N-butyl-3-(4-chlorophenyl)-4-[4-(trifluoromethyl)phenyl]-2,3-dihydroazete-2-carboxamide

C21H20ClF3N2O — CID 102005341

IUPACN-butyl-3-(4-chlorophenyl)-4-[4-(trifluoromethyl)phenyl]-2,3-dihydroazete-2-carboxamide
SMILESCCCCNC(=O)C1N=C(c2ccc(C(F)(F)F)cc2)C1c1ccc(Cl)cc1
InChIInChI=1S/C21H20ClF3N2O/c1-2-3-12-26-20(28)19-17(13-6-10-16(22)11-7-13)18(27-19)14-4-8-15(9-5-14)21(23,24)25/h4-11,17,19H,2-3,12H2,1H3,(H,26,28)
InChIKeyZMRPFXVQNCIYOW-UHFFFAOYSA-N
MW408.85 g/mol
LogP5.23
Rot. Bonds6

About N-butyl-3-(4-chlorophenyl)-4-[4-(trifluoromethyl)phenyl]-2,3-dihydroazete-2-carboxamide

N-butyl-3-(4-chlorophenyl)-4-[4-(trifluoromethyl)phenyl]-2,3-dihydroazete-2-carboxamide (PubChem CID 102005341) has the molecular formula C21H20ClF3N2O and a molecular weight of 408.85 g/mol. Its IUPAC name is N-butyl-3-(4-chlorophenyl)-4-[4-(trifluoromethyl)phenyl]-2,3-dihydroazete-2-carboxamide.

Molecular Properties

Compound NameN-butyl-3-(4-chlorophenyl)-4-[4-(trifluoromethyl)phenyl]-2,3-dihydroazete-2-carboxamide
PubChem CID102005341
Molecular FormulaC21H20ClF3N2O
Molecular Weight408.85 g/mol
Exact Mass408.12
IUPAC NameN-butyl-3-(4-chlorophenyl)-4-[4-(trifluoromethyl)phenyl]-2,3-dihydroazete-2-carboxamide
SMILESCCCCNC(=O)C1N=C(c2ccc(C(F)(F)F)cc2)C1c1ccc(Cl)cc1
InChIInChI=1S/C21H20ClF3N2O/c1-2-3-12-26-20(28)19-17(13-6-10-16(22)11-7-13)18(27-19)14-4-8-15(9-5-14)21(23,24)25/h4-11,17,19H,2-3,12H2,1H3,(H,26,28)
InChIKeyZMRPFXVQNCIYOW-UHFFFAOYSA-N
XLogP5.23
TPSA41.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500408.85
LogP ≤ 55.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-butyl-3-(4-chlorophenyl)-4-[4-(trifluoromethyl)phenyl]-2,3-dihydroazete-2-carboxamide?
The IUPAC name of N-butyl-3-(4-chlorophenyl)-4-[4-(trifluoromethyl)phenyl]-2,3-dihydroazete-2-carboxamide (CID 102005341) is N-butyl-3-(4-chlorophenyl)-4-[4-(trifluoromethyl)phenyl]-2,3-dihydroazete-2-carboxamide.
What is the SMILES notation for N-butyl-3-(4-chlorophenyl)-4-[4-(trifluoromethyl)phenyl]-2,3-dihydroazete-2-carboxamide?
The canonical SMILES for N-butyl-3-(4-chlorophenyl)-4-[4-(trifluoromethyl)phenyl]-2,3-dihydroazete-2-carboxamide is CCCCNC(=O)C1N=C(c2ccc(C(F)(F)F)cc2)C1c1ccc(Cl)cc1.
What is the InChIKey of N-butyl-3-(4-chlorophenyl)-4-[4-(trifluoromethyl)phenyl]-2,3-dihydroazete-2-carboxamide?
The InChIKey is ZMRPFXVQNCIYOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20ClF3N2O/c1-2-3-12-26-20(28)19-17(13-6-10-16(22)11-7-13)18(27-19)14-4-8-15(9-5-14)21(23,24)25/h4-11,17,19H,2-3,12H2,1H3,(H,26,28).
What are the key properties of N-butyl-3-(4-chlorophenyl)-4-[4-(trifluoromethyl)phenyl]-2,3-dihydroazete-2-carboxamide?
N-butyl-3-(4-chlorophenyl)-4-[4-(trifluoromethyl)phenyl]-2,3-dihydroazete-2-carboxamide has a molecular weight of 408.85 g/mol, XLogP of 5.23, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-3-(4-chlorophenyl)-4-[4-(trifluoromethyl)phenyl]-2,3-dihydroazete-2-carboxamide is sourced from PubChem (CID 102005341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).