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

C22H20F3N3O2 — CID 118307611

IUPAC3-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-2-propylbenzoic acid
SMILESCCCc1c(C(=O)O)cccc1-c1cc(C)cc(Nc2nccc(C(F)(F)F)n2)c1
InChIInChI=1S/C22H20F3N3O2/c1-3-5-17-16(6-4-7-18(17)20(29)30)14-10-13(2)11-15(12-14)27-21-26-9-8-19(28-21)22(23,24)25/h4,6-12H,3,5H2,1-2H3,(H,29,30)(H,26,27,28)
InChIKeyYDBFOQMEZYCEGN-UHFFFAOYSA-N
MW415.42 g/mol
LogP5.87
Rot. Bonds6

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

3-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-2-propylbenzoic acid (PubChem CID 118307611) has the molecular formula C22H20F3N3O2 and a molecular weight of 415.42 g/mol. Its IUPAC name is 3-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-2-propylbenzoic acid.

Molecular Properties

Compound Name3-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-2-propylbenzoic acid
PubChem CID118307611
Molecular FormulaC22H20F3N3O2
Molecular Weight415.42 g/mol
Exact Mass415.15
IUPAC Name3-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-2-propylbenzoic acid
SMILESCCCc1c(C(=O)O)cccc1-c1cc(C)cc(Nc2nccc(C(F)(F)F)n2)c1
InChIInChI=1S/C22H20F3N3O2/c1-3-5-17-16(6-4-7-18(17)20(29)30)14-10-13(2)11-15(12-14)27-21-26-9-8-19(28-21)22(23,24)25/h4,6-12H,3,5H2,1-2H3,(H,29,30)(H,26,27,28)
InChIKeyYDBFOQMEZYCEGN-UHFFFAOYSA-N
XLogP5.87
TPSA75.11 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500415.42
LogP ≤ 55.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-2-propylbenzoic acid?
The IUPAC name of 3-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-2-propylbenzoic acid (CID 118307611) is 3-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-2-propylbenzoic acid.
What is the SMILES notation for 3-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-2-propylbenzoic acid?
The canonical SMILES for 3-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-2-propylbenzoic acid is CCCc1c(C(=O)O)cccc1-c1cc(C)cc(Nc2nccc(C(F)(F)F)n2)c1.
What is the InChIKey of 3-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-2-propylbenzoic acid?
The InChIKey is YDBFOQMEZYCEGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20F3N3O2/c1-3-5-17-16(6-4-7-18(17)20(29)30)14-10-13(2)11-15(12-14)27-21-26-9-8-19(28-21)22(23,24)25/h4,6-12H,3,5H2,1-2H3,(H,29,30)(H,26,27,28).
What are the key properties of 3-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-2-propylbenzoic acid?
3-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-2-propylbenzoic acid has a molecular weight of 415.42 g/mol, XLogP of 5.87, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-2-propylbenzoic acid is sourced from PubChem (CID 118307611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).