4-[[4-[4-[(2-methylpropan-2-yl)oxycarbonyl]anilino]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]amino]benzoic acid

C23H22F3N5O5 — CID 67074271

IUPAC4-[[4-[4-[(2-methylpropan-2-yl)oxycarbonyl]anilino]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]amino]benzoic acid
SMILESCC(C)(C)OC(=O)c1ccc(Nc2nc(Nc3ccc(C(=O)O)cc3)nc(OCC(F)(F)F)n2)cc1
InChIInChI=1S/C23H22F3N5O5/c1-22(2,3)36-18(34)14-6-10-16(11-7-14)28-20-29-19(30-21(31-20)35-12-23(24,25)26)27-15-8-4-13(5-9-15)17(32)33/h4-11H,12H2,1-3H3,(H,32,33)(H2,27,28,29,30,31)
InChIKeyZUTLKILZMDRTEM-UHFFFAOYSA-N
MW505.45 g/mol
LogP4.95
Rot. Bonds8

About 4-[[4-[4-[(2-methylpropan-2-yl)oxycarbonyl]anilino]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]amino]benzoic acid

4-[[4-[4-[(2-methylpropan-2-yl)oxycarbonyl]anilino]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]amino]benzoic acid (PubChem CID 67074271) has the molecular formula C23H22F3N5O5 and a molecular weight of 505.45 g/mol. Its IUPAC name is 4-[[4-[4-[(2-methylpropan-2-yl)oxycarbonyl]anilino]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]amino]benzoic acid.

Molecular Properties

Compound Name4-[[4-[4-[(2-methylpropan-2-yl)oxycarbonyl]anilino]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]amino]benzoic acid
PubChem CID67074271
Molecular FormulaC23H22F3N5O5
Molecular Weight505.45 g/mol
Exact Mass505.16
IUPAC Name4-[[4-[4-[(2-methylpropan-2-yl)oxycarbonyl]anilino]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]amino]benzoic acid
SMILESCC(C)(C)OC(=O)c1ccc(Nc2nc(Nc3ccc(C(=O)O)cc3)nc(OCC(F)(F)F)n2)cc1
InChIInChI=1S/C23H22F3N5O5/c1-22(2,3)36-18(34)14-6-10-16(11-7-14)28-20-29-19(30-21(31-20)35-12-23(24,25)26)27-15-8-4-13(5-9-15)17(32)33/h4-11H,12H2,1-3H3,(H,32,33)(H2,27,28,29,30,31)
InChIKeyZUTLKILZMDRTEM-UHFFFAOYSA-N
XLogP4.95
TPSA135.56 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500505.45
LogP ≤ 54.95
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Related Compounds

CID 159201
CID 159201
CID 9810816
CID 9810816
CID 66765416
CID 66765416
CID 129285916
CID 129285916
CID 16810774
CID 16810774
CID 129304811
CID 129304811
CID 18580234
CID 18580234
CID 15883640
CID 15883640
CID 71588873
CID 71588873
CID 71588892
CID 71588892
CID 129858307
CID 129858307
CID 172453154
CID 172453154

Frequently Asked Questions

What is the IUPAC name of 4-[[4-[4-[(2-methylpropan-2-yl)oxycarbonyl]anilino]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]amino]benzoic acid?
The IUPAC name of 4-[[4-[4-[(2-methylpropan-2-yl)oxycarbonyl]anilino]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]amino]benzoic acid (CID 67074271) is 4-[[4-[4-[(2-methylpropan-2-yl)oxycarbonyl]anilino]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]amino]benzoic acid.
What is the SMILES notation for 4-[[4-[4-[(2-methylpropan-2-yl)oxycarbonyl]anilino]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]amino]benzoic acid?
The canonical SMILES for 4-[[4-[4-[(2-methylpropan-2-yl)oxycarbonyl]anilino]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]amino]benzoic acid is CC(C)(C)OC(=O)c1ccc(Nc2nc(Nc3ccc(C(=O)O)cc3)nc(OCC(F)(F)F)n2)cc1.
What is the InChIKey of 4-[[4-[4-[(2-methylpropan-2-yl)oxycarbonyl]anilino]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]amino]benzoic acid?
The InChIKey is ZUTLKILZMDRTEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22F3N5O5/c1-22(2,3)36-18(34)14-6-10-16(11-7-14)28-20-29-19(30-21(31-20)35-12-23(24,25)26)27-15-8-4-13(5-9-15)17(32)33/h4-11H,12H2,1-3H3,(H,32,33)(H2,27,28,29,30,31).
What are the key properties of 4-[[4-[4-[(2-methylpropan-2-yl)oxycarbonyl]anilino]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]amino]benzoic acid?
4-[[4-[4-[(2-methylpropan-2-yl)oxycarbonyl]anilino]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]amino]benzoic acid has a molecular weight of 505.45 g/mol, XLogP of 4.95, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-[4-[(2-methylpropan-2-yl)oxycarbonyl]anilino]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]amino]benzoic acid is sourced from PubChem (CID 67074271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).