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

C20H13F3N4O2 — CID 73297066

IUPAC3-cyano-5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]benzoic acid
SMILESCc1cc(Nc2nccc(C(F)(F)F)n2)cc(-c2cc(C#N)cc(C(=O)O)c2)c1
InChIInChI=1S/C20H13F3N4O2/c1-11-4-13(14-6-12(10-24)7-15(8-14)18(28)29)9-16(5-11)26-19-25-3-2-17(27-19)20(21,22)23/h2-9H,1H3,(H,28,29)(H,25,26,27)
InChIKeyIYWBEAYVDVMBRM-UHFFFAOYSA-N
MW398.34 g/mol
LogP4.78
Rot. Bonds4

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

3-cyano-5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]benzoic acid (PubChem CID 73297066) has the molecular formula C20H13F3N4O2 and a molecular weight of 398.34 g/mol. Its IUPAC name is 3-cyano-5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]benzoic acid.

Molecular Properties

Compound Name3-cyano-5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]benzoic acid
PubChem CID73297066
Molecular FormulaC20H13F3N4O2
Molecular Weight398.34 g/mol
Exact Mass398.10
IUPAC Name3-cyano-5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]benzoic acid
SMILESCc1cc(Nc2nccc(C(F)(F)F)n2)cc(-c2cc(C#N)cc(C(=O)O)c2)c1
InChIInChI=1S/C20H13F3N4O2/c1-11-4-13(14-6-12(10-24)7-15(8-14)18(28)29)9-16(5-11)26-19-25-3-2-17(27-19)20(21,22)23/h2-9H,1H3,(H,28,29)(H,25,26,27)
InChIKeyIYWBEAYVDVMBRM-UHFFFAOYSA-N
XLogP4.78
TPSA98.90 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.34
LogP ≤ 54.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-cyano-5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]benzoic acid?
The IUPAC name of 3-cyano-5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]benzoic acid (CID 73297066) is 3-cyano-5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]benzoic acid.
What is the SMILES notation for 3-cyano-5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]benzoic acid?
The canonical SMILES for 3-cyano-5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]benzoic acid is Cc1cc(Nc2nccc(C(F)(F)F)n2)cc(-c2cc(C#N)cc(C(=O)O)c2)c1.
What is the InChIKey of 3-cyano-5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]benzoic acid?
The InChIKey is IYWBEAYVDVMBRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H13F3N4O2/c1-11-4-13(14-6-12(10-24)7-15(8-14)18(28)29)9-16(5-11)26-19-25-3-2-17(27-19)20(21,22)23/h2-9H,1H3,(H,28,29)(H,25,26,27).
What are the key properties of 3-cyano-5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]benzoic acid?
3-cyano-5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]benzoic acid has a molecular weight of 398.34 g/mol, XLogP of 4.78, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyano-5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]benzoic acid is sourced from PubChem (CID 73297066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).