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

C31H32F4N2O2 — CID 58064432

IUPAC7-[4-(4-ethylcyclohexyl)phenyl]-N-[4-fluoro-2-(trifluoromethyl)phenyl]-2-methyl-2,3-dihydro-1,4-benzoxazine-4-carboxamide
SMILESCCC1CCC(c2ccc(-c3ccc4c(c3)OC(C)CN4C(=O)Nc3ccc(F)cc3C(F)(F)F)cc2)CC1
InChIInChI=1S/C31H32F4N2O2/c1-3-20-4-6-21(7-5-20)22-8-10-23(11-9-22)24-12-15-28-29(16-24)39-19(2)18-37(28)30(38)36-27-14-13-25(32)17-26(27)31(33,34)35/h8-17,19-21H,3-7,18H2,1-2H3,(H,36,38)
InChIKeyPCYBSABTSJOKDW-UHFFFAOYSA-N
MW540.60 g/mol
LogP9.01
Rot. Bonds4

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

7-[4-(4-ethylcyclohexyl)phenyl]-N-[4-fluoro-2-(trifluoromethyl)phenyl]-2-methyl-2,3-dihydro-1,4-benzoxazine-4-carboxamide (PubChem CID 58064432) has the molecular formula C31H32F4N2O2 and a molecular weight of 540.60 g/mol. Its IUPAC name is 7-[4-(4-ethylcyclohexyl)phenyl]-N-[4-fluoro-2-(trifluoromethyl)phenyl]-2-methyl-2,3-dihydro-1,4-benzoxazine-4-carboxamide.

Molecular Properties

Compound Name7-[4-(4-ethylcyclohexyl)phenyl]-N-[4-fluoro-2-(trifluoromethyl)phenyl]-2-methyl-2,3-dihydro-1,4-benzoxazine-4-carboxamide
PubChem CID58064432
Molecular FormulaC31H32F4N2O2
Molecular Weight540.60 g/mol
Exact Mass540.24
IUPAC Name7-[4-(4-ethylcyclohexyl)phenyl]-N-[4-fluoro-2-(trifluoromethyl)phenyl]-2-methyl-2,3-dihydro-1,4-benzoxazine-4-carboxamide
SMILESCCC1CCC(c2ccc(-c3ccc4c(c3)OC(C)CN4C(=O)Nc3ccc(F)cc3C(F)(F)F)cc2)CC1
InChIInChI=1S/C31H32F4N2O2/c1-3-20-4-6-21(7-5-20)22-8-10-23(11-9-22)24-12-15-28-29(16-24)39-19(2)18-37(28)30(38)36-27-14-13-25(32)17-26(27)31(33,34)35/h8-17,19-21H,3-7,18H2,1-2H3,(H,36,38)
InChIKeyPCYBSABTSJOKDW-UHFFFAOYSA-N
XLogP9.01
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500540.60
LogP ≤ 59.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 7-[4-(4-ethylcyclohexyl)phenyl]-N-[4-fluoro-2-(trifluoromethyl)phenyl]-2-methyl-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 7-[4-(4-ethylcyclohexyl)phenyl]-N-[4-fluoro-2-(trifluoromethyl)phenyl]-2-methyl-2,3-dihydro-1,4-benzoxazine-4-carboxamide?
The IUPAC name of 7-[4-(4-ethylcyclohexyl)phenyl]-N-[4-fluoro-2-(trifluoromethyl)phenyl]-2-methyl-2,3-dihydro-1,4-benzoxazine-4-carboxamide (CID 58064432) is 7-[4-(4-ethylcyclohexyl)phenyl]-N-[4-fluoro-2-(trifluoromethyl)phenyl]-2-methyl-2,3-dihydro-1,4-benzoxazine-4-carboxamide.
What is the SMILES notation for 7-[4-(4-ethylcyclohexyl)phenyl]-N-[4-fluoro-2-(trifluoromethyl)phenyl]-2-methyl-2,3-dihydro-1,4-benzoxazine-4-carboxamide?
The canonical SMILES for 7-[4-(4-ethylcyclohexyl)phenyl]-N-[4-fluoro-2-(trifluoromethyl)phenyl]-2-methyl-2,3-dihydro-1,4-benzoxazine-4-carboxamide is CCC1CCC(c2ccc(-c3ccc4c(c3)OC(C)CN4C(=O)Nc3ccc(F)cc3C(F)(F)F)cc2)CC1.
What is the InChIKey of 7-[4-(4-ethylcyclohexyl)phenyl]-N-[4-fluoro-2-(trifluoromethyl)phenyl]-2-methyl-2,3-dihydro-1,4-benzoxazine-4-carboxamide?
The InChIKey is PCYBSABTSJOKDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H32F4N2O2/c1-3-20-4-6-21(7-5-20)22-8-10-23(11-9-22)24-12-15-28-29(16-24)39-19(2)18-37(28)30(38)36-27-14-13-25(32)17-26(27)31(33,34)35/h8-17,19-21H,3-7,18H2,1-2H3,(H,36,38).
What are the key properties of 7-[4-(4-ethylcyclohexyl)phenyl]-N-[4-fluoro-2-(trifluoromethyl)phenyl]-2-methyl-2,3-dihydro-1,4-benzoxazine-4-carboxamide?
7-[4-(4-ethylcyclohexyl)phenyl]-N-[4-fluoro-2-(trifluoromethyl)phenyl]-2-methyl-2,3-dihydro-1,4-benzoxazine-4-carboxamide has a molecular weight of 540.60 g/mol, XLogP of 9.01, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[4-(4-ethylcyclohexyl)phenyl]-N-[4-fluoro-2-(trifluoromethyl)phenyl]-2-methyl-2,3-dihydro-1,4-benzoxazine-4-carboxamide is sourced from PubChem (CID 58064432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).