(4,4-difluorocyclohexyl) 4-acetyl-3-methyl-7-(4-methylsulfonylphenyl)-2,3-dihydroquinoxaline-1-carboxylate

C25H28F2N2O5S — CID 118079666

IUPAC(4,4-difluorocyclohexyl) 4-acetyl-3-methyl-7-(4-methylsulfonylphenyl)-2,3-dihydroquinoxaline-1-carboxylate
SMILESCC(=O)N1c2ccc(-c3ccc(S(C)(=O)=O)cc3)cc2N(C(=O)OC2CCC(F)(F)CC2)CC1C
InChIInChI=1S/C25H28F2N2O5S/c1-16-15-28(24(31)34-20-10-12-25(26,27)13-11-20)23-14-19(6-9-22(23)29(16)17(2)30)18-4-7-21(8-5-18)35(3,32)33/h4-9,14,16,20H,10-13,15H2,1-3H3
InChIKeyWGURWCTVCAWBRK-UHFFFAOYSA-N
MW506.57 g/mol
LogP5.03
Rot. Bonds3

About (4,4-difluorocyclohexyl) 4-acetyl-3-methyl-7-(4-methylsulfonylphenyl)-2,3-dihydroquinoxaline-1-carboxylate

(4,4-difluorocyclohexyl) 4-acetyl-3-methyl-7-(4-methylsulfonylphenyl)-2,3-dihydroquinoxaline-1-carboxylate (PubChem CID 118079666) has the molecular formula C25H28F2N2O5S and a molecular weight of 506.57 g/mol. Its IUPAC name is (4,4-difluorocyclohexyl) 4-acetyl-3-methyl-7-(4-methylsulfonylphenyl)-2,3-dihydroquinoxaline-1-carboxylate.

Molecular Properties

Compound Name(4,4-difluorocyclohexyl) 4-acetyl-3-methyl-7-(4-methylsulfonylphenyl)-2,3-dihydroquinoxaline-1-carboxylate
PubChem CID118079666
Molecular FormulaC25H28F2N2O5S
Molecular Weight506.57 g/mol
Exact Mass506.17
IUPAC Name(4,4-difluorocyclohexyl) 4-acetyl-3-methyl-7-(4-methylsulfonylphenyl)-2,3-dihydroquinoxaline-1-carboxylate
SMILESCC(=O)N1c2ccc(-c3ccc(S(C)(=O)=O)cc3)cc2N(C(=O)OC2CCC(F)(F)CC2)CC1C
InChIInChI=1S/C25H28F2N2O5S/c1-16-15-28(24(31)34-20-10-12-25(26,27)13-11-20)23-14-19(6-9-22(23)29(16)17(2)30)18-4-7-21(8-5-18)35(3,32)33/h4-9,14,16,20H,10-13,15H2,1-3H3
InChIKeyWGURWCTVCAWBRK-UHFFFAOYSA-N
XLogP5.03
TPSA83.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500506.57
LogP ≤ 55.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze (4,4-difluorocyclohexyl) 4-acetyl-3-methyl-7-(4-methylsulfonylphenyl)-2,3-dihydroquinoxaline-1-carboxylate 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 (4,4-difluorocyclohexyl) 4-acetyl-3-methyl-7-(4-methylsulfonylphenyl)-2,3-dihydroquinoxaline-1-carboxylate?
The IUPAC name of (4,4-difluorocyclohexyl) 4-acetyl-3-methyl-7-(4-methylsulfonylphenyl)-2,3-dihydroquinoxaline-1-carboxylate (CID 118079666) is (4,4-difluorocyclohexyl) 4-acetyl-3-methyl-7-(4-methylsulfonylphenyl)-2,3-dihydroquinoxaline-1-carboxylate.
What is the SMILES notation for (4,4-difluorocyclohexyl) 4-acetyl-3-methyl-7-(4-methylsulfonylphenyl)-2,3-dihydroquinoxaline-1-carboxylate?
The canonical SMILES for (4,4-difluorocyclohexyl) 4-acetyl-3-methyl-7-(4-methylsulfonylphenyl)-2,3-dihydroquinoxaline-1-carboxylate is CC(=O)N1c2ccc(-c3ccc(S(C)(=O)=O)cc3)cc2N(C(=O)OC2CCC(F)(F)CC2)CC1C.
What is the InChIKey of (4,4-difluorocyclohexyl) 4-acetyl-3-methyl-7-(4-methylsulfonylphenyl)-2,3-dihydroquinoxaline-1-carboxylate?
The InChIKey is WGURWCTVCAWBRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28F2N2O5S/c1-16-15-28(24(31)34-20-10-12-25(26,27)13-11-20)23-14-19(6-9-22(23)29(16)17(2)30)18-4-7-21(8-5-18)35(3,32)33/h4-9,14,16,20H,10-13,15H2,1-3H3.
What are the key properties of (4,4-difluorocyclohexyl) 4-acetyl-3-methyl-7-(4-methylsulfonylphenyl)-2,3-dihydroquinoxaline-1-carboxylate?
(4,4-difluorocyclohexyl) 4-acetyl-3-methyl-7-(4-methylsulfonylphenyl)-2,3-dihydroquinoxaline-1-carboxylate has a molecular weight of 506.57 g/mol, XLogP of 5.03, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4,4-difluorocyclohexyl) 4-acetyl-3-methyl-7-(4-methylsulfonylphenyl)-2,3-dihydroquinoxaline-1-carboxylate is sourced from PubChem (CID 118079666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).