4-(difluoromethyl)-3-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]benzoic acid

C20H14F5N3O2 — CID 118307538

IUPAC4-(difluoromethyl)-3-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]benzoic acid
SMILESCc1cc(Nc2nccc(C(F)(F)F)n2)cc(-c2cc(C(=O)O)ccc2C(F)F)c1
InChIInChI=1S/C20H14F5N3O2/c1-10-6-12(15-9-11(18(29)30)2-3-14(15)17(21)22)8-13(7-10)27-19-26-5-4-16(28-19)20(23,24)25/h2-9,17H,1H3,(H,29,30)(H,26,27,28)
InChIKeyUVQVJUNCSWEIKU-UHFFFAOYSA-N
MW423.34 g/mol
LogP5.85
Rot. Bonds5

About 4-(difluoromethyl)-3-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]benzoic acid

4-(difluoromethyl)-3-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]benzoic acid (PubChem CID 118307538) has the molecular formula C20H14F5N3O2 and a molecular weight of 423.34 g/mol. Its IUPAC name is 4-(difluoromethyl)-3-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]benzoic acid.

Molecular Properties

Compound Name4-(difluoromethyl)-3-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]benzoic acid
PubChem CID118307538
Molecular FormulaC20H14F5N3O2
Molecular Weight423.34 g/mol
Exact Mass423.10
IUPAC Name4-(difluoromethyl)-3-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]benzoic acid
SMILESCc1cc(Nc2nccc(C(F)(F)F)n2)cc(-c2cc(C(=O)O)ccc2C(F)F)c1
InChIInChI=1S/C20H14F5N3O2/c1-10-6-12(15-9-11(18(29)30)2-3-14(15)17(21)22)8-13(7-10)27-19-26-5-4-16(28-19)20(23,24)25/h2-9,17H,1H3,(H,29,30)(H,26,27,28)
InChIKeyUVQVJUNCSWEIKU-UHFFFAOYSA-N
XLogP5.85
TPSA75.11 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500423.34
LogP ≤ 55.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-(difluoromethyl)-3-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]benzoic acid?
The IUPAC name of 4-(difluoromethyl)-3-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]benzoic acid (CID 118307538) is 4-(difluoromethyl)-3-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]benzoic acid.
What is the SMILES notation for 4-(difluoromethyl)-3-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]benzoic acid?
The canonical SMILES for 4-(difluoromethyl)-3-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]benzoic acid is Cc1cc(Nc2nccc(C(F)(F)F)n2)cc(-c2cc(C(=O)O)ccc2C(F)F)c1.
What is the InChIKey of 4-(difluoromethyl)-3-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]benzoic acid?
The InChIKey is UVQVJUNCSWEIKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14F5N3O2/c1-10-6-12(15-9-11(18(29)30)2-3-14(15)17(21)22)8-13(7-10)27-19-26-5-4-16(28-19)20(23,24)25/h2-9,17H,1H3,(H,29,30)(H,26,27,28).
What are the key properties of 4-(difluoromethyl)-3-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]benzoic acid?
4-(difluoromethyl)-3-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]benzoic acid has a molecular weight of 423.34 g/mol, XLogP of 5.85, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(difluoromethyl)-3-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]benzoic acid is sourced from PubChem (CID 118307538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).