4-[[4-[[1-(4-chlorophenyl)cyclopropyl]amino]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]amino]benzoic acid

C21H17ClF3N5O3 — CID 66765416

IUPAC4-[[4-[[1-(4-chlorophenyl)cyclopropyl]amino]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]amino]benzoic acid
SMILESO=C(O)c1ccc(Nc2nc(NC3(c4ccc(Cl)cc4)CC3)nc(OCC(F)(F)F)n2)cc1
InChIInChI=1S/C21H17ClF3N5O3/c22-14-5-3-13(4-6-14)20(9-10-20)30-18-27-17(28-19(29-18)33-11-21(23,24)25)26-15-7-1-12(2-8-15)16(31)32/h1-8H,9-11H2,(H,31,32)(H2,26,27,28,29,30)
InChIKeyFKYJDMDPNVUPKB-UHFFFAOYSA-N
MW479.85 g/mol
LogP5.01
Rot. Bonds8

About 4-[[4-[[1-(4-chlorophenyl)cyclopropyl]amino]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]amino]benzoic acid

4-[[4-[[1-(4-chlorophenyl)cyclopropyl]amino]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]amino]benzoic acid (PubChem CID 66765416) has the molecular formula C21H17ClF3N5O3 and a molecular weight of 479.85 g/mol. Its IUPAC name is 4-[[4-[[1-(4-chlorophenyl)cyclopropyl]amino]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]amino]benzoic acid.

Molecular Properties

Compound Name4-[[4-[[1-(4-chlorophenyl)cyclopropyl]amino]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]amino]benzoic acid
PubChem CID66765416
Molecular FormulaC21H17ClF3N5O3
Molecular Weight479.85 g/mol
Exact Mass479.10
IUPAC Name4-[[4-[[1-(4-chlorophenyl)cyclopropyl]amino]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]amino]benzoic acid
SMILESO=C(O)c1ccc(Nc2nc(NC3(c4ccc(Cl)cc4)CC3)nc(OCC(F)(F)F)n2)cc1
InChIInChI=1S/C21H17ClF3N5O3/c22-14-5-3-13(4-6-14)20(9-10-20)30-18-27-17(28-19(29-18)33-11-21(23,24)25)26-15-7-1-12(2-8-15)16(31)32/h1-8H,9-11H2,(H,31,32)(H2,26,27,28,29,30)
InChIKeyFKYJDMDPNVUPKB-UHFFFAOYSA-N
XLogP5.01
TPSA109.26 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500479.85
LogP ≤ 55.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 4-[[4-[[1-(4-chlorophenyl)cyclopropyl]amino]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]amino]benzoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-[[4-(4-Chlorophenyl)-6-cyclopropyl-1,3,5-triazin-2-yl]amino]benzoic acid
CID 74221167
4-[[4-(Diethylamino)-6-(2,2,3,3-tetrafluoropropoxy)-1,3,5-triazin-2-yl]amino]benzoic acid
CID 129304811
4-((4-Chloro-6-(phenylamino)-1,3,5-triazin-2-yl)amino)benzoic acid
CID 129858216
4-(4-(4-Carboxybenzylamino)-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-ylamino)benzoic acid
CID 58223008
4,4'-(6-(2,2,2-Trifluoroethoxy)-1,3,5-triazine-2,4-diyl)bis(azanediyl)dibenzoic acid
CID 58223092
Methyl 4-[[4-[[1-(4-chlorophenyl)cyclopropyl]amino]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]amino]benzoate
CID 66766216
Tert-butyl 4-(4-(1-(4-chlorophenyl)cyclopropylamino)-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-ylamino)benzoate
CID 66766356
4-[[4-[(4-Ethenylphenyl)methylamino]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]amino]benzoic acid
CID 67073903
4-[[4-[[1-[3-(4-Aminobutylamino)phenyl]cyclopropyl]amino]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]amino]benzoic acid
CID 67074100
4-(4-(10-Aminodecylamino)-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-ylamino)benzoic acid
CID 67074101
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
4-(4-(8-Aminooctylamino)-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-ylamino)benzoic acid
CID 67074293

Frequently Asked Questions

What is the IUPAC name of 4-[[4-[[1-(4-chlorophenyl)cyclopropyl]amino]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]amino]benzoic acid?
The IUPAC name of 4-[[4-[[1-(4-chlorophenyl)cyclopropyl]amino]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]amino]benzoic acid (CID 66765416) is 4-[[4-[[1-(4-chlorophenyl)cyclopropyl]amino]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]amino]benzoic acid.
What is the SMILES notation for 4-[[4-[[1-(4-chlorophenyl)cyclopropyl]amino]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]amino]benzoic acid?
The canonical SMILES for 4-[[4-[[1-(4-chlorophenyl)cyclopropyl]amino]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]amino]benzoic acid is O=C(O)c1ccc(Nc2nc(NC3(c4ccc(Cl)cc4)CC3)nc(OCC(F)(F)F)n2)cc1.
What is the InChIKey of 4-[[4-[[1-(4-chlorophenyl)cyclopropyl]amino]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]amino]benzoic acid?
The InChIKey is FKYJDMDPNVUPKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17ClF3N5O3/c22-14-5-3-13(4-6-14)20(9-10-20)30-18-27-17(28-19(29-18)33-11-21(23,24)25)26-15-7-1-12(2-8-15)16(31)32/h1-8H,9-11H2,(H,31,32)(H2,26,27,28,29,30).
What are the key properties of 4-[[4-[[1-(4-chlorophenyl)cyclopropyl]amino]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]amino]benzoic acid?
4-[[4-[[1-(4-chlorophenyl)cyclopropyl]amino]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]amino]benzoic acid has a molecular weight of 479.85 g/mol, XLogP of 5.01, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-[[1-(4-chlorophenyl)cyclopropyl]amino]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]amino]benzoic acid is sourced from PubChem (CID 66765416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).