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

C27H36F5N3O5 — CID 58375884

IUPAC4-[2-[(2,2-difluoroacetyl)amino]ethyl]-N-[4-(2-hydroxyethyl)cyclohexyl]-2,2-dimethyl-3-oxo-N-propan-2-yl-7-(trifluoromethyl)-1,4-benzoxazine-6-carboxamide
SMILESCC(C)N(C(=O)c1cc2c(cc1C(F)(F)F)OC(C)(C)C(=O)N2CCNC(=O)C(F)F)C1CCC(CCO)CC1
InChIInChI=1S/C27H36F5N3O5/c1-15(2)35(17-7-5-16(6-8-17)9-12-36)24(38)18-13-20-21(14-19(18)27(30,31)32)40-26(3,4)25(39)34(20)11-10-33-23(37)22(28)29/h13-17,22,36H,5-12H2,1-4H3,(H,33,37)
InChIKeyBQQJOGFZKMCUAM-UHFFFAOYSA-N
MW577.59 g/mol
LogP4.38
Rot. Bonds9

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

4-[2-[(2,2-difluoroacetyl)amino]ethyl]-N-[4-(2-hydroxyethyl)cyclohexyl]-2,2-dimethyl-3-oxo-N-propan-2-yl-7-(trifluoromethyl)-1,4-benzoxazine-6-carboxamide (PubChem CID 58375884) has the molecular formula C27H36F5N3O5 and a molecular weight of 577.59 g/mol. Its IUPAC name is 4-[2-[(2,2-difluoroacetyl)amino]ethyl]-N-[4-(2-hydroxyethyl)cyclohexyl]-2,2-dimethyl-3-oxo-N-propan-2-yl-7-(trifluoromethyl)-1,4-benzoxazine-6-carboxamide.

Molecular Properties

Compound Name4-[2-[(2,2-difluoroacetyl)amino]ethyl]-N-[4-(2-hydroxyethyl)cyclohexyl]-2,2-dimethyl-3-oxo-N-propan-2-yl-7-(trifluoromethyl)-1,4-benzoxazine-6-carboxamide
PubChem CID58375884
Molecular FormulaC27H36F5N3O5
Molecular Weight577.59 g/mol
Exact Mass577.26
IUPAC Name4-[2-[(2,2-difluoroacetyl)amino]ethyl]-N-[4-(2-hydroxyethyl)cyclohexyl]-2,2-dimethyl-3-oxo-N-propan-2-yl-7-(trifluoromethyl)-1,4-benzoxazine-6-carboxamide
SMILESCC(C)N(C(=O)c1cc2c(cc1C(F)(F)F)OC(C)(C)C(=O)N2CCNC(=O)C(F)F)C1CCC(CCO)CC1
InChIInChI=1S/C27H36F5N3O5/c1-15(2)35(17-7-5-16(6-8-17)9-12-36)24(38)18-13-20-21(14-19(18)27(30,31)32)40-26(3,4)25(39)34(20)11-10-33-23(37)22(28)29/h13-17,22,36H,5-12H2,1-4H3,(H,33,37)
InChIKeyBQQJOGFZKMCUAM-UHFFFAOYSA-N
XLogP4.38
TPSA99.18 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500577.59
LogP ≤ 54.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 4-[2-[(2,2-difluoroacetyl)amino]ethyl]-N-[4-(2-hydroxyethyl)cyclohexyl]-2,2-dimethyl-3-oxo-N-propan-2-yl-7-(trifluoromethyl)-1,4-benzoxazine-6-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[2-[(2,2-difluoroacetyl)amino]ethyl]-N-[4-(2-hydroxyethyl)cyclohexyl]-2,2-dimethyl-3-oxo-N-propan-2-yl-7-(trifluoromethyl)-1,4-benzoxazine-6-carboxamide?
The IUPAC name of 4-[2-[(2,2-difluoroacetyl)amino]ethyl]-N-[4-(2-hydroxyethyl)cyclohexyl]-2,2-dimethyl-3-oxo-N-propan-2-yl-7-(trifluoromethyl)-1,4-benzoxazine-6-carboxamide (CID 58375884) is 4-[2-[(2,2-difluoroacetyl)amino]ethyl]-N-[4-(2-hydroxyethyl)cyclohexyl]-2,2-dimethyl-3-oxo-N-propan-2-yl-7-(trifluoromethyl)-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-dimethyl-3-oxo-N-propan-2-yl-7-(trifluoromethyl)-1,4-benzoxazine-6-carboxamide?
The canonical SMILES for 4-[2-[(2,2-difluoroacetyl)amino]ethyl]-N-[4-(2-hydroxyethyl)cyclohexyl]-2,2-dimethyl-3-oxo-N-propan-2-yl-7-(trifluoromethyl)-1,4-benzoxazine-6-carboxamide is CC(C)N(C(=O)c1cc2c(cc1C(F)(F)F)OC(C)(C)C(=O)N2CCNC(=O)C(F)F)C1CCC(CCO)CC1.
What is the InChIKey of 4-[2-[(2,2-difluoroacetyl)amino]ethyl]-N-[4-(2-hydroxyethyl)cyclohexyl]-2,2-dimethyl-3-oxo-N-propan-2-yl-7-(trifluoromethyl)-1,4-benzoxazine-6-carboxamide?
The InChIKey is BQQJOGFZKMCUAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H36F5N3O5/c1-15(2)35(17-7-5-16(6-8-17)9-12-36)24(38)18-13-20-21(14-19(18)27(30,31)32)40-26(3,4)25(39)34(20)11-10-33-23(37)22(28)29/h13-17,22,36H,5-12H2,1-4H3,(H,33,37).
What are the key properties of 4-[2-[(2,2-difluoroacetyl)amino]ethyl]-N-[4-(2-hydroxyethyl)cyclohexyl]-2,2-dimethyl-3-oxo-N-propan-2-yl-7-(trifluoromethyl)-1,4-benzoxazine-6-carboxamide?
4-[2-[(2,2-difluoroacetyl)amino]ethyl]-N-[4-(2-hydroxyethyl)cyclohexyl]-2,2-dimethyl-3-oxo-N-propan-2-yl-7-(trifluoromethyl)-1,4-benzoxazine-6-carboxamide has a molecular weight of 577.59 g/mol, XLogP of 4.38, 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-dimethyl-3-oxo-N-propan-2-yl-7-(trifluoromethyl)-1,4-benzoxazine-6-carboxamide is sourced from PubChem (CID 58375884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).