N-[2-[6-[3-(difluoromethoxy)-5-fluorophenyl]-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydroquinoxalin-1-yl]ethyl]-N-methylacetamide

C27H25F6N3O4S — CID 155021304

IUPACN-[2-[6-[3-(difluoromethoxy)-5-fluorophenyl]-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydroquinoxalin-1-yl]ethyl]-N-methylacetamide
SMILESCC(=O)N(C)CCN1CCN(S(=O)(=O)c2cccc(C(F)(F)F)c2)c2cc(-c3cc(F)cc(OC(F)F)c3)ccc21
InChIInChI=1S/C27H25F6N3O4S/c1-17(37)34(2)8-9-35-10-11-36(41(38,39)23-5-3-4-20(15-23)27(31,32)33)25-14-18(6-7-24(25)35)19-12-21(28)16-22(13-19)40-26(29)30/h3-7,12-16,26H,8-11H2,1-2H3
InChIKeyPTRQCJTVVCNLBL-UHFFFAOYSA-N
MW601.57 g/mol
LogP5.61
Rot. Bonds8

About N-[2-[6-[3-(difluoromethoxy)-5-fluorophenyl]-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydroquinoxalin-1-yl]ethyl]-N-methylacetamide

N-[2-[6-[3-(difluoromethoxy)-5-fluorophenyl]-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydroquinoxalin-1-yl]ethyl]-N-methylacetamide (PubChem CID 155021304) has the molecular formula C27H25F6N3O4S and a molecular weight of 601.57 g/mol. Its IUPAC name is N-[2-[6-[3-(difluoromethoxy)-5-fluorophenyl]-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydroquinoxalin-1-yl]ethyl]-N-methylacetamide.

Molecular Properties

Compound NameN-[2-[6-[3-(difluoromethoxy)-5-fluorophenyl]-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydroquinoxalin-1-yl]ethyl]-N-methylacetamide
PubChem CID155021304
Molecular FormulaC27H25F6N3O4S
Molecular Weight601.57 g/mol
Exact Mass601.15
IUPAC NameN-[2-[6-[3-(difluoromethoxy)-5-fluorophenyl]-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydroquinoxalin-1-yl]ethyl]-N-methylacetamide
SMILESCC(=O)N(C)CCN1CCN(S(=O)(=O)c2cccc(C(F)(F)F)c2)c2cc(-c3cc(F)cc(OC(F)F)c3)ccc21
InChIInChI=1S/C27H25F6N3O4S/c1-17(37)34(2)8-9-35-10-11-36(41(38,39)23-5-3-4-20(15-23)27(31,32)33)25-14-18(6-7-24(25)35)19-12-21(28)16-22(13-19)40-26(29)30/h3-7,12-16,26H,8-11H2,1-2H3
InChIKeyPTRQCJTVVCNLBL-UHFFFAOYSA-N
XLogP5.61
TPSA70.16 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500601.57
LogP ≤ 55.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[2-[6-[3-(difluoromethoxy)-5-fluorophenyl]-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydroquinoxalin-1-yl]ethyl]-N-methylacetamide?
The IUPAC name of N-[2-[6-[3-(difluoromethoxy)-5-fluorophenyl]-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydroquinoxalin-1-yl]ethyl]-N-methylacetamide (CID 155021304) is N-[2-[6-[3-(difluoromethoxy)-5-fluorophenyl]-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydroquinoxalin-1-yl]ethyl]-N-methylacetamide.
What is the SMILES notation for N-[2-[6-[3-(difluoromethoxy)-5-fluorophenyl]-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydroquinoxalin-1-yl]ethyl]-N-methylacetamide?
The canonical SMILES for N-[2-[6-[3-(difluoromethoxy)-5-fluorophenyl]-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydroquinoxalin-1-yl]ethyl]-N-methylacetamide is CC(=O)N(C)CCN1CCN(S(=O)(=O)c2cccc(C(F)(F)F)c2)c2cc(-c3cc(F)cc(OC(F)F)c3)ccc21.
What is the InChIKey of N-[2-[6-[3-(difluoromethoxy)-5-fluorophenyl]-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydroquinoxalin-1-yl]ethyl]-N-methylacetamide?
The InChIKey is PTRQCJTVVCNLBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25F6N3O4S/c1-17(37)34(2)8-9-35-10-11-36(41(38,39)23-5-3-4-20(15-23)27(31,32)33)25-14-18(6-7-24(25)35)19-12-21(28)16-22(13-19)40-26(29)30/h3-7,12-16,26H,8-11H2,1-2H3.
What are the key properties of N-[2-[6-[3-(difluoromethoxy)-5-fluorophenyl]-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydroquinoxalin-1-yl]ethyl]-N-methylacetamide?
N-[2-[6-[3-(difluoromethoxy)-5-fluorophenyl]-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydroquinoxalin-1-yl]ethyl]-N-methylacetamide has a molecular weight of 601.57 g/mol, XLogP of 5.61, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[6-[3-(difluoromethoxy)-5-fluorophenyl]-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydroquinoxalin-1-yl]ethyl]-N-methylacetamide is sourced from PubChem (CID 155021304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).