2-ethyl-7-[4-(4-ethylcyclohexyl)phenyl]-N-[4-fluoro-2-(trifluoromethyl)phenyl]-2,3-dihydro-1,4-benzoxazine-4-carboxamide

C32H34F4N2O2 — CID 58064411

IUPAC2-ethyl-7-[4-(4-ethylcyclohexyl)phenyl]-N-[4-fluoro-2-(trifluoromethyl)phenyl]-2,3-dihydro-1,4-benzoxazine-4-carboxamide
SMILESCCC1CCC(c2ccc(-c3ccc4c(c3)OC(CC)CN4C(=O)Nc3ccc(F)cc3C(F)(F)F)cc2)CC1
InChIInChI=1S/C32H34F4N2O2/c1-3-20-5-7-21(8-6-20)22-9-11-23(12-10-22)24-13-16-29-30(17-24)40-26(4-2)19-38(29)31(39)37-28-15-14-25(33)18-27(28)32(34,35)36/h9-18,20-21,26H,3-8,19H2,1-2H3,(H,37,39)
InChIKeyUVIDRWLDZQQBCF-UHFFFAOYSA-N
MW554.63 g/mol
LogP9.40
Rot. Bonds5

About 2-ethyl-7-[4-(4-ethylcyclohexyl)phenyl]-N-[4-fluoro-2-(trifluoromethyl)phenyl]-2,3-dihydro-1,4-benzoxazine-4-carboxamide

2-ethyl-7-[4-(4-ethylcyclohexyl)phenyl]-N-[4-fluoro-2-(trifluoromethyl)phenyl]-2,3-dihydro-1,4-benzoxazine-4-carboxamide (PubChem CID 58064411) has the molecular formula C32H34F4N2O2 and a molecular weight of 554.63 g/mol. Its IUPAC name is 2-ethyl-7-[4-(4-ethylcyclohexyl)phenyl]-N-[4-fluoro-2-(trifluoromethyl)phenyl]-2,3-dihydro-1,4-benzoxazine-4-carboxamide.

Molecular Properties

Compound Name2-ethyl-7-[4-(4-ethylcyclohexyl)phenyl]-N-[4-fluoro-2-(trifluoromethyl)phenyl]-2,3-dihydro-1,4-benzoxazine-4-carboxamide
PubChem CID58064411
Molecular FormulaC32H34F4N2O2
Molecular Weight554.63 g/mol
Exact Mass554.26
IUPAC Name2-ethyl-7-[4-(4-ethylcyclohexyl)phenyl]-N-[4-fluoro-2-(trifluoromethyl)phenyl]-2,3-dihydro-1,4-benzoxazine-4-carboxamide
SMILESCCC1CCC(c2ccc(-c3ccc4c(c3)OC(CC)CN4C(=O)Nc3ccc(F)cc3C(F)(F)F)cc2)CC1
InChIInChI=1S/C32H34F4N2O2/c1-3-20-5-7-21(8-6-20)22-9-11-23(12-10-22)24-13-16-29-30(17-24)40-26(4-2)19-38(29)31(39)37-28-15-14-25(33)18-27(28)32(34,35)36/h9-18,20-21,26H,3-8,19H2,1-2H3,(H,37,39)
InChIKeyUVIDRWLDZQQBCF-UHFFFAOYSA-N
XLogP9.40
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500554.63
LogP ≤ 59.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 2-ethyl-7-[4-(4-ethylcyclohexyl)phenyl]-N-[4-fluoro-2-(trifluoromethyl)phenyl]-2,3-dihydro-1,4-benzoxazine-4-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-ethyl-7-[4-(4-ethylcyclohexyl)phenyl]-N-[4-fluoro-2-(trifluoromethyl)phenyl]-2,3-dihydro-1,4-benzoxazine-4-carboxamide?
The IUPAC name of 2-ethyl-7-[4-(4-ethylcyclohexyl)phenyl]-N-[4-fluoro-2-(trifluoromethyl)phenyl]-2,3-dihydro-1,4-benzoxazine-4-carboxamide (CID 58064411) is 2-ethyl-7-[4-(4-ethylcyclohexyl)phenyl]-N-[4-fluoro-2-(trifluoromethyl)phenyl]-2,3-dihydro-1,4-benzoxazine-4-carboxamide.
What is the SMILES notation for 2-ethyl-7-[4-(4-ethylcyclohexyl)phenyl]-N-[4-fluoro-2-(trifluoromethyl)phenyl]-2,3-dihydro-1,4-benzoxazine-4-carboxamide?
The canonical SMILES for 2-ethyl-7-[4-(4-ethylcyclohexyl)phenyl]-N-[4-fluoro-2-(trifluoromethyl)phenyl]-2,3-dihydro-1,4-benzoxazine-4-carboxamide is CCC1CCC(c2ccc(-c3ccc4c(c3)OC(CC)CN4C(=O)Nc3ccc(F)cc3C(F)(F)F)cc2)CC1.
What is the InChIKey of 2-ethyl-7-[4-(4-ethylcyclohexyl)phenyl]-N-[4-fluoro-2-(trifluoromethyl)phenyl]-2,3-dihydro-1,4-benzoxazine-4-carboxamide?
The InChIKey is UVIDRWLDZQQBCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H34F4N2O2/c1-3-20-5-7-21(8-6-20)22-9-11-23(12-10-22)24-13-16-29-30(17-24)40-26(4-2)19-38(29)31(39)37-28-15-14-25(33)18-27(28)32(34,35)36/h9-18,20-21,26H,3-8,19H2,1-2H3,(H,37,39).
What are the key properties of 2-ethyl-7-[4-(4-ethylcyclohexyl)phenyl]-N-[4-fluoro-2-(trifluoromethyl)phenyl]-2,3-dihydro-1,4-benzoxazine-4-carboxamide?
2-ethyl-7-[4-(4-ethylcyclohexyl)phenyl]-N-[4-fluoro-2-(trifluoromethyl)phenyl]-2,3-dihydro-1,4-benzoxazine-4-carboxamide has a molecular weight of 554.63 g/mol, XLogP of 9.40, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-7-[4-(4-ethylcyclohexyl)phenyl]-N-[4-fluoro-2-(trifluoromethyl)phenyl]-2,3-dihydro-1,4-benzoxazine-4-carboxamide is sourced from PubChem (CID 58064411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).