5-cyclopropyl-2-[[2-[2-(trifluoromethyl)phenyl]pyrimidin-5-yl]amino]benzoic acid

C21H16F3N3O2 — CID 46909501

IUPAC5-cyclopropyl-2-[[2-[2-(trifluoromethyl)phenyl]pyrimidin-5-yl]amino]benzoic acid
SMILESO=C(O)c1cc(C2CC2)ccc1Nc1cnc(-c2ccccc2C(F)(F)F)nc1
InChIInChI=1S/C21H16F3N3O2/c22-21(23,24)17-4-2-1-3-15(17)19-25-10-14(11-26-19)27-18-8-7-13(12-5-6-12)9-16(18)20(28)29/h1-4,7-12,27H,5-6H2,(H,28,29)
InChIKeyVNMMWDKNANTXCR-UHFFFAOYSA-N
MW399.37 g/mol
LogP5.48
Rot. Bonds5

About 5-cyclopropyl-2-[[2-[2-(trifluoromethyl)phenyl]pyrimidin-5-yl]amino]benzoic acid

5-cyclopropyl-2-[[2-[2-(trifluoromethyl)phenyl]pyrimidin-5-yl]amino]benzoic acid (PubChem CID 46909501) has the molecular formula C21H16F3N3O2 and a molecular weight of 399.37 g/mol. Its IUPAC name is 5-cyclopropyl-2-[[2-[2-(trifluoromethyl)phenyl]pyrimidin-5-yl]amino]benzoic acid.

Molecular Properties

Compound Name5-cyclopropyl-2-[[2-[2-(trifluoromethyl)phenyl]pyrimidin-5-yl]amino]benzoic acid
PubChem CID46909501
Molecular FormulaC21H16F3N3O2
Molecular Weight399.37 g/mol
Exact Mass399.12
IUPAC Name5-cyclopropyl-2-[[2-[2-(trifluoromethyl)phenyl]pyrimidin-5-yl]amino]benzoic acid
SMILESO=C(O)c1cc(C2CC2)ccc1Nc1cnc(-c2ccccc2C(F)(F)F)nc1
InChIInChI=1S/C21H16F3N3O2/c22-21(23,24)17-4-2-1-3-15(17)19-25-10-14(11-26-19)27-18-8-7-13(12-5-6-12)9-16(18)20(28)29/h1-4,7-12,27H,5-6H2,(H,28,29)
InChIKeyVNMMWDKNANTXCR-UHFFFAOYSA-N
XLogP5.48
TPSA75.11 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500399.37
LogP ≤ 55.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 5-cyclopropyl-2-[[2-[2-(trifluoromethyl)phenyl]pyrimidin-5-yl]amino]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 5-cyclopropyl-2-[[2-[2-(trifluoromethyl)phenyl]pyrimidin-5-yl]amino]benzoic acid?
The IUPAC name of 5-cyclopropyl-2-[[2-[2-(trifluoromethyl)phenyl]pyrimidin-5-yl]amino]benzoic acid (CID 46909501) is 5-cyclopropyl-2-[[2-[2-(trifluoromethyl)phenyl]pyrimidin-5-yl]amino]benzoic acid.
What is the SMILES notation for 5-cyclopropyl-2-[[2-[2-(trifluoromethyl)phenyl]pyrimidin-5-yl]amino]benzoic acid?
The canonical SMILES for 5-cyclopropyl-2-[[2-[2-(trifluoromethyl)phenyl]pyrimidin-5-yl]amino]benzoic acid is O=C(O)c1cc(C2CC2)ccc1Nc1cnc(-c2ccccc2C(F)(F)F)nc1.
What is the InChIKey of 5-cyclopropyl-2-[[2-[2-(trifluoromethyl)phenyl]pyrimidin-5-yl]amino]benzoic acid?
The InChIKey is VNMMWDKNANTXCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16F3N3O2/c22-21(23,24)17-4-2-1-3-15(17)19-25-10-14(11-26-19)27-18-8-7-13(12-5-6-12)9-16(18)20(28)29/h1-4,7-12,27H,5-6H2,(H,28,29).
What are the key properties of 5-cyclopropyl-2-[[2-[2-(trifluoromethyl)phenyl]pyrimidin-5-yl]amino]benzoic acid?
5-cyclopropyl-2-[[2-[2-(trifluoromethyl)phenyl]pyrimidin-5-yl]amino]benzoic acid has a molecular weight of 399.37 g/mol, XLogP of 5.48, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-cyclopropyl-2-[[2-[2-(trifluoromethyl)phenyl]pyrimidin-5-yl]amino]benzoic acid is sourced from PubChem (CID 46909501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).