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

C78H86F6N6O8 — CID 158683168

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

4-(2-aminoethyl)-2,2-dimethyl-3-oxo-N-[(1S,2R)-2-(3-phenylphenyl)cyclohexyl]-N-propan-2-yl-7-(trifluoromethyl)-1,4-benzoxazine-6-carboxamide;benzyl N-[2-[2,2-dimethyl-3-oxo-6-[[(1S,2R)-2-(3-phenylphenyl)cyclohexyl]-propan-2-ylcarbamoyl]-7-(trifluoromethyl)-1,4-benzoxazin-4-yl]ethyl]carbamate (PubChem CID 158683168) has the molecular formula C78H86F6N6O8 and a molecular weight of 1349.57 g/mol. Its IUPAC name is 4-(2-aminoethyl)-2,2-dimethyl-3-oxo-N-[(1S,2R)-2-(3-phenylphenyl)cyclohexyl]-N-propan-2-yl-7-(trifluoromethyl)-1,4-benzoxazine-6-carboxamide;benzyl N-[2-[2,2-dimethyl-3-oxo-6-[[(1S,2R)-2-(3-phenylphenyl)cyclohexyl]-propan-2-ylcarbamoyl]-7-(trifluoromethyl)-1,4-benzoxazin-4-yl]ethyl]carbamate.

Molecular Properties

• Compound Name: 4-(2-aminoethyl)-2,2-dimethyl-3-oxo-N-[(1S,2R)-2-(3-phenylphenyl)cyclohexyl]-N-propan-2-yl-7-(trifluoromethyl)-1,4-benzoxazine-6-carboxamide;benzyl N-[2-[2,2-dimethyl-3-oxo-6-[[(1S,2R)-2-(3-phenylphenyl)cyclohexyl]-propan-2-ylcarbamoyl]-7-(trifluoromethyl)-1,4-benzoxazin-4-yl]ethyl]carbamate
• PubChem CID: 158683168
• Molecular Formula: C78H86F6N6O8
• Molecular Weight: 1349.57 g/mol
• Exact Mass: 1348.64
• IUPAC Name: 4-(2-aminoethyl)-2,2-dimethyl-3-oxo-N-[(1S,2R)-2-(3-phenylphenyl)cyclohexyl]-N-propan-2-yl-7-(trifluoromethyl)-1,4-benzoxazine-6-carboxamide;benzyl N-[2-[2,2-dimethyl-3-oxo-6-[[(1S,2R)-2-(3-phenylphenyl)cyclohexyl]-propan-2-ylcarbamoyl]-7-(trifluoromethyl)-1,4-benzoxazin-4-yl]ethyl]carbamate
• SMILES: CC(C)N(C(=O)c1cc2c(cc1C(F)(F)F)OC(C)(C)C(=O)N2CCN)[C@H]1CCCC[C@@H]1c1cccc(-c2ccccc2)c1.CC(C)N(C(=O)c1cc2c(cc1C(F)(F)F)OC(C)(C)C(=O)N2CCNC(=O)OCc1ccccc1)[C@H]1CCCC[C@@H]1c1cccc(-c2ccccc2)c1
• InChI: InChI=1S/C43H46F3N3O5.C35H40F3N3O3/c1-28(2)49(36-21-12-11-20-33(36)32-19-13-18-31(24-32)30-16-9-6-10-17-30)39(50)34-25-37-38(26-35(34)43(44,45)46)54-42(3,4)40(51)48(37)23-22-47-41(52)53-27-29-14-7-5-8-15-29;1-22(2)41(29-16-9-8-15-26(29)25-14-10-13-24(19-25)23-11-6-5-7-12-23)32(42)27-20-30-31(21-28(27)35(36,37)38)44-34(3,4)33(43)40(30)18-17-39/h5-10,13-19,24-26,28,33,36H,11-12,20-23,27H2,1-4H3,(H,47,52);5-7,10-14,19-22,26,29H,8-9,15-18,39H2,1-4H3/t33-,36+;26-,29+/m11/s1
• InChIKey: IFJZATQEJCZLJS-VCIGFXASSA-N
• XLogP: 16.79
• TPSA: 164.05 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 17
• Heavy Atoms: 98
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1349.57
LogP ≤ 5	16.79
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-3-oxo-N-[(1S,2R)-2-(3-phenylphenyl)cyclohexyl]-N-propan-2-yl-7-(trifluoromethyl)-1,4-benzoxazine-6-carboxamide;benzyl N-[2-[2,2-dimethyl-3-oxo-6-[[(1S,2R)-2-(3-phenylphenyl)cyclohexyl]-propan-2-ylcarbamoyl]-7-(trifluoromethyl)-1,4-benzoxazin-4-yl]ethyl]carbamate?

