methyl 3-chloro-4-[2-[[ethyl-[3-fluoro-5-(trifluoromethyl)benzoyl]amino]carbamoylamino]ethyl]benzoate

C21H20ClF4N3O4 — CID 68730493

IUPACmethyl 3-chloro-4-[2-[[ethyl-[3-fluoro-5-(trifluoromethyl)benzoyl]amino]carbamoylamino]ethyl]benzoate
SMILESCCN(NC(=O)NCCc1ccc(C(=O)OC)cc1Cl)C(=O)c1cc(F)cc(C(F)(F)F)c1
InChIInChI=1S/C21H20ClF4N3O4/c1-3-29(18(30)14-8-15(21(24,25)26)11-16(23)9-14)28-20(32)27-7-6-12-4-5-13(10-17(12)22)19(31)33-2/h4-5,8-11H,3,6-7H2,1-2H3,(H2,27,28,32)
InChIKeyRRLDJBMPFNPYQE-UHFFFAOYSA-N
MW489.85 g/mol
LogP4.20
Rot. Bonds6

About methyl 3-chloro-4-[2-[[ethyl-[3-fluoro-5-(trifluoromethyl)benzoyl]amino]carbamoylamino]ethyl]benzoate

methyl 3-chloro-4-[2-[[ethyl-[3-fluoro-5-(trifluoromethyl)benzoyl]amino]carbamoylamino]ethyl]benzoate (PubChem CID 68730493) has the molecular formula C21H20ClF4N3O4 and a molecular weight of 489.85 g/mol. Its IUPAC name is methyl 3-chloro-4-[2-[[ethyl-[3-fluoro-5-(trifluoromethyl)benzoyl]amino]carbamoylamino]ethyl]benzoate.

Molecular Properties

Compound Namemethyl 3-chloro-4-[2-[[ethyl-[3-fluoro-5-(trifluoromethyl)benzoyl]amino]carbamoylamino]ethyl]benzoate
PubChem CID68730493
Molecular FormulaC21H20ClF4N3O4
Molecular Weight489.85 g/mol
Exact Mass489.11
IUPAC Namemethyl 3-chloro-4-[2-[[ethyl-[3-fluoro-5-(trifluoromethyl)benzoyl]amino]carbamoylamino]ethyl]benzoate
SMILESCCN(NC(=O)NCCc1ccc(C(=O)OC)cc1Cl)C(=O)c1cc(F)cc(C(F)(F)F)c1
InChIInChI=1S/C21H20ClF4N3O4/c1-3-29(18(30)14-8-15(21(24,25)26)11-16(23)9-14)28-20(32)27-7-6-12-4-5-13(10-17(12)22)19(31)33-2/h4-5,8-11H,3,6-7H2,1-2H3,(H2,27,28,32)
InChIKeyRRLDJBMPFNPYQE-UHFFFAOYSA-N
XLogP4.20
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.85
LogP ≤ 54.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

methyl 3-chloro-4-[1-[ethyl-[[[3-fluoro-5-(trifluoromethyl)benzoyl]amino]carbamoyl]amino]ethyl]benzoate
CID 68730490
methyl 4-chloro-3-[2-(4-fluorophenyl)ethylcarbamoylamino]benzoate
CID 108989193
methyl 3-chloro-4-[1-[[1-[[3-fluoro-5-(trifluoromethyl)benzoyl]amino]cyclopropanecarbonyl]amino]ethyl]benzoate
CID 68727718
methyl 3-chloro-4-(isocyanomethyl)benzoate
CID 156627276
methyl 4-chloro-3-(2,2,2-trifluoroethoxy)benzoate
CID 90111403
methyl 3-(4-chlorophenyl)-5-(trifluoromethyl)benzoate
CID 75488414
methyl 4-chloro-3-[[2-[2-(2-fluorophenyl)ethylamino]-2-oxoacetyl]amino]benzoate
CID 108985259
2-chloro-1-[3-fluoro-5-(trifluoromethyl)phenyl]ethanone
CID 130132466
methyl 3-chloro-4-(pyrrolidin-1-ylmethyl)benzoate
CID 21182738
3-[[3-fluoro-5-(trifluoromethyl)benzoyl]-methylamino]propanoic acid
CID 119362318
N-[2-(ethylamino)ethyl]-3-fluoro-5-(trifluoromethyl)benzamide
CID 119509675
methyl 3-chloro-4-[[4-(dipropylamino)butyl-methylamino]methyl]benzoate
CID 67103540

Frequently Asked Questions

What is the IUPAC name of methyl 3-chloro-4-[2-[[ethyl-[3-fluoro-5-(trifluoromethyl)benzoyl]amino]carbamoylamino]ethyl]benzoate?
The IUPAC name of methyl 3-chloro-4-[2-[[ethyl-[3-fluoro-5-(trifluoromethyl)benzoyl]amino]carbamoylamino]ethyl]benzoate (CID 68730493) is methyl 3-chloro-4-[2-[[ethyl-[3-fluoro-5-(trifluoromethyl)benzoyl]amino]carbamoylamino]ethyl]benzoate.
What is the SMILES notation for methyl 3-chloro-4-[2-[[ethyl-[3-fluoro-5-(trifluoromethyl)benzoyl]amino]carbamoylamino]ethyl]benzoate?
The canonical SMILES for methyl 3-chloro-4-[2-[[ethyl-[3-fluoro-5-(trifluoromethyl)benzoyl]amino]carbamoylamino]ethyl]benzoate is CCN(NC(=O)NCCc1ccc(C(=O)OC)cc1Cl)C(=O)c1cc(F)cc(C(F)(F)F)c1.
What is the InChIKey of methyl 3-chloro-4-[2-[[ethyl-[3-fluoro-5-(trifluoromethyl)benzoyl]amino]carbamoylamino]ethyl]benzoate?
The InChIKey is RRLDJBMPFNPYQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20ClF4N3O4/c1-3-29(18(30)14-8-15(21(24,25)26)11-16(23)9-14)28-20(32)27-7-6-12-4-5-13(10-17(12)22)19(31)33-2/h4-5,8-11H,3,6-7H2,1-2H3,(H2,27,28,32).
What are the key properties of methyl 3-chloro-4-[2-[[ethyl-[3-fluoro-5-(trifluoromethyl)benzoyl]amino]carbamoylamino]ethyl]benzoate?
methyl 3-chloro-4-[2-[[ethyl-[3-fluoro-5-(trifluoromethyl)benzoyl]amino]carbamoylamino]ethyl]benzoate has a molecular weight of 489.85 g/mol, XLogP of 4.20, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-chloro-4-[2-[[ethyl-[3-fluoro-5-(trifluoromethyl)benzoyl]amino]carbamoylamino]ethyl]benzoate is sourced from PubChem (CID 68730493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).