2-[4-methyl-4-[[4-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]methyl]cyclohexen-1-yl]-N-(2-oxo-3H-1,3-benzoxazol-6-yl)acetamide

C24H25F3N2O3 — CID 143476785

About 2-[4-methyl-4-[[4-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]methyl]cyclohexen-1-yl]-N-(2-oxo-3H-1,3-benzoxazol-6-yl)acetamide

2-[4-methyl-4-[[4-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]methyl]cyclohexen-1-yl]-N-(2-oxo-3H-1,3-benzoxazol-6-yl)acetamide (PubChem CID 143476785) has the molecular formula C24H25F3N2O3 and a molecular weight of 446.47 g/mol. Its IUPAC name is 2-[4-methyl-4-[[4-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]methyl]cyclohexen-1-yl]-N-(2-oxo-3H-1,3-benzoxazol-6-yl)acetamide.

Molecular Properties

• Compound Name: 2-[4-methyl-4-[[4-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]methyl]cyclohexen-1-yl]-N-(2-oxo-3H-1,3-benzoxazol-6-yl)acetamide
• PubChem CID: 143476785
• Molecular Formula: C24H25F3N2O3
• Molecular Weight: 446.47 g/mol
• Exact Mass: 446.18
• IUPAC Name: 2-[4-methyl-4-[[4-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]methyl]cyclohexen-1-yl]-N-(2-oxo-3H-1,3-benzoxazol-6-yl)acetamide
• SMILES: CC1(CC2C=CC(C(F)(F)F)=CC2)CC=C(CC(=O)Nc2ccc3[nH]c(=O)oc3c2)CC1
• InChI: InChI=1S/C24H25F3N2O3/c1-23(14-16-2-4-17(5-3-16)24(25,26)27)10-8-15(9-11-23)12-21(30)28-18-6-7-19-20(13-18)32-22(31)29-19/h2,4-8,13,16H,3,9-12,14H2,1H3,(H,28,30)(H,29,31)
• InChIKey: FNMQLYSSEIORMX-UHFFFAOYSA-N
• XLogP: 6.02
• TPSA: 75.10 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	446.47
LogP ≤ 5	6.02
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[4-methyl-4-[[4-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]methyl]cyclohexen-1-yl]-N-(2-oxo-3H-1,3-benzoxazol-6-yl)acetamide?

The IUPAC name of 2-[4-methyl-4-[[4-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]methyl]cyclohexen-1-yl]-N-(2-oxo-3H-1,3-benzoxazol-6-yl)acetamide (CID 143476785) is 2-[4-methyl-4-[[4-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]methyl]cyclohexen-1-yl]-N-(2-oxo-3H-1,3-benzoxazol-6-yl)acetamide.

What is the SMILES notation for 2-[4-methyl-4-[[4-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]methyl]cyclohexen-1-yl]-N-(2-oxo-3H-1,3-benzoxazol-6-yl)acetamide?

The canonical SMILES for 2-[4-methyl-4-[[4-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]methyl]cyclohexen-1-yl]-N-(2-oxo-3H-1,3-benzoxazol-6-yl)acetamide is CC1(CC2C=CC(C(F)(F)F)=CC2)CC=C(CC(=O)Nc2ccc3[nH]c(=O)oc3c2)CC1.

What is the InChIKey of 2-[4-methyl-4-[[4-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]methyl]cyclohexen-1-yl]-N-(2-oxo-3H-1,3-benzoxazol-6-yl)acetamide?

The InChIKey is FNMQLYSSEIORMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25F3N2O3/c1-23(14-16-2-4-17(5-3-16)24(25,26)27)10-8-15(9-11-23)12-21(30)28-18-6-7-19-20(13-18)32-22(31)29-19/h2,4-8,13,16H,3,9-12,14H2,1H3,(H,28,30)(H,29,31).

What are the key properties of 2-[4-methyl-4-[[4-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]methyl]cyclohexen-1-yl]-N-(2-oxo-3H-1,3-benzoxazol-6-yl)acetamide?

2-[4-methyl-4-[[4-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]methyl]cyclohexen-1-yl]-N-(2-oxo-3H-1,3-benzoxazol-6-yl)acetamide has a molecular weight of 446.47 g/mol, XLogP of 6.02, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-methyl-4-[[4-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]methyl]cyclohexen-1-yl]-N-(2-oxo-3H-1,3-benzoxazol-6-yl)acetamide is sourced from PubChem (CID 143476785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).