1-cyclohexyl-N-[2-(2-fluorophenyl)-2-methylpropyl]benzotriazole-5-carboxamide

C23H27FN4O — CID 46952052

IUPAC1-cyclohexyl-N-[2-(2-fluorophenyl)-2-methylpropyl]benzotriazole-5-carboxamide
SMILESCC(C)(CNC(=O)c1ccc2c(c1)nnn2C1CCCCC1)c1ccccc1F
InChIInChI=1S/C23H27FN4O/c1-23(2,18-10-6-7-11-19(18)24)15-25-22(29)16-12-13-21-20(14-16)26-27-28(21)17-8-4-3-5-9-17/h6-7,10-14,17H,3-5,8-9,15H2,1-2H3,(H,25,29)
InChIKeyXQFSGYAHWWOHCF-UHFFFAOYSA-N
MW394.49 g/mol
LogP4.78
Rot. Bonds5

About 1-cyclohexyl-N-[2-(2-fluorophenyl)-2-methylpropyl]benzotriazole-5-carboxamide

1-cyclohexyl-N-[2-(2-fluorophenyl)-2-methylpropyl]benzotriazole-5-carboxamide (PubChem CID 46952052) has the molecular formula C23H27FN4O and a molecular weight of 394.49 g/mol. Its IUPAC name is 1-cyclohexyl-N-[2-(2-fluorophenyl)-2-methylpropyl]benzotriazole-5-carboxamide.

Molecular Properties

Compound Name1-cyclohexyl-N-[2-(2-fluorophenyl)-2-methylpropyl]benzotriazole-5-carboxamide
PubChem CID46952052
Molecular FormulaC23H27FN4O
Molecular Weight394.49 g/mol
Exact Mass394.22
IUPAC Name1-cyclohexyl-N-[2-(2-fluorophenyl)-2-methylpropyl]benzotriazole-5-carboxamide
SMILESCC(C)(CNC(=O)c1ccc2c(c1)nnn2C1CCCCC1)c1ccccc1F
InChIInChI=1S/C23H27FN4O/c1-23(2,18-10-6-7-11-19(18)24)15-25-22(29)16-12-13-21-20(14-16)26-27-28(21)17-8-4-3-5-9-17/h6-7,10-14,17H,3-5,8-9,15H2,1-2H3,(H,25,29)
InChIKeyXQFSGYAHWWOHCF-UHFFFAOYSA-N
XLogP4.78
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.49
LogP ≤ 54.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-cyclohexyl-N-[2-(2-fluorophenyl)-2-methylpropyl]benzotriazole-5-carboxamide?
The IUPAC name of 1-cyclohexyl-N-[2-(2-fluorophenyl)-2-methylpropyl]benzotriazole-5-carboxamide (CID 46952052) is 1-cyclohexyl-N-[2-(2-fluorophenyl)-2-methylpropyl]benzotriazole-5-carboxamide.
What is the SMILES notation for 1-cyclohexyl-N-[2-(2-fluorophenyl)-2-methylpropyl]benzotriazole-5-carboxamide?
The canonical SMILES for 1-cyclohexyl-N-[2-(2-fluorophenyl)-2-methylpropyl]benzotriazole-5-carboxamide is CC(C)(CNC(=O)c1ccc2c(c1)nnn2C1CCCCC1)c1ccccc1F.
What is the InChIKey of 1-cyclohexyl-N-[2-(2-fluorophenyl)-2-methylpropyl]benzotriazole-5-carboxamide?
The InChIKey is XQFSGYAHWWOHCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27FN4O/c1-23(2,18-10-6-7-11-19(18)24)15-25-22(29)16-12-13-21-20(14-16)26-27-28(21)17-8-4-3-5-9-17/h6-7,10-14,17H,3-5,8-9,15H2,1-2H3,(H,25,29).
What are the key properties of 1-cyclohexyl-N-[2-(2-fluorophenyl)-2-methylpropyl]benzotriazole-5-carboxamide?
1-cyclohexyl-N-[2-(2-fluorophenyl)-2-methylpropyl]benzotriazole-5-carboxamide has a molecular weight of 394.49 g/mol, XLogP of 4.78, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclohexyl-N-[2-(2-fluorophenyl)-2-methylpropyl]benzotriazole-5-carboxamide is sourced from PubChem (CID 46952052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).