4-[[4-[[1-(4-chlorophenyl)cyclopropyl]amino]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]amino]-N-[2-[(2-methoxy-3,4-dioxocyclobuten-1-yl)amino]ethyl]benzamide;methyl formate

C30H29ClF3N7O7 — CID 144674533

IUPAC4-[[4-[[1-(4-chlorophenyl)cyclopropyl]amino]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]amino]-N-[2-[(2-methoxy-3,4-dioxocyclobuten-1-yl)amino]ethyl]benzamide;methyl formate
SMILESCOC=O.COc1c(NCCNC(=O)c2ccc(Nc3nc(NC4(c5ccc(Cl)cc5)CC4)nc(OCC(F)(F)F)n3)cc2)c(=O)c1=O
InChIInChI=1S/C28H25ClF3N7O5.C2H4O2/c1-43-22-19(20(40)21(22)41)33-12-13-34-23(42)15-2-8-18(9-3-15)35-24-36-25(38-26(37-24)44-14-28(30,31)32)39-27(10-11-27)16-4-6-17(29)7-5-16;1-4-2-3/h2-9,33H,10-14H2,1H3,(H,34,42)(H2,35,36,37,38,39);2H,1H3
InChIKeyVXOCSLACBIUISB-UHFFFAOYSA-N
MW692.05 g/mol
LogP3.55
Rot. Bonds14

About 4-[[4-[[1-(4-chlorophenyl)cyclopropyl]amino]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]amino]-N-[2-[(2-methoxy-3,4-dioxocyclobuten-1-yl)amino]ethyl]benzamide;methyl formate

4-[[4-[[1-(4-chlorophenyl)cyclopropyl]amino]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]amino]-N-[2-[(2-methoxy-3,4-dioxocyclobuten-1-yl)amino]ethyl]benzamide;methyl formate (PubChem CID 144674533) has the molecular formula C30H29ClF3N7O7 and a molecular weight of 692.05 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]-N-[2-[(2-methoxy-3,4-dioxocyclobuten-1-yl)amino]ethyl]benzamide;methyl formate.

Molecular Properties

Compound Name4-[[4-[[1-(4-chlorophenyl)cyclopropyl]amino]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]amino]-N-[2-[(2-methoxy-3,4-dioxocyclobuten-1-yl)amino]ethyl]benzamide;methyl formate
PubChem CID144674533
Molecular FormulaC30H29ClF3N7O7
Molecular Weight692.05 g/mol
Exact Mass691.18
IUPAC Name4-[[4-[[1-(4-chlorophenyl)cyclopropyl]amino]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]amino]-N-[2-[(2-methoxy-3,4-dioxocyclobuten-1-yl)amino]ethyl]benzamide;methyl formate
SMILESCOC=O.COc1c(NCCNC(=O)c2ccc(Nc3nc(NC4(c5ccc(Cl)cc5)CC4)nc(OCC(F)(F)F)n3)cc2)c(=O)c1=O
InChIInChI=1S/C28H25ClF3N7O5.C2H4O2/c1-43-22-19(20(40)21(22)41)33-12-13-34-23(42)15-2-8-18(9-3-15)35-24-36-25(38-26(37-24)44-14-28(30,31)32)39-27(10-11-27)16-4-6-17(29)7-5-16;1-4-2-3/h2-9,33H,10-14H2,1H3,(H,34,42)(H2,35,36,37,38,39);2H,1H3
InChIKeyVXOCSLACBIUISB-UHFFFAOYSA-N
XLogP3.55
TPSA182.76 Ų
H-Bond Donors4
H-Bond Acceptors13
Rotatable Bonds14
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500692.05
LogP ≤ 53.55
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

Analyze 4-[[4-[[1-(4-chlorophenyl)cyclopropyl]amino]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]amino]-N-[2-[(2-methoxy-3,4-dioxocyclobuten-1-yl)amino]ethyl]benzamide;methyl formate with MolForge

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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]-N-[2-[(2-methoxy-3,4-dioxocyclobuten-1-yl)amino]ethyl]benzamide;methyl formate?
The IUPAC name of 4-[[4-[[1-(4-chlorophenyl)cyclopropyl]amino]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]amino]-N-[2-[(2-methoxy-3,4-dioxocyclobuten-1-yl)amino]ethyl]benzamide;methyl formate (CID 144674533) is 4-[[4-[[1-(4-chlorophenyl)cyclopropyl]amino]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]amino]-N-[2-[(2-methoxy-3,4-dioxocyclobuten-1-yl)amino]ethyl]benzamide;methyl formate.
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]-N-[2-[(2-methoxy-3,4-dioxocyclobuten-1-yl)amino]ethyl]benzamide;methyl formate?
The canonical SMILES for 4-[[4-[[1-(4-chlorophenyl)cyclopropyl]amino]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]amino]-N-[2-[(2-methoxy-3,4-dioxocyclobuten-1-yl)amino]ethyl]benzamide;methyl formate is COC=O.COc1c(NCCNC(=O)c2ccc(Nc3nc(NC4(c5ccc(Cl)cc5)CC4)nc(OCC(F)(F)F)n3)cc2)c(=O)c1=O.
What is the InChIKey of 4-[[4-[[1-(4-chlorophenyl)cyclopropyl]amino]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]amino]-N-[2-[(2-methoxy-3,4-dioxocyclobuten-1-yl)amino]ethyl]benzamide;methyl formate?
The InChIKey is VXOCSLACBIUISB-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25ClF3N7O5.C2H4O2/c1-43-22-19(20(40)21(22)41)33-12-13-34-23(42)15-2-8-18(9-3-15)35-24-36-25(38-26(37-24)44-14-28(30,31)32)39-27(10-11-27)16-4-6-17(29)7-5-16;1-4-2-3/h2-9,33H,10-14H2,1H3,(H,34,42)(H2,35,36,37,38,39);2H,1H3.
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]-N-[2-[(2-methoxy-3,4-dioxocyclobuten-1-yl)amino]ethyl]benzamide;methyl formate?
4-[[4-[[1-(4-chlorophenyl)cyclopropyl]amino]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]amino]-N-[2-[(2-methoxy-3,4-dioxocyclobuten-1-yl)amino]ethyl]benzamide;methyl formate has a molecular weight of 692.05 g/mol, XLogP of 3.55, 14 rotatable bonds, 4 hydrogen bond donors, and 13 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]-N-[2-[(2-methoxy-3,4-dioxocyclobuten-1-yl)amino]ethyl]benzamide;methyl formate is sourced from PubChem (CID 144674533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).