benzyl N-[2-[6-carbonochloridoyl-2,2-dimethyl-3-oxo-7-(trifluoromethyl)-1,4-benzoxazin-4-yl]ethyl]carbamate;benzyl N-[2-[2,2-dimethyl-6-[(4-methylcyclohexyl)-propan-2-ylcarbamoyl]-3-oxo-7-(trifluoromethyl)-1,4-benzoxazin-4-yl]ethyl]carbamate

C54H60ClF6N5O10 — CID 123474933

About benzyl N-[2-[6-carbonochloridoyl-2,2-dimethyl-3-oxo-7-(trifluoromethyl)-1,4-benzoxazin-4-yl]ethyl]carbamate;benzyl N-[2-[2,2-dimethyl-6-[(4-methylcyclohexyl)-propan-2-ylcarbamoyl]-3-oxo-7-(trifluoromethyl)-1,4-benzoxazin-4-yl]ethyl]carbamate

benzyl N-[2-[6-carbonochloridoyl-2,2-dimethyl-3-oxo-7-(trifluoromethyl)-1,4-benzoxazin-4-yl]ethyl]carbamate;benzyl N-[2-[2,2-dimethyl-6-[(4-methylcyclohexyl)-propan-2-ylcarbamoyl]-3-oxo-7-(trifluoromethyl)-1,4-benzoxazin-4-yl]ethyl]carbamate (PubChem CID 123474933) has the molecular formula C54H60ClF6N5O10 and a molecular weight of 1088.54 g/mol. Its IUPAC name is benzyl N-[2-[6-carbonochloridoyl-2,2-dimethyl-3-oxo-7-(trifluoromethyl)-1,4-benzoxazin-4-yl]ethyl]carbamate;benzyl N-[2-[2,2-dimethyl-6-[(4-methylcyclohexyl)-propan-2-ylcarbamoyl]-3-oxo-7-(trifluoromethyl)-1,4-benzoxazin-4-yl]ethyl]carbamate.

Molecular Properties

• Compound Name: benzyl N-[2-[6-carbonochloridoyl-2,2-dimethyl-3-oxo-7-(trifluoromethyl)-1,4-benzoxazin-4-yl]ethyl]carbamate;benzyl N-[2-[2,2-dimethyl-6-[(4-methylcyclohexyl)-propan-2-ylcarbamoyl]-3-oxo-7-(trifluoromethyl)-1,4-benzoxazin-4-yl]ethyl]carbamate
• PubChem CID: 123474933
• Molecular Formula: C54H60ClF6N5O10
• Molecular Weight: 1088.54 g/mol
• Exact Mass: 1087.39
• IUPAC Name: benzyl N-[2-[6-carbonochloridoyl-2,2-dimethyl-3-oxo-7-(trifluoromethyl)-1,4-benzoxazin-4-yl]ethyl]carbamate;benzyl N-[2-[2,2-dimethyl-6-[(4-methylcyclohexyl)-propan-2-ylcarbamoyl]-3-oxo-7-(trifluoromethyl)-1,4-benzoxazin-4-yl]ethyl]carbamate
• SMILES: CC1(C)Oc2cc(C(F)(F)F)c(C(=O)Cl)cc2N(CCNC(=O)OCc2ccccc2)C1=O.CC1CCC(N(C(=O)c2cc3c(cc2C(F)(F)F)OC(C)(C)C(=O)N3CCNC(=O)OCc2ccccc2)C(C)C)CC1
• InChI: InChI=1S/C32H40F3N3O5.C22H20ClF3N2O5/c1-20(2)38(23-13-11-21(3)12-14-23)28(39)24-17-26-27(18-25(24)32(33,34)35)43-31(4,5)29(40)37(26)16-15-36-30(41)42-19-22-9-7-6-8-10-22;1-21(2)19(30)28(9-8-27-20(31)32-12-13-6-4-3-5-7-13)16-10-14(18(23)29)15(22(24,25)26)11-17(16)33-21/h6-10,17-18,20-21,23H,11-16,19H2,1-5H3,(H,36,41);3-7,10-11H,8-9,12H2,1-2H3,(H,27,31)
• InChIKey: FOSHUWWHQRRROD-UHFFFAOYSA-N
• XLogP: 11.08
• TPSA: 173.12 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 14
• Heavy Atoms: 76
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1088.54
LogP ≤ 5	11.08
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of benzyl N-[2-[6-carbonochloridoyl-2,2-dimethyl-3-oxo-7-(trifluoromethyl)-1,4-benzoxazin-4-yl]ethyl]carbamate;benzyl N-[2-[2,2-dimethyl-6-[(4-methylcyclohexyl)-propan-2-ylcarbamoyl]-3-oxo-7-(trifluoromethyl)-1,4-benzoxazin-4-yl]ethyl]carbamate?

