benzyl N-[2-[6-[ethyl-[(1S,2R)-2-phenylcyclohexyl]carbamoyl]-2,2-dimethyl-3-oxo-7-(trifluoromethyl)-1,4-benzoxazin-4-yl]ethyl]carbamate

C36H40F3N3O5 — CID 58375861

IUPACbenzyl N-[2-[6-[ethyl-[(1S,2R)-2-phenylcyclohexyl]carbamoyl]-2,2-dimethyl-3-oxo-7-(trifluoromethyl)-1,4-benzoxazin-4-yl]ethyl]carbamate
SMILESCCN(C(=O)c1cc2c(cc1C(F)(F)F)OC(C)(C)C(=O)N2CCNC(=O)OCc1ccccc1)[C@H]1CCCC[C@@H]1c1ccccc1
InChIInChI=1S/C36H40F3N3O5/c1-4-41(29-18-12-11-17-26(29)25-15-9-6-10-16-25)32(43)27-21-30-31(22-28(27)36(37,38)39)47-35(2,3)33(44)42(30)20-19-40-34(45)46-23-24-13-7-5-8-14-24/h5-10,13-16,21-22,26,29H,4,11-12,17-20,23H2,1-3H3,(H,40,45)/t26-,29+/m1/s1
InChIKeyFEWUHBKWRGKAEK-UHSQPCAPSA-N
MW651.73 g/mol
LogP7.32
Rot. Bonds9

About benzyl N-[2-[6-[ethyl-[(1S,2R)-2-phenylcyclohexyl]carbamoyl]-2,2-dimethyl-3-oxo-7-(trifluoromethyl)-1,4-benzoxazin-4-yl]ethyl]carbamate

benzyl N-[2-[6-[ethyl-[(1S,2R)-2-phenylcyclohexyl]carbamoyl]-2,2-dimethyl-3-oxo-7-(trifluoromethyl)-1,4-benzoxazin-4-yl]ethyl]carbamate (PubChem CID 58375861) has the molecular formula C36H40F3N3O5 and a molecular weight of 651.73 g/mol. Its IUPAC name is benzyl N-[2-[6-[ethyl-[(1S,2R)-2-phenylcyclohexyl]carbamoyl]-2,2-dimethyl-3-oxo-7-(trifluoromethyl)-1,4-benzoxazin-4-yl]ethyl]carbamate.

Molecular Properties

Compound Namebenzyl N-[2-[6-[ethyl-[(1S,2R)-2-phenylcyclohexyl]carbamoyl]-2,2-dimethyl-3-oxo-7-(trifluoromethyl)-1,4-benzoxazin-4-yl]ethyl]carbamate
PubChem CID58375861
Molecular FormulaC36H40F3N3O5
Molecular Weight651.73 g/mol
Exact Mass651.29
IUPAC Namebenzyl N-[2-[6-[ethyl-[(1S,2R)-2-phenylcyclohexyl]carbamoyl]-2,2-dimethyl-3-oxo-7-(trifluoromethyl)-1,4-benzoxazin-4-yl]ethyl]carbamate
SMILESCCN(C(=O)c1cc2c(cc1C(F)(F)F)OC(C)(C)C(=O)N2CCNC(=O)OCc1ccccc1)[C@H]1CCCC[C@@H]1c1ccccc1
InChIInChI=1S/C36H40F3N3O5/c1-4-41(29-18-12-11-17-26(29)25-15-9-6-10-16-25)32(43)27-21-30-31(22-28(27)36(37,38)39)47-35(2,3)33(44)42(30)20-19-40-34(45)46-23-24-13-7-5-8-14-24/h5-10,13-16,21-22,26,29H,4,11-12,17-20,23H2,1-3H3,(H,40,45)/t26-,29+/m1/s1
InChIKeyFEWUHBKWRGKAEK-UHSQPCAPSA-N
XLogP7.32
TPSA88.18 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500651.73
LogP ≤ 57.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze benzyl N-[2-[6-[ethyl-[(1S,2R)-2-phenylcyclohexyl]carbamoyl]-2,2-dimethyl-3-oxo-7-(trifluoromethyl)-1,4-benzoxazin-4-yl]ethyl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of benzyl N-[2-[6-[ethyl-[(1S,2R)-2-phenylcyclohexyl]carbamoyl]-2,2-dimethyl-3-oxo-7-(trifluoromethyl)-1,4-benzoxazin-4-yl]ethyl]carbamate?
The IUPAC name of benzyl N-[2-[6-[ethyl-[(1S,2R)-2-phenylcyclohexyl]carbamoyl]-2,2-dimethyl-3-oxo-7-(trifluoromethyl)-1,4-benzoxazin-4-yl]ethyl]carbamate (CID 58375861) is benzyl N-[2-[6-[ethyl-[(1S,2R)-2-phenylcyclohexyl]carbamoyl]-2,2-dimethyl-3-oxo-7-(trifluoromethyl)-1,4-benzoxazin-4-yl]ethyl]carbamate.
What is the SMILES notation for benzyl N-[2-[6-[ethyl-[(1S,2R)-2-phenylcyclohexyl]carbamoyl]-2,2-dimethyl-3-oxo-7-(trifluoromethyl)-1,4-benzoxazin-4-yl]ethyl]carbamate?
The canonical SMILES for benzyl N-[2-[6-[ethyl-[(1S,2R)-2-phenylcyclohexyl]carbamoyl]-2,2-dimethyl-3-oxo-7-(trifluoromethyl)-1,4-benzoxazin-4-yl]ethyl]carbamate is CCN(C(=O)c1cc2c(cc1C(F)(F)F)OC(C)(C)C(=O)N2CCNC(=O)OCc1ccccc1)[C@H]1CCCC[C@@H]1c1ccccc1.
What is the InChIKey of benzyl N-[2-[6-[ethyl-[(1S,2R)-2-phenylcyclohexyl]carbamoyl]-2,2-dimethyl-3-oxo-7-(trifluoromethyl)-1,4-benzoxazin-4-yl]ethyl]carbamate?
The InChIKey is FEWUHBKWRGKAEK-UHSQPCAPSA-N. The full InChI is InChI=1S/C36H40F3N3O5/c1-4-41(29-18-12-11-17-26(29)25-15-9-6-10-16-25)32(43)27-21-30-31(22-28(27)36(37,38)39)47-35(2,3)33(44)42(30)20-19-40-34(45)46-23-24-13-7-5-8-14-24/h5-10,13-16,21-22,26,29H,4,11-12,17-20,23H2,1-3H3,(H,40,45)/t26-,29+/m1/s1.
What are the key properties of benzyl N-[2-[6-[ethyl-[(1S,2R)-2-phenylcyclohexyl]carbamoyl]-2,2-dimethyl-3-oxo-7-(trifluoromethyl)-1,4-benzoxazin-4-yl]ethyl]carbamate?
benzyl N-[2-[6-[ethyl-[(1S,2R)-2-phenylcyclohexyl]carbamoyl]-2,2-dimethyl-3-oxo-7-(trifluoromethyl)-1,4-benzoxazin-4-yl]ethyl]carbamate has a molecular weight of 651.73 g/mol, XLogP of 7.32, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[2-[6-[ethyl-[(1S,2R)-2-phenylcyclohexyl]carbamoyl]-2,2-dimethyl-3-oxo-7-(trifluoromethyl)-1,4-benzoxazin-4-yl]ethyl]carbamate is sourced from PubChem (CID 58375861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).