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

C19H11F3N4O2 — CID 73294966

IUPAC3-cyano-5-[3-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]benzoic acid
SMILESN#Cc1cc(C(=O)O)cc(-c2cccc(Nc3nccc(C(F)(F)F)n3)c2)c1
InChIInChI=1S/C19H11F3N4O2/c20-19(21,22)16-4-5-24-18(26-16)25-15-3-1-2-12(9-15)13-6-11(10-23)7-14(8-13)17(27)28/h1-9H,(H,27,28)(H,24,25,26)
InChIKeyRTOPKVYJUWSIGT-UHFFFAOYSA-N
MW384.32 g/mol
LogP4.48
Rot. Bonds4

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

3-cyano-5-[3-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]benzoic acid (PubChem CID 73294966) has the molecular formula C19H11F3N4O2 and a molecular weight of 384.32 g/mol. Its IUPAC name is 3-cyano-5-[3-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]benzoic acid.

Molecular Properties

Compound Name3-cyano-5-[3-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]benzoic acid
PubChem CID73294966
Molecular FormulaC19H11F3N4O2
Molecular Weight384.32 g/mol
Exact Mass384.08
IUPAC Name3-cyano-5-[3-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]benzoic acid
SMILESN#Cc1cc(C(=O)O)cc(-c2cccc(Nc3nccc(C(F)(F)F)n3)c2)c1
InChIInChI=1S/C19H11F3N4O2/c20-19(21,22)16-4-5-24-18(26-16)25-15-3-1-2-12(9-15)13-6-11(10-23)7-14(8-13)17(27)28/h1-9H,(H,27,28)(H,24,25,26)
InChIKeyRTOPKVYJUWSIGT-UHFFFAOYSA-N
XLogP4.48
TPSA98.90 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.32
LogP ≤ 54.48
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-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]benzoic acid?
The IUPAC name of 3-cyano-5-[3-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]benzoic acid (CID 73294966) is 3-cyano-5-[3-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]benzoic acid.
What is the SMILES notation for 3-cyano-5-[3-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]benzoic acid?
The canonical SMILES for 3-cyano-5-[3-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]benzoic acid is N#Cc1cc(C(=O)O)cc(-c2cccc(Nc3nccc(C(F)(F)F)n3)c2)c1.
What is the InChIKey of 3-cyano-5-[3-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]benzoic acid?
The InChIKey is RTOPKVYJUWSIGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H11F3N4O2/c20-19(21,22)16-4-5-24-18(26-16)25-15-3-1-2-12(9-15)13-6-11(10-23)7-14(8-13)17(27)28/h1-9H,(H,27,28)(H,24,25,26).
What are the key properties of 3-cyano-5-[3-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]benzoic acid?
3-cyano-5-[3-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]benzoic acid has a molecular weight of 384.32 g/mol, XLogP of 4.48, 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-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]benzoic acid is sourced from PubChem (CID 73294966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).