2-[butyl-[N-cyano-N'-[[4-(trifluoromethyl)phenyl]methyl]carbamimidoyl]amino]-N-[(4-chlorophenyl)methyl]-N-methylacetamide

C24H27ClF3N5O — CID 89299871

IUPAC2-[butyl-[N-cyano-N'-[[4-(trifluoromethyl)phenyl]methyl]carbamimidoyl]amino]-N-[(4-chlorophenyl)methyl]-N-methylacetamide
SMILESCCCCN(CC(=O)N(C)Cc1ccc(Cl)cc1)/C(=N/Cc1ccc(C(F)(F)F)cc1)NC#N
InChIInChI=1S/C24H27ClF3N5O/c1-3-4-13-33(16-22(34)32(2)15-19-7-11-21(25)12-8-19)23(31-17-29)30-14-18-5-9-20(10-6-18)24(26,27)28/h5-12H,3-4,13-16H2,1-2H3,(H,30,31)
InChIKeyGPIJGYBUJSGBGJ-UHFFFAOYSA-N
MW493.96 g/mol
LogP5.05
Rot. Bonds9

About 2-[butyl-[N-cyano-N'-[[4-(trifluoromethyl)phenyl]methyl]carbamimidoyl]amino]-N-[(4-chlorophenyl)methyl]-N-methylacetamide

2-[butyl-[N-cyano-N'-[[4-(trifluoromethyl)phenyl]methyl]carbamimidoyl]amino]-N-[(4-chlorophenyl)methyl]-N-methylacetamide (PubChem CID 89299871) has the molecular formula C24H27ClF3N5O and a molecular weight of 493.96 g/mol. Its IUPAC name is 2-[butyl-[N-cyano-N'-[[4-(trifluoromethyl)phenyl]methyl]carbamimidoyl]amino]-N-[(4-chlorophenyl)methyl]-N-methylacetamide.

Molecular Properties

Compound Name2-[butyl-[N-cyano-N'-[[4-(trifluoromethyl)phenyl]methyl]carbamimidoyl]amino]-N-[(4-chlorophenyl)methyl]-N-methylacetamide
PubChem CID89299871
Molecular FormulaC24H27ClF3N5O
Molecular Weight493.96 g/mol
Exact Mass493.19
IUPAC Name2-[butyl-[N-cyano-N'-[[4-(trifluoromethyl)phenyl]methyl]carbamimidoyl]amino]-N-[(4-chlorophenyl)methyl]-N-methylacetamide
SMILESCCCCN(CC(=O)N(C)Cc1ccc(Cl)cc1)/C(=N/Cc1ccc(C(F)(F)F)cc1)NC#N
InChIInChI=1S/C24H27ClF3N5O/c1-3-4-13-33(16-22(34)32(2)15-19-7-11-21(25)12-8-19)23(31-17-29)30-14-18-5-9-20(10-6-18)24(26,27)28/h5-12H,3-4,13-16H2,1-2H3,(H,30,31)
InChIKeyGPIJGYBUJSGBGJ-UHFFFAOYSA-N
XLogP5.05
TPSA71.73 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500493.96
LogP ≤ 55.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'enamine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[butyl-[N-cyano-N'-[[4-(trifluoromethyl)phenyl]methyl]carbamimidoyl]amino]-N-[(4-chlorophenyl)methyl]-N-methylacetamide?
The IUPAC name of 2-[butyl-[N-cyano-N'-[[4-(trifluoromethyl)phenyl]methyl]carbamimidoyl]amino]-N-[(4-chlorophenyl)methyl]-N-methylacetamide (CID 89299871) is 2-[butyl-[N-cyano-N'-[[4-(trifluoromethyl)phenyl]methyl]carbamimidoyl]amino]-N-[(4-chlorophenyl)methyl]-N-methylacetamide.
What is the SMILES notation for 2-[butyl-[N-cyano-N'-[[4-(trifluoromethyl)phenyl]methyl]carbamimidoyl]amino]-N-[(4-chlorophenyl)methyl]-N-methylacetamide?
The canonical SMILES for 2-[butyl-[N-cyano-N'-[[4-(trifluoromethyl)phenyl]methyl]carbamimidoyl]amino]-N-[(4-chlorophenyl)methyl]-N-methylacetamide is CCCCN(CC(=O)N(C)Cc1ccc(Cl)cc1)/C(=N/Cc1ccc(C(F)(F)F)cc1)NC#N.
What is the InChIKey of 2-[butyl-[N-cyano-N'-[[4-(trifluoromethyl)phenyl]methyl]carbamimidoyl]amino]-N-[(4-chlorophenyl)methyl]-N-methylacetamide?
The InChIKey is GPIJGYBUJSGBGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27ClF3N5O/c1-3-4-13-33(16-22(34)32(2)15-19-7-11-21(25)12-8-19)23(31-17-29)30-14-18-5-9-20(10-6-18)24(26,27)28/h5-12H,3-4,13-16H2,1-2H3,(H,30,31).
What are the key properties of 2-[butyl-[N-cyano-N'-[[4-(trifluoromethyl)phenyl]methyl]carbamimidoyl]amino]-N-[(4-chlorophenyl)methyl]-N-methylacetamide?
2-[butyl-[N-cyano-N'-[[4-(trifluoromethyl)phenyl]methyl]carbamimidoyl]amino]-N-[(4-chlorophenyl)methyl]-N-methylacetamide has a molecular weight of 493.96 g/mol, XLogP of 5.05, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[butyl-[N-cyano-N'-[[4-(trifluoromethyl)phenyl]methyl]carbamimidoyl]amino]-N-[(4-chlorophenyl)methyl]-N-methylacetamide is sourced from PubChem (CID 89299871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).