4-[2-[(2,2-difluoroacetyl)amino]ethyl]-N-[4-(2-hydroxyethyl)cyclohexyl]-2,2,7-trimethyl-3-oxo-N-propan-2-yl-1,4-benzoxazine-6-carboxamide

C27H39F2N3O5 — CID 58375801

About 4-[2-[(2,2-difluoroacetyl)amino]ethyl]-N-[4-(2-hydroxyethyl)cyclohexyl]-2,2,7-trimethyl-3-oxo-N-propan-2-yl-1,4-benzoxazine-6-carboxamide

4-[2-[(2,2-difluoroacetyl)amino]ethyl]-N-[4-(2-hydroxyethyl)cyclohexyl]-2,2,7-trimethyl-3-oxo-N-propan-2-yl-1,4-benzoxazine-6-carboxamide (PubChem CID 58375801) has the molecular formula C27H39F2N3O5 and a molecular weight of 523.62 g/mol. Its IUPAC name is 4-[2-[(2,2-difluoroacetyl)amino]ethyl]-N-[4-(2-hydroxyethyl)cyclohexyl]-2,2,7-trimethyl-3-oxo-N-propan-2-yl-1,4-benzoxazine-6-carboxamide.

Molecular Properties

• Compound Name: 4-[2-[(2,2-difluoroacetyl)amino]ethyl]-N-[4-(2-hydroxyethyl)cyclohexyl]-2,2,7-trimethyl-3-oxo-N-propan-2-yl-1,4-benzoxazine-6-carboxamide
• PubChem CID: 58375801
• Molecular Formula: C27H39F2N3O5
• Molecular Weight: 523.62 g/mol
• Exact Mass: 523.29
• IUPAC Name: 4-[2-[(2,2-difluoroacetyl)amino]ethyl]-N-[4-(2-hydroxyethyl)cyclohexyl]-2,2,7-trimethyl-3-oxo-N-propan-2-yl-1,4-benzoxazine-6-carboxamide
• SMILES: Cc1cc2c(cc1C(=O)N(C(C)C)C1CCC(CCO)CC1)N(CCNC(=O)C(F)F)C(=O)C(C)(C)O2
• InChI: InChI=1S/C27H39F2N3O5/c1-16(2)32(19-8-6-18(7-9-19)10-13-33)25(35)20-15-21-22(14-17(20)3)37-27(4,5)26(36)31(21)12-11-30-24(34)23(28)29/h14-16,18-19,23,33H,6-13H2,1-5H3,(H,30,34)
• InChIKey: QRQYAPHOIGRIEJ-UHFFFAOYSA-N
• XLogP: 3.67
• TPSA: 99.18 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	523.62
LogP ≤ 5	3.67
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 4-[2-[(2,2-difluoroacetyl)amino]ethyl]-N-[4-(2-hydroxyethyl)cyclohexyl]-2,2,7-trimethyl-3-oxo-N-propan-2-yl-1,4-benzoxazine-6-carboxamide?

The IUPAC name of 4-[2-[(2,2-difluoroacetyl)amino]ethyl]-N-[4-(2-hydroxyethyl)cyclohexyl]-2,2,7-trimethyl-3-oxo-N-propan-2-yl-1,4-benzoxazine-6-carboxamide (CID 58375801) is 4-[2-[(2,2-difluoroacetyl)amino]ethyl]-N-[4-(2-hydroxyethyl)cyclohexyl]-2,2,7-trimethyl-3-oxo-N-propan-2-yl-1,4-benzoxazine-6-carboxamide.

What is the SMILES notation for 4-[2-[(2,2-difluoroacetyl)amino]ethyl]-N-[4-(2-hydroxyethyl)cyclohexyl]-2,2,7-trimethyl-3-oxo-N-propan-2-yl-1,4-benzoxazine-6-carboxamide?

The canonical SMILES for 4-[2-[(2,2-difluoroacetyl)amino]ethyl]-N-[4-(2-hydroxyethyl)cyclohexyl]-2,2,7-trimethyl-3-oxo-N-propan-2-yl-1,4-benzoxazine-6-carboxamide is Cc1cc2c(cc1C(=O)N(C(C)C)C1CCC(CCO)CC1)N(CCNC(=O)C(F)F)C(=O)C(C)(C)O2.

What is the InChIKey of 4-[2-[(2,2-difluoroacetyl)amino]ethyl]-N-[4-(2-hydroxyethyl)cyclohexyl]-2,2,7-trimethyl-3-oxo-N-propan-2-yl-1,4-benzoxazine-6-carboxamide?

The InChIKey is QRQYAPHOIGRIEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H39F2N3O5/c1-16(2)32(19-8-6-18(7-9-19)10-13-33)25(35)20-15-21-22(14-17(20)3)37-27(4,5)26(36)31(21)12-11-30-24(34)23(28)29/h14-16,18-19,23,33H,6-13H2,1-5H3,(H,30,34).

What are the key properties of 4-[2-[(2,2-difluoroacetyl)amino]ethyl]-N-[4-(2-hydroxyethyl)cyclohexyl]-2,2,7-trimethyl-3-oxo-N-propan-2-yl-1,4-benzoxazine-6-carboxamide?

4-[2-[(2,2-difluoroacetyl)amino]ethyl]-N-[4-(2-hydroxyethyl)cyclohexyl]-2,2,7-trimethyl-3-oxo-N-propan-2-yl-1,4-benzoxazine-6-carboxamide has a molecular weight of 523.62 g/mol, XLogP of 3.67, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-[(2,2-difluoroacetyl)amino]ethyl]-N-[4-(2-hydroxyethyl)cyclohexyl]-2,2,7-trimethyl-3-oxo-N-propan-2-yl-1,4-benzoxazine-6-carboxamide is sourced from PubChem (CID 58375801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).