin-2-yl]phenyl]benzoic acid
PubChem CID118577226
Molecular FormulaC24H15F4N3O3
Molecular Weight469.39 g/mol
Exact Mass469.10
IUPAC Name2-fluoro-5-[3-[4-(6-methoxy-3-pyridinyl)-6-(trifluoromethyl)pyrimidin-2-yl]phenyl]benzoic acid
SMILESCOc1ccc(-c2cc(C(F)(F)F)nc(-c3cccc(-c4ccc(F)c(C(=O)O)c4)c3)n2)cn1
InChIInChI=1S/C24H15F4N3O3/c1-34-21-8-6-16(12-29-21)19-11-20(24(26,27)28)31-22(30-19)15-4-2-3-13(9-15)14-5-7-18(25)17(10-14)23(32)33/h2-12H,1H3,(H,32,33)
InChIKeyBZFMTTHFMWZCIZ-UHFFFAOYSA-N
XLogP5.74
TPSA85.20 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500469.39
LogP ≤ 55.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-(2-(Bis(4-methoxyphenyl)amino)-4-(3-fluorophenyl)pyrimidin-5-yl)acetic acid
CID 46880247
4-[[4-(4-Fluoro-2-methoxyphenyl)pyrimidin-2-yl]amino]benzoic acid
CID 145977291
4-[5-[4-[[(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-2-oxo-1,3-oxazolidin-3-yl]methyl]-2-(trifluoromethyl)pyrimidin-5-yl]-6-methoxy-3-pyridinyl]-3-methylbenzoic acid
CID 164610249
3-[(2R,5R)-5-[(5-fluoro-2-pyridinyl)oxymethyl]-2-methylpiperidine-1-carbonyl]-4-pyrimidin-2-ylbenzoic acid
CID 25123839
4-{5-[2-(3-fluoroazetidin-1-yl)-4-({(4S,5R)-5-[3-fluoro-5-(trifluoromethyl)phenyl]-4-methyl-2-oxo-1,3-oxazolidin-3-yl}methyl)pyrimidin-5-yl]-6-methoxypyridin-3-yl}-3-methylbenzoic acid
CID 72189976
4-{5-[2-(3,3-difluoroazetidin-1-yl)-4-({(4S,5R)-5-[3-fluoro-5-(trifluoromethyl)phenyl]-4-methyl-2-oxo-1,3-oxazolidin-3-yl}methyl)pyrimidin-5-yl]-6-methoxypyridin-3-yl}-3-methylbenzoic acid
CID 72189977
2-Methoxy-5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]benzoic acid
CID 73294804
2-[(3-Fluorophenyl)methoxy]-5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]benzoic acid
CID 73294807
5-[3-Methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-2-(pyridin-3-ylmethoxy)benzoic acid
CID 73294968
3-[3-[(4-Methoxypyrimidin-2-yl)amino]-5-methylphenyl]benzoic acid
CID 73295143
4-(2-(3-fluoro-4-methoxyphenyl)-4-methyl-7H-pyrrolo[2,3-d]pyrimidin-7-yl)benzoic acid
CID 90479842
4-[4-Ethyl-2-(3-fluoro-4-methoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]benzoic acid
CID 117859999

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-5-[3-[4-(6-methoxy-3-pyridinyl)-6-(trifluoromethyl)pyrimidin-2-yl]phenyl]benzoic acid?
The IUPAC name of 2-fluoro-5-[3-[4-(6-methoxy-3-pyridinyl)-6-(trifluoromethyl)pyrimidin-2-yl]phenyl]benzoic acid (CID 118577226) is 2-fluoro-5-[3-[4-(6-methoxy-3-pyridinyl)-6-(trifluoromethyl)pyrimidin-2-yl]phenyl]benzoic acid.
What is the SMILES notation for 2-fluoro-5-[3-[4-(6-methoxy-3-pyridinyl)-6-(trifluoromethyl)pyrimidin-2-yl]phenyl]benzoic acid?
The canonical SMILES for 2-fluoro-5-[3-[4-(6-methoxy-3-pyridinyl)-6-(trifluoromethyl)pyrimidin-2-yl]phenyl]benzoic acid is COc1ccc(-c2cc(C(F)(F)F)nc(-c3cccc(-c4ccc(F)c(C(=O)O)c4)c3)n2)cn1.
What is the InChIKey of 2-fluoro-5-[3-[4-(6-methoxy-3-pyridinyl)-6-(trifluoromethyl)pyrimidin-2-yl]phenyl]benzoic acid?
The InChIKey is BZFMTTHFMWZCIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H15F4N3O3/c1-34-21-8-6-16(12-29-21)19-11-20(24(26,27)28)31-22(30-19)15-4-2-3-13(9-15)14-5-7-18(25)17(10-14)23(32)33/h2-12H,1H3,(H,32,33).
What are the key properties of 2-fluoro-5-[3-[4-(6-methoxy-3-pyridinyl)-6-(trifluoromethyl)pyrimidin-2-yl]phenyl]benzoic acid?
2-fluoro-5-[3-[4-(6-methoxy-3-pyridinyl)-6-(trifluoromethyl)pyrimidin-2-yl]phenyl]benzoic acid has a molecular weight of 469.39 g/mol, XLogP of 5.74, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-5-[3-[4-(6-methoxy-3-pyridinyl)-6-(trifluoromethyl)pyrimidin-2-yl]phenyl]benzoic acid is sourced from PubChem (CID 118577226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).