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

C19H12F5N3O3 — CID 118307661

IUPAC4-(difluoromethoxy)-3-[3-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]benzoic acid
SMILESO=C(O)c1ccc(OC(F)F)c(-c2cccc(Nc3nccc(C(F)(F)F)n3)c2)c1
InChIInChI=1S/C19H12F5N3O3/c20-17(21)30-14-5-4-11(16(28)29)9-13(14)10-2-1-3-12(8-10)26-18-25-7-6-15(27-18)19(22,23)24/h1-9,17H,(H,28,29)(H,25,26,27)
InChIKeyWDVWISQEWGJYQU-UHFFFAOYSA-N
MW425.31 g/mol
LogP5.21
Rot. Bonds6

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

4-(difluoromethoxy)-3-[3-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]benzoic acid (PubChem CID 118307661) has the molecular formula C19H12F5N3O3 and a molecular weight of 425.31 g/mol. Its IUPAC name is 4-(difluoromethoxy)-3-[3-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]benzoic acid.

Molecular Properties

Compound Name4-(difluoromethoxy)-3-[3-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]benzoic acid
PubChem CID118307661
Molecular FormulaC19H12F5N3O3
Molecular Weight425.31 g/mol
Exact Mass425.08
IUPAC Name4-(difluoromethoxy)-3-[3-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]benzoic acid
SMILESO=C(O)c1ccc(OC(F)F)c(-c2cccc(Nc3nccc(C(F)(F)F)n3)c2)c1
InChIInChI=1S/C19H12F5N3O3/c20-17(21)30-14-5-4-11(16(28)29)9-13(14)10-2-1-3-12(8-10)26-18-25-7-6-15(27-18)19(22,23)24/h1-9,17H,(H,28,29)(H,25,26,27)
InChIKeyWDVWISQEWGJYQU-UHFFFAOYSA-N
XLogP5.21
TPSA84.34 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500425.31
LogP ≤ 55.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-(difluoromethoxy)-3-[3-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]benzoic acid?
The IUPAC name of 4-(difluoromethoxy)-3-[3-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]benzoic acid (CID 118307661) is 4-(difluoromethoxy)-3-[3-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]benzoic acid.
What is the SMILES notation for 4-(difluoromethoxy)-3-[3-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]benzoic acid?
The canonical SMILES for 4-(difluoromethoxy)-3-[3-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]benzoic acid is O=C(O)c1ccc(OC(F)F)c(-c2cccc(Nc3nccc(C(F)(F)F)n3)c2)c1.
What is the InChIKey of 4-(difluoromethoxy)-3-[3-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]benzoic acid?
The InChIKey is WDVWISQEWGJYQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H12F5N3O3/c20-17(21)30-14-5-4-11(16(28)29)9-13(14)10-2-1-3-12(8-10)26-18-25-7-6-15(27-18)19(22,23)24/h1-9,17H,(H,28,29)(H,25,26,27).
What are the key properties of 4-(difluoromethoxy)-3-[3-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]benzoic acid?
4-(difluoromethoxy)-3-[3-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]benzoic acid has a molecular weight of 425.31 g/mol, XLogP of 5.21, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(difluoromethoxy)-3-[3-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]benzoic acid is sourced from PubChem (CID 118307661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).