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

C56H74F6N6O8 — CID 158070907

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

4-(2-aminoethyl)-2,2-dimethyl-N-(4-methylcyclohexyl)-3-oxo-N-propan-2-yl-7-(trifluoromethyl)-1,4-benzoxazine-6-carboxamide;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 158070907) has the molecular formula C56H74F6N6O8 and a molecular weight of 1073.23 g/mol. Its IUPAC name is 4-(2-aminoethyl)-2,2-dimethyl-N-(4-methylcyclohexyl)-3-oxo-N-propan-2-yl-7-(trifluoromethyl)-1,4-benzoxazine-6-carboxamide;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: 4-(2-aminoethyl)-2,2-dimethyl-N-(4-methylcyclohexyl)-3-oxo-N-propan-2-yl-7-(trifluoromethyl)-1,4-benzoxazine-6-carboxamide;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: 158070907
• Molecular Formula: C56H74F6N6O8
• Molecular Weight: 1073.23 g/mol
• Exact Mass: 1072.55
• IUPAC Name: 4-(2-aminoethyl)-2,2-dimethyl-N-(4-methylcyclohexyl)-3-oxo-N-propan-2-yl-7-(trifluoromethyl)-1,4-benzoxazine-6-carboxamide;benzyl N-[2-[2,2-dimethyl-6-[(4-methylcyclohexyl)-propan-2-ylcarbamoyl]-3-oxo-7-(trifluoromethyl)-1,4-benzoxazin-4-yl]ethyl]carbamate
• SMILES: CC1CCC(N(C(=O)c2cc3c(cc2C(F)(F)F)OC(C)(C)C(=O)N3CCN)C(C)C)CC1.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.C24H34F3N3O3/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;1-14(2)30(16-8-6-15(3)7-9-16)21(31)17-12-19-20(13-18(17)24(25,26)27)33-23(4,5)22(32)29(19)11-10-28/h6-10,17-18,20-21,23H,11-16,19H2,1-5H3,(H,36,41);12-16H,6-11,28H2,1-5H3
• InChIKey: FLUQLPDQAPNKJP-UHFFFAOYSA-N
• XLogP: 11.16
• TPSA: 164.05 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 13
• Heavy Atoms: 76
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1073.23
LogP ≤ 5	11.16
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 4-(2-aminoethyl)-2,2-dimethyl-N-(4-methylcyclohexyl)-3-oxo-N-propan-2-yl-7-(trifluoromethyl)-1,4-benzoxazine-6-carboxamide;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 4-(2-aminoethyl)-2,2-dimethyl-N-(4-methylcyclohexyl)-3-oxo-N-propan-2-yl-7-(trifluoromethyl)-1,4-benzoxazine-6-carboxamide;benzyl N-[2-[2,2-dimethyl-6-[(4-methylcyclohexyl)-propan-2-ylcarbamoyl]-3-oxo-7-(trifluoromethyl)-1,4-benzoxazin-4-yl]ethyl]carbamate (CID 158070907) is 4-(2-aminoethyl)-2,2-dimethyl-N-(4-methylcyclohexyl)-3-oxo-N-propan-2-yl-7-(trifluoromethyl)-1,4-benzoxazine-6-carboxamide;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 4-(2-aminoethyl)-2,2-dimethyl-N-(4-methylcyclohexyl)-3-oxo-N-propan-2-yl-7-(trifluoromethyl)-1,4-benzoxazine-6-carboxamide;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 4-(2-aminoethyl)-2,2-dimethyl-N-(4-methylcyclohexyl)-3-oxo-N-propan-2-yl-7-(trifluoromethyl)-1,4-benzoxazine-6-carboxamide;benzyl N-[2-[2,2-dimethyl-6-[(4-methylcyclohexyl)-propan-2-ylcarbamoyl]-3-oxo-7-(trifluoromethyl)-1,4-benzoxazin-4-yl]ethyl]carbamate is CC1CCC(N(C(=O)c2cc3c(cc2C(F)(F)F)OC(C)(C)C(=O)N3CCN)C(C)C)CC1.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 4-(2-aminoethyl)-2,2-dimethyl-N-(4-methylcyclohexyl)-3-oxo-N-propan-2-yl-7-(trifluoromethyl)-1,4-benzoxazine-6-carboxamide;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 FLUQLPDQAPNKJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H40F3N3O5.C24H34F3N3O3/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;1-14(2)30(16-8-6-15(3)7-9-16)21(31)17-12-19-20(13-18(17)24(25,26)27)33-23(4,5)22(32)29(19)11-10-28/h6-10,17-18,20-21,23H,11-16,19H2,1-5H3,(H,36,41);12-16H,6-11,28H2,1-5H3.

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

4-(2-aminoethyl)-2,2-dimethyl-N-(4-methylcyclohexyl)-3-oxo-N-propan-2-yl-7-(trifluoromethyl)-1,4-benzoxazine-6-carboxamide;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 1073.23 g/mol, XLogP of 11.16, 13 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(2-aminoethyl)-2,2-dimethyl-N-(4-methylcyclohexyl)-3-oxo-N-propan-2-yl-7-(trifluoromethyl)-1,4-benzoxazine-6-carboxamide;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 158070907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).