N'-[3-chloro-4-(2,2,2-trifluoroethoxy)phenyl]-N-[(2,4-difluorophenyl)methyl]oxamide

C17H12ClF5N2O3 — CID 167747807

IUPACN'-[3-chloro-4-(2,2,2-trifluoroethoxy)phenyl]-N-[(2,4-difluorophenyl)methyl]oxamide
SMILESO=C(NCc1ccc(F)cc1F)C(=O)Nc1ccc(OCC(F)(F)F)c(Cl)c1
InChIInChI=1S/C17H12ClF5N2O3/c18-12-6-11(3-4-14(12)28-8-17(21,22)23)25-16(27)15(26)24-7-9-1-2-10(19)5-13(9)20/h1-6H,7-8H2,(H,24,26)(H,25,27)
InChIKeyUTAGQCUOLIUWKY-UHFFFAOYSA-N
MW422.74 g/mol
LogP3.81
Rot. Bonds5

About N'-[3-chloro-4-(2,2,2-trifluoroethoxy)phenyl]-N-[(2,4-difluorophenyl)methyl]oxamide

N'-[3-chloro-4-(2,2,2-trifluoroethoxy)phenyl]-N-[(2,4-difluorophenyl)methyl]oxamide (PubChem CID 167747807) has the molecular formula C17H12ClF5N2O3 and a molecular weight of 422.74 g/mol. Its IUPAC name is N'-[3-chloro-4-(2,2,2-trifluoroethoxy)phenyl]-N-[(2,4-difluorophenyl)methyl]oxamide.

Molecular Properties

Compound NameN'-[3-chloro-4-(2,2,2-trifluoroethoxy)phenyl]-N-[(2,4-difluorophenyl)methyl]oxamide
PubChem CID167747807
Molecular FormulaC17H12ClF5N2O3
Molecular Weight422.74 g/mol
Exact Mass422.05
IUPAC NameN'-[3-chloro-4-(2,2,2-trifluoroethoxy)phenyl]-N-[(2,4-difluorophenyl)methyl]oxamide
SMILESO=C(NCc1ccc(F)cc1F)C(=O)Nc1ccc(OCC(F)(F)F)c(Cl)c1
InChIInChI=1S/C17H12ClF5N2O3/c18-12-6-11(3-4-14(12)28-8-17(21,22)23)25-16(27)15(26)24-7-9-1-2-10(19)5-13(9)20/h1-6H,7-8H2,(H,24,26)(H,25,27)
InChIKeyUTAGQCUOLIUWKY-UHFFFAOYSA-N
XLogP3.81
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.74
LogP ≤ 53.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N'-[3-chloro-4-(2,2,2-trifluoroethoxy)phenyl]-N-[(2,4-difluorophenyl)methyl]oxamide?
The IUPAC name of N'-[3-chloro-4-(2,2,2-trifluoroethoxy)phenyl]-N-[(2,4-difluorophenyl)methyl]oxamide (CID 167747807) is N'-[3-chloro-4-(2,2,2-trifluoroethoxy)phenyl]-N-[(2,4-difluorophenyl)methyl]oxamide.
What is the SMILES notation for N'-[3-chloro-4-(2,2,2-trifluoroethoxy)phenyl]-N-[(2,4-difluorophenyl)methyl]oxamide?
The canonical SMILES for N'-[3-chloro-4-(2,2,2-trifluoroethoxy)phenyl]-N-[(2,4-difluorophenyl)methyl]oxamide is O=C(NCc1ccc(F)cc1F)C(=O)Nc1ccc(OCC(F)(F)F)c(Cl)c1.
What is the InChIKey of N'-[3-chloro-4-(2,2,2-trifluoroethoxy)phenyl]-N-[(2,4-difluorophenyl)methyl]oxamide?
The InChIKey is UTAGQCUOLIUWKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12ClF5N2O3/c18-12-6-11(3-4-14(12)28-8-17(21,22)23)25-16(27)15(26)24-7-9-1-2-10(19)5-13(9)20/h1-6H,7-8H2,(H,24,26)(H,25,27).
What are the key properties of N'-[3-chloro-4-(2,2,2-trifluoroethoxy)phenyl]-N-[(2,4-difluorophenyl)methyl]oxamide?
N'-[3-chloro-4-(2,2,2-trifluoroethoxy)phenyl]-N-[(2,4-difluorophenyl)methyl]oxamide has a molecular weight of 422.74 g/mol, XLogP of 3.81, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[3-chloro-4-(2,2,2-trifluoroethoxy)phenyl]-N-[(2,4-difluorophenyl)methyl]oxamide is sourced from PubChem (CID 167747807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).