6-(1-benzyltriazol-4-yl)-4-[(4-bromo-2-fluorophenyl)methylideneamino]-N-(2,6-dimethylphenyl)hexanamide

C30H31BrFN5O — CID 123761183

IUPAC6-(1-benzyltriazol-4-yl)-4-[(4-bromo-2-fluorophenyl)methylideneamino]-N-(2,6-dimethylphenyl)hexanamide
SMILESCc1cccc(C)c1NC(=O)CCC(CCc1cn(Cc2ccccc2)nn1)/N=C/c1ccc(Br)cc1F
InChIInChI=1S/C30H31BrFN5O/c1-21-7-6-8-22(2)30(21)34-29(38)16-15-26(33-18-24-11-12-25(31)17-28(24)32)13-14-27-20-37(36-35-27)19-23-9-4-3-5-10-23/h3-12,17-18,20,26H,13-16,19H2,1-2H3,(H,34,38)/b33-18+
InChIKeyGGIWQXDYFJWIOK-DPNNOFEESA-N
MW576.51 g/mol
LogP6.68
Rot. Bonds11

About 6-(1-benzyltriazol-4-yl)-4-[(4-bromo-2-fluorophenyl)methylideneamino]-N-(2,6-dimethylphenyl)hexanamide

6-(1-benzyltriazol-4-yl)-4-[(4-bromo-2-fluorophenyl)methylideneamino]-N-(2,6-dimethylphenyl)hexanamide (PubChem CID 123761183) has the molecular formula C30H31BrFN5O and a molecular weight of 576.51 g/mol. Its IUPAC name is 6-(1-benzyltriazol-4-yl)-4-[(4-bromo-2-fluorophenyl)methylideneamino]-N-(2,6-dimethylphenyl)hexanamide.

Molecular Properties

Compound Name6-(1-benzyltriazol-4-yl)-4-[(4-bromo-2-fluorophenyl)methylideneamino]-N-(2,6-dimethylphenyl)hexanamide
PubChem CID123761183
Molecular FormulaC30H31BrFN5O
Molecular Weight576.51 g/mol
Exact Mass575.17
IUPAC Name6-(1-benzyltriazol-4-yl)-4-[(4-bromo-2-fluorophenyl)methylideneamino]-N-(2,6-dimethylphenyl)hexanamide
SMILESCc1cccc(C)c1NC(=O)CCC(CCc1cn(Cc2ccccc2)nn1)/N=C/c1ccc(Br)cc1F
InChIInChI=1S/C30H31BrFN5O/c1-21-7-6-8-22(2)30(21)34-29(38)16-15-26(33-18-24-11-12-25(31)17-28(24)32)13-14-27-20-37(36-35-27)19-23-9-4-3-5-10-23/h3-12,17-18,20,26H,13-16,19H2,1-2H3,(H,34,38)/b33-18+
InChIKeyGGIWQXDYFJWIOK-DPNNOFEESA-N
XLogP6.68
TPSA72.17 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500576.51
LogP ≤ 56.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-(1-benzyltriazol-4-yl)-4-[(4-bromo-2-fluorophenyl)methylideneamino]-N-(2,6-dimethylphenyl)hexanamide?
The IUPAC name of 6-(1-benzyltriazol-4-yl)-4-[(4-bromo-2-fluorophenyl)methylideneamino]-N-(2,6-dimethylphenyl)hexanamide (CID 123761183) is 6-(1-benzyltriazol-4-yl)-4-[(4-bromo-2-fluorophenyl)methylideneamino]-N-(2,6-dimethylphenyl)hexanamide.
What is the SMILES notation for 6-(1-benzyltriazol-4-yl)-4-[(4-bromo-2-fluorophenyl)methylideneamino]-N-(2,6-dimethylphenyl)hexanamide?
The canonical SMILES for 6-(1-benzyltriazol-4-yl)-4-[(4-bromo-2-fluorophenyl)methylideneamino]-N-(2,6-dimethylphenyl)hexanamide is Cc1cccc(C)c1NC(=O)CCC(CCc1cn(Cc2ccccc2)nn1)/N=C/c1ccc(Br)cc1F.
What is the InChIKey of 6-(1-benzyltriazol-4-yl)-4-[(4-bromo-2-fluorophenyl)methylideneamino]-N-(2,6-dimethylphenyl)hexanamide?
The InChIKey is GGIWQXDYFJWIOK-DPNNOFEESA-N. The full InChI is InChI=1S/C30H31BrFN5O/c1-21-7-6-8-22(2)30(21)34-29(38)16-15-26(33-18-24-11-12-25(31)17-28(24)32)13-14-27-20-37(36-35-27)19-23-9-4-3-5-10-23/h3-12,17-18,20,26H,13-16,19H2,1-2H3,(H,34,38)/b33-18+.
What are the key properties of 6-(1-benzyltriazol-4-yl)-4-[(4-bromo-2-fluorophenyl)methylideneamino]-N-(2,6-dimethylphenyl)hexanamide?
6-(1-benzyltriazol-4-yl)-4-[(4-bromo-2-fluorophenyl)methylideneamino]-N-(2,6-dimethylphenyl)hexanamide has a molecular weight of 576.51 g/mol, XLogP of 6.68, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(1-benzyltriazol-4-yl)-4-[(4-bromo-2-fluorophenyl)methylideneamino]-N-(2,6-dimethylphenyl)hexanamide is sourced from PubChem (CID 123761183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).