The IUPAC name of benzyl N-[2-[6-carbonochloridoyl-2,2-dimethyl-3-oxo-7-(trifluoromethyl)-1,4-benzoxazin-4-yl]ethyl]carbamate;benzyl N-[2-[2,2-dimethyl-6-[(4-methylcyclohexyl)-propan-2-ylcarbamoyl]-3-oxo-7-(trifluoromethyl)-1,4-benzoxazin-4-yl]ethyl]carbamate (CID 123474933) is benzyl N-[2-[6-carbonochloridoyl-2,2-dimethyl-3-oxo-7-(trifluoromethyl)-1,4-benzoxazin-4-yl]ethyl]carbamate;benzyl N-[2-[2,2-dimethyl-6-[(4-methylcyclohexyl)-propan-2-ylcarbamoyl]-3-oxo-7-(trifluoromethyl)-1,4-benzoxazin-4-yl]ethyl]carbamate.

What is the SMILES notation for benzyl N-[2-[6-carbonochloridoyl-2,2-dimethyl-3-oxo-7-(trifluoromethyl)-1,4-benzoxazin-4-yl]ethyl]carbamate;benzyl N-[2-[2,2-dimethyl-6-[(4-methylcyclohexyl)-propan-2-ylcarbamoyl]-3-oxo-7-(trifluoromethyl)-1,4-benzoxazin-4-yl]ethyl]carbamate?

The canonical SMILES for benzyl N-[2-[6-carbonochloridoyl-2,2-dimethyl-3-oxo-7-(trifluoromethyl)-1,4-benzoxazin-4-yl]ethyl]carbamate;benzyl N-[2-[2,2-dimethyl-6-[(4-methylcyclohexyl)-propan-2-ylcarbamoyl]-3-oxo-7-(trifluoromethyl)-1,4-benzoxazin-4-yl]ethyl]carbamate is CC1(C)Oc2cc(C(F)(F)F)c(C(=O)Cl)cc2N(CCNC(=O)OCc2ccccc2)C1=O.CC1CCC(N(C(=O)c2cc3c(cc2C(F)(F)F)OC(C)(C)C(=O)N3CCNC(=O)OCc2ccccc2)C(C)C)CC1.

What is the InChIKey of benzyl N-[2-[6-carbonochloridoyl-2,2-dimethyl-3-oxo-7-(trifluoromethyl)-1,4-benzoxazin-4-yl]ethyl]carbamate;benzyl N-[2-[2,2-dimethyl-6-[(4-methylcyclohexyl)-propan-2-ylcarbamoyl]-3-oxo-7-(trifluoromethyl)-1,4-benzoxazin-4-yl]ethyl]carbamate?

The InChIKey is FOSHUWWHQRRROD-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H40F3N3O5.C22H20ClF3N2O5/c1-20(2)38(23-13-11-21(3)12-14-23)28(39)24-17-26-27(18-25(24)32(33,34)35)43-31(4,5)29(40)37(26)16-15-36-30(41)42-19-22-9-7-6-8-10-22;1-21(2)19(30)28(9-8-27-20(31)32-12-13-6-4-3-5-7-13)16-10-14(18(23)29)15(22(24,25)26)11-17(16)33-21/h6-10,17-18,20-21,23H,11-16,19H2,1-5H3,(H,36,41);3-7,10-11H,8-9,12H2,1-2H3,(H,27,31).

What are the key properties of benzyl N-[2-[6-carbonochloridoyl-2,2-dimethyl-3-oxo-7-(trifluoromethyl)-1,4-benzoxazin-4-yl]ethyl]carbamate;benzyl N-[2-[2,2-dimethyl-6-[(4-methylcyclohexyl)-propan-2-ylcarbamoyl]-3-oxo-7-(trifluoromethyl)-1,4-benzoxazin-4-yl]ethyl]carbamate?

benzyl N-[2-[6-carbonochloridoyl-2,2-dimethyl-3-oxo-7-(trifluoromethyl)-1,4-benzoxazin-4-yl]ethyl]carbamate;benzyl N-[2-[2,2-dimethyl-6-[(4-methylcyclohexyl)-propan-2-ylcarbamoyl]-3-oxo-7-(trifluoromethyl)-1,4-benzoxazin-4-yl]ethyl]carbamate has a molecular weight of 1088.54 g/mol, XLogP of 11.08, 14 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl N-[2-[6-carbonochloridoyl-2,2-dimethyl-3-oxo-7-(trifluoromethyl)-1,4-benzoxazin-4-yl]ethyl]carbamate;benzyl N-[2-[2,2-dimethyl-6-[(4-methylcyclohexyl)-propan-2-ylcarbamoyl]-3-oxo-7-(trifluoromethyl)-1,4-benzoxazin-4-yl]ethyl]carbamate is sourced from PubChem (CID 123474933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).