1-N-butyl-4-N-[2-chloro-5-(trifluoromethyl)phenyl]benzene-1,4-dicarboxamide

C19H18ClF3N2O2 — CID 109043789

IUPAC1-N-butyl-4-N-[2-chloro-5-(trifluoromethyl)phenyl]benzene-1,4-dicarboxamide
SMILESCCCCNC(=O)c1ccc(C(=O)Nc2cc(C(F)(F)F)ccc2Cl)cc1
InChIInChI=1S/C19H18ClF3N2O2/c1-2-3-10-24-17(26)12-4-6-13(7-5-12)18(27)25-16-11-14(19(21,22)23)8-9-15(16)20/h4-9,11H,2-3,10H2,1H3,(H,24,26)(H,25,27)
InChIKeyCZENXUFXYJEFQW-UHFFFAOYSA-N
MW398.81 g/mol
LogP5.14
Rot. Bonds6

About 1-N-butyl-4-N-[2-chloro-5-(trifluoromethyl)phenyl]benzene-1,4-dicarboxamide

1-N-butyl-4-N-[2-chloro-5-(trifluoromethyl)phenyl]benzene-1,4-dicarboxamide (PubChem CID 109043789) has the molecular formula C19H18ClF3N2O2 and a molecular weight of 398.81 g/mol. Its IUPAC name is 1-N-butyl-4-N-[2-chloro-5-(trifluoromethyl)phenyl]benzene-1,4-dicarboxamide.

Molecular Properties

Compound Name1-N-butyl-4-N-[2-chloro-5-(trifluoromethyl)phenyl]benzene-1,4-dicarboxamide
PubChem CID109043789
Molecular FormulaC19H18ClF3N2O2
Molecular Weight398.81 g/mol
Exact Mass398.10
IUPAC Name1-N-butyl-4-N-[2-chloro-5-(trifluoromethyl)phenyl]benzene-1,4-dicarboxamide
SMILESCCCCNC(=O)c1ccc(C(=O)Nc2cc(C(F)(F)F)ccc2Cl)cc1
InChIInChI=1S/C19H18ClF3N2O2/c1-2-3-10-24-17(26)12-4-6-13(7-5-12)18(27)25-16-11-14(19(21,22)23)8-9-15(16)20/h4-9,11H,2-3,10H2,1H3,(H,24,26)(H,25,27)
InChIKeyCZENXUFXYJEFQW-UHFFFAOYSA-N
XLogP5.14
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500398.81
LogP ≤ 55.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-N-butyl-1-N'-[2-chloro-5-(trifluoromethyl)phenyl]cyclopropane-1,1-dicarboxamide
CID 108971123
1-N-butyl-4-N-[3-(trifluoromethyl)phenyl]benzene-1,4-dicarboxamide
CID 109043779
methyl 4-[[2-chloro-5-(trifluoromethyl)phenyl]carbamoyl]benzoate
CID 54787072
1-N-butyl-4-N-(2,4-dichlorophenyl)benzene-1,4-dicarboxamide
CID 109043816
N-[2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxoethyl]-4-methylbenzamide
CID 113000065
1-N-butyl-3-N-(2,5-dichlorophenyl)benzene-1,3-dicarboxamide
CID 109051226
6-(butylamino)-N-[2-chloro-5-(trifluoromethyl)phenyl]-2-methylpyrimidine-4-carboxamide
CID 109361692
N-[3-[2-chloro-5-(trifluoromethyl)anilino]-3-oxopropyl]benzamide
CID 17154442
1-N-butyl-4-N-(3,4-dichlorophenyl)benzene-1,4-dicarboxamide
CID 109043815
N-butyl-4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]benzamide
CID 139036224
N-[2-chloro-5-(trifluoromethyl)phenyl]-4-(2-methylpropanoylamino)benzamide
CID 1214413
1-N-butyl-3-N-(2-chlorophenyl)benzene-1,3-dicarboxamide
CID 109051163

Frequently Asked Questions

What is the IUPAC name of 1-N-butyl-4-N-[2-chloro-5-(trifluoromethyl)phenyl]benzene-1,4-dicarboxamide?
The IUPAC name of 1-N-butyl-4-N-[2-chloro-5-(trifluoromethyl)phenyl]benzene-1,4-dicarboxamide (CID 109043789) is 1-N-butyl-4-N-[2-chloro-5-(trifluoromethyl)phenyl]benzene-1,4-dicarboxamide.
What is the SMILES notation for 1-N-butyl-4-N-[2-chloro-5-(trifluoromethyl)phenyl]benzene-1,4-dicarboxamide?
The canonical SMILES for 1-N-butyl-4-N-[2-chloro-5-(trifluoromethyl)phenyl]benzene-1,4-dicarboxamide is CCCCNC(=O)c1ccc(C(=O)Nc2cc(C(F)(F)F)ccc2Cl)cc1.
What is the InChIKey of 1-N-butyl-4-N-[2-chloro-5-(trifluoromethyl)phenyl]benzene-1,4-dicarboxamide?
The InChIKey is CZENXUFXYJEFQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18ClF3N2O2/c1-2-3-10-24-17(26)12-4-6-13(7-5-12)18(27)25-16-11-14(19(21,22)23)8-9-15(16)20/h4-9,11H,2-3,10H2,1H3,(H,24,26)(H,25,27).
What are the key properties of 1-N-butyl-4-N-[2-chloro-5-(trifluoromethyl)phenyl]benzene-1,4-dicarboxamide?
1-N-butyl-4-N-[2-chloro-5-(trifluoromethyl)phenyl]benzene-1,4-dicarboxamide has a molecular weight of 398.81 g/mol, XLogP of 5.14, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N-butyl-4-N-[2-chloro-5-(trifluoromethyl)phenyl]benzene-1,4-dicarboxamide is sourced from PubChem (CID 109043789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).