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

C22H19ClF3N5O3 — CID 66766216

IUPACmethyl 4-[[4-[[1-(4-chlorophenyl)cyclopropyl]amino]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]amino]benzoate
SMILESCOC(=O)c1ccc(Nc2nc(NC3(c4ccc(Cl)cc4)CC3)nc(OCC(F)(F)F)n2)cc1
InChIInChI=1S/C22H19ClF3N5O3/c1-33-17(32)13-2-8-16(9-3-13)27-18-28-19(30-20(29-18)34-12-22(24,25)26)31-21(10-11-21)14-4-6-15(23)7-5-14/h2-9H,10-12H2,1H3,(H2,27,28,29,30,31)
InChIKeyJKBKVKJANAXRJS-UHFFFAOYSA-N
MW493.87 g/mol
LogP5.10
Rot. Bonds8

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

methyl 4-[[4-[[1-(4-chlorophenyl)cyclopropyl]amino]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]amino]benzoate (PubChem CID 66766216) has the molecular formula C22H19ClF3N5O3 and a molecular weight of 493.87 g/mol. Its IUPAC name is methyl 4-[[4-[[1-(4-chlorophenyl)cyclopropyl]amino]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]amino]benzoate.

Molecular Properties

Compound Namemethyl 4-[[4-[[1-(4-chlorophenyl)cyclopropyl]amino]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]amino]benzoate
PubChem CID66766216
Molecular FormulaC22H19ClF3N5O3
Molecular Weight493.87 g/mol
Exact Mass493.11
IUPAC Namemethyl 4-[[4-[[1-(4-chlorophenyl)cyclopropyl]amino]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]amino]benzoate
SMILESCOC(=O)c1ccc(Nc2nc(NC3(c4ccc(Cl)cc4)CC3)nc(OCC(F)(F)F)n2)cc1
InChIInChI=1S/C22H19ClF3N5O3/c1-33-17(32)13-2-8-16(9-3-13)27-18-28-19(30-20(29-18)34-12-22(24,25)26)31-21(10-11-21)14-4-6-15(23)7-5-14/h2-9H,10-12H2,1H3,(H2,27,28,29,30,31)
InChIKeyJKBKVKJANAXRJS-UHFFFAOYSA-N
XLogP5.10
TPSA98.26 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500493.87
LogP ≤ 55.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[[4-[[1-(4-chlorophenyl)cyclopropyl]amino]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]amino]benzoate?
The IUPAC name of methyl 4-[[4-[[1-(4-chlorophenyl)cyclopropyl]amino]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]amino]benzoate (CID 66766216) is methyl 4-[[4-[[1-(4-chlorophenyl)cyclopropyl]amino]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]amino]benzoate.
What is the SMILES notation for methyl 4-[[4-[[1-(4-chlorophenyl)cyclopropyl]amino]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]amino]benzoate?
The canonical SMILES for methyl 4-[[4-[[1-(4-chlorophenyl)cyclopropyl]amino]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]amino]benzoate is COC(=O)c1ccc(Nc2nc(NC3(c4ccc(Cl)cc4)CC3)nc(OCC(F)(F)F)n2)cc1.
What is the InChIKey of methyl 4-[[4-[[1-(4-chlorophenyl)cyclopropyl]amino]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]amino]benzoate?
The InChIKey is JKBKVKJANAXRJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19ClF3N5O3/c1-33-17(32)13-2-8-16(9-3-13)27-18-28-19(30-20(29-18)34-12-22(24,25)26)31-21(10-11-21)14-4-6-15(23)7-5-14/h2-9H,10-12H2,1H3,(H2,27,28,29,30,31).
What are the key properties of methyl 4-[[4-[[1-(4-chlorophenyl)cyclopropyl]amino]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]amino]benzoate?
methyl 4-[[4-[[1-(4-chlorophenyl)cyclopropyl]amino]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]amino]benzoate has a molecular weight of 493.87 g/mol, XLogP of 5.10, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[4-[[1-(4-chlorophenyl)cyclopropyl]amino]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]amino]benzoate is sourced from PubChem (CID 66766216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).