4-[[4-[[2-phenyl-2-(2,2,2-trifluoroacetyl)oxyethyl]amino]pyrimidin-2-yl]amino]benzoic acid

C21H17F3N4O4 — CID 69194327

IUPAC4-[[4-[[2-phenyl-2-(2,2,2-trifluoroacetyl)oxyethyl]amino]pyrimidin-2-yl]amino]benzoic acid
SMILESO=C(O)c1ccc(Nc2nccc(NCC(OC(=O)C(F)(F)F)c3ccccc3)n2)cc1
InChIInChI=1S/C21H17F3N4O4/c22-21(23,24)19(31)32-16(13-4-2-1-3-5-13)12-26-17-10-11-25-20(28-17)27-15-8-6-14(7-9-15)18(29)30/h1-11,16H,12H2,(H,29,30)(H2,25,26,27,28)
InChIKeyDMEDDHFFFMOIQE-UHFFFAOYSA-N
MW446.39 g/mol
LogP4.18
Rot. Bonds8

About 4-[[4-[[2-phenyl-2-(2,2,2-trifluoroacetyl)oxyethyl]amino]pyrimidin-2-yl]amino]benzoic acid

4-[[4-[[2-phenyl-2-(2,2,2-trifluoroacetyl)oxyethyl]amino]pyrimidin-2-yl]amino]benzoic acid (PubChem CID 69194327) has the molecular formula C21H17F3N4O4 and a molecular weight of 446.39 g/mol. Its IUPAC name is 4-[[4-[[2-phenyl-2-(2,2,2-trifluoroacetyl)oxyethyl]amino]pyrimidin-2-yl]amino]benzoic acid.

Molecular Properties

Compound Name4-[[4-[[2-phenyl-2-(2,2,2-trifluoroacetyl)oxyethyl]amino]pyrimidin-2-yl]amino]benzoic acid
PubChem CID69194327
Molecular FormulaC21H17F3N4O4
Molecular Weight446.39 g/mol
Exact Mass446.12
IUPAC Name4-[[4-[[2-phenyl-2-(2,2,2-trifluoroacetyl)oxyethyl]amino]pyrimidin-2-yl]amino]benzoic acid
SMILESO=C(O)c1ccc(Nc2nccc(NCC(OC(=O)C(F)(F)F)c3ccccc3)n2)cc1
InChIInChI=1S/C21H17F3N4O4/c22-21(23,24)19(31)32-16(13-4-2-1-3-5-13)12-26-17-10-11-25-20(28-17)27-15-8-6-14(7-9-15)18(29)30/h1-11,16H,12H2,(H,29,30)(H2,25,26,27,28)
InChIKeyDMEDDHFFFMOIQE-UHFFFAOYSA-N
XLogP4.18
TPSA113.44 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.39
LogP ≤ 54.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[[4-[[2-phenyl-2-(2,2,2-trifluoroacetyl)oxyethyl]amino]pyrimidin-2-yl]amino]benzoic acid?
The IUPAC name of 4-[[4-[[2-phenyl-2-(2,2,2-trifluoroacetyl)oxyethyl]amino]pyrimidin-2-yl]amino]benzoic acid (CID 69194327) is 4-[[4-[[2-phenyl-2-(2,2,2-trifluoroacetyl)oxyethyl]amino]pyrimidin-2-yl]amino]benzoic acid.
What is the SMILES notation for 4-[[4-[[2-phenyl-2-(2,2,2-trifluoroacetyl)oxyethyl]amino]pyrimidin-2-yl]amino]benzoic acid?
The canonical SMILES for 4-[[4-[[2-phenyl-2-(2,2,2-trifluoroacetyl)oxyethyl]amino]pyrimidin-2-yl]amino]benzoic acid is O=C(O)c1ccc(Nc2nccc(NCC(OC(=O)C(F)(F)F)c3ccccc3)n2)cc1.
What is the InChIKey of 4-[[4-[[2-phenyl-2-(2,2,2-trifluoroacetyl)oxyethyl]amino]pyrimidin-2-yl]amino]benzoic acid?
The InChIKey is DMEDDHFFFMOIQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17F3N4O4/c22-21(23,24)19(31)32-16(13-4-2-1-3-5-13)12-26-17-10-11-25-20(28-17)27-15-8-6-14(7-9-15)18(29)30/h1-11,16H,12H2,(H,29,30)(H2,25,26,27,28).
What are the key properties of 4-[[4-[[2-phenyl-2-(2,2,2-trifluoroacetyl)oxyethyl]amino]pyrimidin-2-yl]amino]benzoic acid?
4-[[4-[[2-phenyl-2-(2,2,2-trifluoroacetyl)oxyethyl]amino]pyrimidin-2-yl]amino]benzoic acid has a molecular weight of 446.39 g/mol, XLogP of 4.18, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-[[2-phenyl-2-(2,2,2-trifluoroacetyl)oxyethyl]amino]pyrimidin-2-yl]amino]benzoic acid is sourced from PubChem (CID 69194327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).