2-ethyl-3-[3-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]benzoic acid

C20H16F3N3O2 — CID 118307569

IUPAC2-ethyl-3-[3-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]benzoic acid
SMILESCCc1c(C(=O)O)cccc1-c1cccc(Nc2nccc(C(F)(F)F)n2)c1
InChIInChI=1S/C20H16F3N3O2/c1-2-14-15(7-4-8-16(14)18(27)28)12-5-3-6-13(11-12)25-19-24-10-9-17(26-19)20(21,22)23/h3-11H,2H2,1H3,(H,27,28)(H,24,25,26)
InChIKeyMFSNXMPZHGHZOW-UHFFFAOYSA-N
MW387.36 g/mol
LogP5.17
Rot. Bonds5

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

2-ethyl-3-[3-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]benzoic acid (PubChem CID 118307569) has the molecular formula C20H16F3N3O2 and a molecular weight of 387.36 g/mol. Its IUPAC name is 2-ethyl-3-[3-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]benzoic acid.

Molecular Properties

Compound Name2-ethyl-3-[3-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]benzoic acid
PubChem CID118307569
Molecular FormulaC20H16F3N3O2
Molecular Weight387.36 g/mol
Exact Mass387.12
IUPAC Name2-ethyl-3-[3-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]benzoic acid
SMILESCCc1c(C(=O)O)cccc1-c1cccc(Nc2nccc(C(F)(F)F)n2)c1
InChIInChI=1S/C20H16F3N3O2/c1-2-14-15(7-4-8-16(14)18(27)28)12-5-3-6-13(11-12)25-19-24-10-9-17(26-19)20(21,22)23/h3-11H,2H2,1H3,(H,27,28)(H,24,25,26)
InChIKeyMFSNXMPZHGHZOW-UHFFFAOYSA-N
XLogP5.17
TPSA75.11 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500387.36
LogP ≤ 55.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 2-ethyl-3-[3-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]benzoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-ethyl-3-[3-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]benzoic acid?
The IUPAC name of 2-ethyl-3-[3-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]benzoic acid (CID 118307569) is 2-ethyl-3-[3-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]benzoic acid.
What is the SMILES notation for 2-ethyl-3-[3-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]benzoic acid?
The canonical SMILES for 2-ethyl-3-[3-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]benzoic acid is CCc1c(C(=O)O)cccc1-c1cccc(Nc2nccc(C(F)(F)F)n2)c1.
What is the InChIKey of 2-ethyl-3-[3-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]benzoic acid?
The InChIKey is MFSNXMPZHGHZOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16F3N3O2/c1-2-14-15(7-4-8-16(14)18(27)28)12-5-3-6-13(11-12)25-19-24-10-9-17(26-19)20(21,22)23/h3-11H,2H2,1H3,(H,27,28)(H,24,25,26).
What are the key properties of 2-ethyl-3-[3-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]benzoic acid?
2-ethyl-3-[3-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]benzoic acid has a molecular weight of 387.36 g/mol, XLogP of 5.17, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-3-[3-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]benzoic acid is sourced from PubChem (CID 118307569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).