2-chloro-N-[1-[4-[4-(3,3-dimethylbutanoyl)triazol-1-yl]-2-fluorobutyl]triazol-4-yl]acetamide

C16H23ClFN7O2 — CID 118656043

IUPAC2-chloro-N-[1-[4-[4-(3,3-dimethylbutanoyl)triazol-1-yl]-2-fluorobutyl]triazol-4-yl]acetamide
SMILESCC(C)(C)CC(=O)c1cn(CCC(F)Cn2cc(NC(=O)CCl)nn2)nn1
InChIInChI=1S/C16H23ClFN7O2/c1-16(2,3)6-13(26)12-9-24(22-20-12)5-4-11(18)8-25-10-14(21-23-25)19-15(27)7-17/h9-11H,4-8H2,1-3H3,(H,19,27)
InChIKeyJKCLVMIHGCXDDN-UHFFFAOYSA-N
MW399.86 g/mol
LogP2.09
Rot. Bonds9

About 2-chloro-N-[1-[4-[4-(3,3-dimethylbutanoyl)triazol-1-yl]-2-fluorobutyl]triazol-4-yl]acetamide

2-chloro-N-[1-[4-[4-(3,3-dimethylbutanoyl)triazol-1-yl]-2-fluorobutyl]triazol-4-yl]acetamide (PubChem CID 118656043) has the molecular formula C16H23ClFN7O2 and a molecular weight of 399.86 g/mol. Its IUPAC name is 2-chloro-N-[1-[4-[4-(3,3-dimethylbutanoyl)triazol-1-yl]-2-fluorobutyl]triazol-4-yl]acetamide.

Molecular Properties

Compound Name2-chloro-N-[1-[4-[4-(3,3-dimethylbutanoyl)triazol-1-yl]-2-fluorobutyl]triazol-4-yl]acetamide
PubChem CID118656043
Molecular FormulaC16H23ClFN7O2
Molecular Weight399.86 g/mol
Exact Mass399.16
IUPAC Name2-chloro-N-[1-[4-[4-(3,3-dimethylbutanoyl)triazol-1-yl]-2-fluorobutyl]triazol-4-yl]acetamide
SMILESCC(C)(C)CC(=O)c1cn(CCC(F)Cn2cc(NC(=O)CCl)nn2)nn1
InChIInChI=1S/C16H23ClFN7O2/c1-16(2,3)6-13(26)12-9-24(22-20-12)5-4-11(18)8-25-10-14(21-23-25)19-15(27)7-17/h9-11H,4-8H2,1-3H3,(H,19,27)
InChIKeyJKCLVMIHGCXDDN-UHFFFAOYSA-N
XLogP2.09
TPSA107.59 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.86
LogP ≤ 52.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[1-[4-[4-(3,3-dimethylbutanoyl)triazol-1-yl]-2-fluorobutyl]triazol-4-yl]acetamide?
The IUPAC name of 2-chloro-N-[1-[4-[4-(3,3-dimethylbutanoyl)triazol-1-yl]-2-fluorobutyl]triazol-4-yl]acetamide (CID 118656043) is 2-chloro-N-[1-[4-[4-(3,3-dimethylbutanoyl)triazol-1-yl]-2-fluorobutyl]triazol-4-yl]acetamide.
What is the SMILES notation for 2-chloro-N-[1-[4-[4-(3,3-dimethylbutanoyl)triazol-1-yl]-2-fluorobutyl]triazol-4-yl]acetamide?
The canonical SMILES for 2-chloro-N-[1-[4-[4-(3,3-dimethylbutanoyl)triazol-1-yl]-2-fluorobutyl]triazol-4-yl]acetamide is CC(C)(C)CC(=O)c1cn(CCC(F)Cn2cc(NC(=O)CCl)nn2)nn1.
What is the InChIKey of 2-chloro-N-[1-[4-[4-(3,3-dimethylbutanoyl)triazol-1-yl]-2-fluorobutyl]triazol-4-yl]acetamide?
The InChIKey is JKCLVMIHGCXDDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23ClFN7O2/c1-16(2,3)6-13(26)12-9-24(22-20-12)5-4-11(18)8-25-10-14(21-23-25)19-15(27)7-17/h9-11H,4-8H2,1-3H3,(H,19,27).
What are the key properties of 2-chloro-N-[1-[4-[4-(3,3-dimethylbutanoyl)triazol-1-yl]-2-fluorobutyl]triazol-4-yl]acetamide?
2-chloro-N-[1-[4-[4-(3,3-dimethylbutanoyl)triazol-1-yl]-2-fluorobutyl]triazol-4-yl]acetamide has a molecular weight of 399.86 g/mol, XLogP of 2.09, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[1-[4-[4-(3,3-dimethylbutanoyl)triazol-1-yl]-2-fluorobutyl]triazol-4-yl]acetamide is sourced from PubChem (CID 118656043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).