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

C19H11F6N3O3 — CID 118307595

IUPAC4-(trifluoromethoxy)-3-[3-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]benzoic acid
SMILESO=C(O)c1ccc(OC(F)(F)F)c(-c2cccc(Nc3nccc(C(F)(F)F)n3)c2)c1
InChIInChI=1S/C19H11F6N3O3/c20-18(21,22)15-6-7-26-17(28-15)27-12-3-1-2-10(8-12)13-9-11(16(29)30)4-5-14(13)31-19(23,24)25/h1-9H,(H,29,30)(H,26,27,28)
InChIKeyISQCDCPKWTVJND-UHFFFAOYSA-N
MW443.30 g/mol
LogP5.50
Rot. Bonds5

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

4-(trifluoromethoxy)-3-[3-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]benzoic acid (PubChem CID 118307595) has the molecular formula C19H11F6N3O3 and a molecular weight of 443.30 g/mol. Its IUPAC name is 4-(trifluoromethoxy)-3-[3-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]benzoic acid.

Molecular Properties

Compound Name4-(trifluoromethoxy)-3-[3-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]benzoic acid
PubChem CID118307595
Molecular FormulaC19H11F6N3O3
Molecular Weight443.30 g/mol
Exact Mass443.07
IUPAC Name4-(trifluoromethoxy)-3-[3-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]benzoic acid
SMILESO=C(O)c1ccc(OC(F)(F)F)c(-c2cccc(Nc3nccc(C(F)(F)F)n3)c2)c1
InChIInChI=1S/C19H11F6N3O3/c20-18(21,22)15-6-7-26-17(28-15)27-12-3-1-2-10(8-12)13-9-11(16(29)30)4-5-14(13)31-19(23,24)25/h1-9H,(H,29,30)(H,26,27,28)
InChIKeyISQCDCPKWTVJND-UHFFFAOYSA-N
XLogP5.50
TPSA84.34 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500443.30
LogP ≤ 55.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-(trifluoromethoxy)-3-[3-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]benzoic acid?
The IUPAC name of 4-(trifluoromethoxy)-3-[3-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]benzoic acid (CID 118307595) is 4-(trifluoromethoxy)-3-[3-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]benzoic acid.
What is the SMILES notation for 4-(trifluoromethoxy)-3-[3-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]benzoic acid?
The canonical SMILES for 4-(trifluoromethoxy)-3-[3-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]benzoic acid is O=C(O)c1ccc(OC(F)(F)F)c(-c2cccc(Nc3nccc(C(F)(F)F)n3)c2)c1.
What is the InChIKey of 4-(trifluoromethoxy)-3-[3-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]benzoic acid?
The InChIKey is ISQCDCPKWTVJND-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H11F6N3O3/c20-18(21,22)15-6-7-26-17(28-15)27-12-3-1-2-10(8-12)13-9-11(16(29)30)4-5-14(13)31-19(23,24)25/h1-9H,(H,29,30)(H,26,27,28).
What are the key properties of 4-(trifluoromethoxy)-3-[3-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]benzoic acid?
4-(trifluoromethoxy)-3-[3-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]benzoic acid has a molecular weight of 443.30 g/mol, XLogP of 5.50, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(trifluoromethoxy)-3-[3-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]benzoic acid is sourced from PubChem (CID 118307595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).