The IUPAC name of 4-(2-aminoethyl)-2,2-dimethyl-3-oxo-N-[(1S,2R)-2-(3-phenylphenyl)cyclohexyl]-N-propan-2-yl-7-(trifluoromethyl)-1,4-benzoxazine-6-carboxamide;benzyl N-[2-[2,2-dimethyl-3-oxo-6-[[(1S,2R)-2-(3-phenylphenyl)cyclohexyl]-propan-2-ylcarbamoyl]-7-(trifluoromethyl)-1,4-benzoxazin-4-yl]ethyl]carbamate (CID 158683168) is 4-(2-aminoethyl)-2,2-dimethyl-3-oxo-N-[(1S,2R)-2-(3-phenylphenyl)cyclohexyl]-N-propan-2-yl-7-(trifluoromethyl)-1,4-benzoxazine-6-carboxamide;benzyl N-[2-[2,2-dimethyl-3-oxo-6-[[(1S,2R)-2-(3-phenylphenyl)cyclohexyl]-propan-2-ylcarbamoyl]-7-(trifluoromethyl)-1,4-benzoxazin-4-yl]ethyl]carbamate.

What is the SMILES notation for 4-(2-aminoethyl)-2,2-dimethyl-3-oxo-N-[(1S,2R)-2-(3-phenylphenyl)cyclohexyl]-N-propan-2-yl-7-(trifluoromethyl)-1,4-benzoxazine-6-carboxamide;benzyl N-[2-[2,2-dimethyl-3-oxo-6-[[(1S,2R)-2-(3-phenylphenyl)cyclohexyl]-propan-2-ylcarbamoyl]-7-(trifluoromethyl)-1,4-benzoxazin-4-yl]ethyl]carbamate?

The canonical SMILES for 4-(2-aminoethyl)-2,2-dimethyl-3-oxo-N-[(1S,2R)-2-(3-phenylphenyl)cyclohexyl]-N-propan-2-yl-7-(trifluoromethyl)-1,4-benzoxazine-6-carboxamide;benzyl N-[2-[2,2-dimethyl-3-oxo-6-[[(1S,2R)-2-(3-phenylphenyl)cyclohexyl]-propan-2-ylcarbamoyl]-7-(trifluoromethyl)-1,4-benzoxazin-4-yl]ethyl]carbamate is CC(C)N(C(=O)c1cc2c(cc1C(F)(F)F)OC(C)(C)C(=O)N2CCN)[C@H]1CCCC[C@@H]1c1cccc(-c2ccccc2)c1.CC(C)N(C(=O)c1cc2c(cc1C(F)(F)F)OC(C)(C)C(=O)N2CCNC(=O)OCc1ccccc1)[C@H]1CCCC[C@@H]1c1cccc(-c2ccccc2)c1.

What is the InChIKey of 4-(2-aminoethyl)-2,2-dimethyl-3-oxo-N-[(1S,2R)-2-(3-phenylphenyl)cyclohexyl]-N-propan-2-yl-7-(trifluoromethyl)-1,4-benzoxazine-6-carboxamide;benzyl N-[2-[2,2-dimethyl-3-oxo-6-[[(1S,2R)-2-(3-phenylphenyl)cyclohexyl]-propan-2-ylcarbamoyl]-7-(trifluoromethyl)-1,4-benzoxazin-4-yl]ethyl]carbamate?

The InChIKey is IFJZATQEJCZLJS-VCIGFXASSA-N. The full InChI is InChI=1S/C43H46F3N3O5.C35H40F3N3O3/c1-28(2)49(36-21-12-11-20-33(36)32-19-13-18-31(24-32)30-16-9-6-10-17-30)39(50)34-25-37-38(26-35(34)43(44,45)46)54-42(3,4)40(51)48(37)23-22-47-41(52)53-27-29-14-7-5-8-15-29;1-22(2)41(29-16-9-8-15-26(29)25-14-10-13-24(19-25)23-11-6-5-7-12-23)32(42)27-20-30-31(21-28(27)35(36,37)38)44-34(3,4)33(43)40(30)18-17-39/h5-10,13-19,24-26,28,33,36H,11-12,20-23,27H2,1-4H3,(H,47,52);5-7,10-14,19-22,26,29H,8-9,15-18,39H2,1-4H3/t33-,36+;26-,29+/m11/s1.

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

4-(2-aminoethyl)-2,2-dimethyl-3-oxo-N-[(1S,2R)-2-(3-phenylphenyl)cyclohexyl]-N-propan-2-yl-7-(trifluoromethyl)-1,4-benzoxazine-6-carboxamide;benzyl N-[2-[2,2-dimethyl-3-oxo-6-[[(1S,2R)-2-(3-phenylphenyl)cyclohexyl]-propan-2-ylcarbamoyl]-7-(trifluoromethyl)-1,4-benzoxazin-4-yl]ethyl]carbamate has a molecular weight of 1349.57 g/mol, XLogP of 16.79, 17 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-3-oxo-N-[(1S,2R)-2-(3-phenylphenyl)cyclohexyl]-N-propan-2-yl-7-(trifluoromethyl)-1,4-benzoxazine-6-carboxamide;benzyl N-[2-[2,2-dimethyl-3-oxo-6-[[(1S,2R)-2-(3-phenylphenyl)cyclohexyl]-propan-2-ylcarbamoyl]-7-(trifluoromethyl)-1,4-benzoxazin-4-yl]ethyl]carbamate is sourced from PubChem (CID 158683168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).