4-[[4-[2-(trifluoromethyl)anilino]pyrimidin-2-yl]amino]benzoic acid

C18H13F3N4O2 — CID 56587963

IUPAC4-[[4-[2-(trifluoromethyl)anilino]pyrimidin-2-yl]amino]benzoic acid
SMILESO=C(O)c1ccc(Nc2nccc(Nc3ccccc3C(F)(F)F)n2)cc1
InChIInChI=1S/C18H13F3N4O2/c19-18(20,21)13-3-1-2-4-14(13)24-15-9-10-22-17(25-15)23-12-7-5-11(6-8-12)16(26)27/h1-10H,(H,26,27)(H2,22,23,24,25)
InChIKeyQFNWNXOHCUAEBM-UHFFFAOYSA-N
MW374.32 g/mol
LogP4.68
Rot. Bonds5

About 4-[[4-[2-(trifluoromethyl)anilino]pyrimidin-2-yl]amino]benzoic acid

4-[[4-[2-(trifluoromethyl)anilino]pyrimidin-2-yl]amino]benzoic acid (PubChem CID 56587963) has the molecular formula C18H13F3N4O2 and a molecular weight of 374.32 g/mol. Its IUPAC name is 4-[[4-[2-(trifluoromethyl)anilino]pyrimidin-2-yl]amino]benzoic acid.

Molecular Properties

Compound Name4-[[4-[2-(trifluoromethyl)anilino]pyrimidin-2-yl]amino]benzoic acid
PubChem CID56587963
Molecular FormulaC18H13F3N4O2
Molecular Weight374.32 g/mol
Exact Mass374.10
IUPAC Name4-[[4-[2-(trifluoromethyl)anilino]pyrimidin-2-yl]amino]benzoic acid
SMILESO=C(O)c1ccc(Nc2nccc(Nc3ccccc3C(F)(F)F)n2)cc1
InChIInChI=1S/C18H13F3N4O2/c19-18(20,21)13-3-1-2-4-14(13)24-15-9-10-22-17(25-15)23-12-7-5-11(6-8-12)16(26)27/h1-10H,(H,26,27)(H2,22,23,24,25)
InChIKeyQFNWNXOHCUAEBM-UHFFFAOYSA-N
XLogP4.68
TPSA87.14 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.32
LogP ≤ 54.68
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[[4-[2-(trifluoromethyl)anilino]pyrimidin-2-yl]amino]benzoic acid?
The IUPAC name of 4-[[4-[2-(trifluoromethyl)anilino]pyrimidin-2-yl]amino]benzoic acid (CID 56587963) is 4-[[4-[2-(trifluoromethyl)anilino]pyrimidin-2-yl]amino]benzoic acid.
What is the SMILES notation for 4-[[4-[2-(trifluoromethyl)anilino]pyrimidin-2-yl]amino]benzoic acid?
The canonical SMILES for 4-[[4-[2-(trifluoromethyl)anilino]pyrimidin-2-yl]amino]benzoic acid is O=C(O)c1ccc(Nc2nccc(Nc3ccccc3C(F)(F)F)n2)cc1.
What is the InChIKey of 4-[[4-[2-(trifluoromethyl)anilino]pyrimidin-2-yl]amino]benzoic acid?
The InChIKey is QFNWNXOHCUAEBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13F3N4O2/c19-18(20,21)13-3-1-2-4-14(13)24-15-9-10-22-17(25-15)23-12-7-5-11(6-8-12)16(26)27/h1-10H,(H,26,27)(H2,22,23,24,25).
What are the key properties of 4-[[4-[2-(trifluoromethyl)anilino]pyrimidin-2-yl]amino]benzoic acid?
4-[[4-[2-(trifluoromethyl)anilino]pyrimidin-2-yl]amino]benzoic acid has a molecular weight of 374.32 g/mol, XLogP of 4.68, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-[2-(trifluoromethyl)anilino]pyrimidin-2-yl]amino]benzoic acid is sourced from PubChem (CID 56587963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).