1-[8-[(E)-2-(2-chloro-6-fluorophenyl)prop-1-enyl]-6-[3-(trifluoromethyl)phenyl]sulfonyl-2,4,4a,5-tetrahydro-1H-pyrazino[1,2-a]quinoxalin-3-yl]cyclobutane-1-carboxamide

C32H31ClF4N4O3S — CID 175495631

About 1-[8-[(E)-2-(2-chloro-6-fluorophenyl)prop-1-enyl]-6-[3-(trifluoromethyl)phenyl]sulfonyl-2,4,4a,5-tetrahydro-1H-pyrazino[1,2-a]quinoxalin-3-yl]cyclobutane-1-carboxamide

1-[8-[(E)-2-(2-chloro-6-fluorophenyl)prop-1-enyl]-6-[3-(trifluoromethyl)phenyl]sulfonyl-2,4,4a,5-tetrahydro-1H-pyrazino[1,2-a]quinoxalin-3-yl]cyclobutane-1-carboxamide (PubChem CID 175495631) has the molecular formula C32H31ClF4N4O3S and a molecular weight of 663.14 g/mol. Its IUPAC name is 1-[8-[(E)-2-(2-chloro-6-fluorophenyl)prop-1-enyl]-6-[3-(trifluoromethyl)phenyl]sulfonyl-2,4,4a,5-tetrahydro-1H-pyrazino[1,2-a]quinoxalin-3-yl]cyclobutane-1-carboxamide.

Molecular Properties

• Compound Name: 1-[8-[(E)-2-(2-chloro-6-fluorophenyl)prop-1-enyl]-6-[3-(trifluoromethyl)phenyl]sulfonyl-2,4,4a,5-tetrahydro-1H-pyrazino[1,2-a]quinoxalin-3-yl]cyclobutane-1-carboxamide
• PubChem CID: 175495631
• Molecular Formula: C32H31ClF4N4O3S
• Molecular Weight: 663.14 g/mol
• Exact Mass: 662.17
• IUPAC Name: 1-[8-[(E)-2-(2-chloro-6-fluorophenyl)prop-1-enyl]-6-[3-(trifluoromethyl)phenyl]sulfonyl-2,4,4a,5-tetrahydro-1H-pyrazino[1,2-a]quinoxalin-3-yl]cyclobutane-1-carboxamide
• SMILES: C/C(=C\c1ccc2c(c1)N(S(=O)(=O)c1cccc(C(F)(F)F)c1)CC1CN(C3(C(N)=O)CCC3)CCN21)c1c(F)cccc1Cl
• InChI: InChI=1S/C32H31ClF4N4O3S/c1-20(29-25(33)7-3-8-26(29)34)15-21-9-10-27-28(16-21)41(45(43,44)24-6-2-5-22(17-24)32(35,36)37)19-23-18-39(13-14-40(23)27)31(30(38)42)11-4-12-31/h2-3,5-10,15-17,23H,4,11-14,18-19H2,1H3,(H2,38,42)/b20-15+
• InChIKey: FTFJYCGNUJIONT-HMMYKYKNSA-N
• XLogP: 6.17
• TPSA: 86.95 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	663.14
LogP ≤ 5	6.17
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[8-[(E)-2-(2-chloro-6-fluorophenyl)prop-1-enyl]-6-[3-(trifluoromethyl)phenyl]sulfonyl-2,4,4a,5-tetrahydro-1H-pyrazino[1,2-a]quinoxalin-3-yl]cyclobutane-1-carboxamide?

The IUPAC name of 1-[8-[(E)-2-(2-chloro-6-fluorophenyl)prop-1-enyl]-6-[3-(trifluoromethyl)phenyl]sulfonyl-2,4,4a,5-tetrahydro-1H-pyrazino[1,2-a]quinoxalin-3-yl]cyclobutane-1-carboxamide (CID 175495631) is 1-[8-[(E)-2-(2-chloro-6-fluorophenyl)prop-1-enyl]-6-[3-(trifluoromethyl)phenyl]sulfonyl-2,4,4a,5-tetrahydro-1H-pyrazino[1,2-a]quinoxalin-3-yl]cyclobutane-1-carboxamide.

What is the SMILES notation for 1-[8-[(E)-2-(2-chloro-6-fluorophenyl)prop-1-enyl]-6-[3-(trifluoromethyl)phenyl]sulfonyl-2,4,4a,5-tetrahydro-1H-pyrazino[1,2-a]quinoxalin-3-yl]cyclobutane-1-carboxamide?

The canonical SMILES for 1-[8-[(E)-2-(2-chloro-6-fluorophenyl)prop-1-enyl]-6-[3-(trifluoromethyl)phenyl]sulfonyl-2,4,4a,5-tetrahydro-1H-pyrazino[1,2-a]quinoxalin-3-yl]cyclobutane-1-carboxamide is C/C(=C\c1ccc2c(c1)N(S(=O)(=O)c1cccc(C(F)(F)F)c1)CC1CN(C3(C(N)=O)CCC3)CCN21)c1c(F)cccc1Cl.

What is the InChIKey of 1-[8-[(E)-2-(2-chloro-6-fluorophenyl)prop-1-enyl]-6-[3-(trifluoromethyl)phenyl]sulfonyl-2,4,4a,5-tetrahydro-1H-pyrazino[1,2-a]quinoxalin-3-yl]cyclobutane-1-carboxamide?

The InChIKey is FTFJYCGNUJIONT-HMMYKYKNSA-N. The full InChI is InChI=1S/C32H31ClF4N4O3S/c1-20(29-25(33)7-3-8-26(29)34)15-21-9-10-27-28(16-21)41(45(43,44)24-6-2-5-22(17-24)32(35,36)37)19-23-18-39(13-14-40(23)27)31(30(38)42)11-4-12-31/h2-3,5-10,15-17,23H,4,11-14,18-19H2,1H3,(H2,38,42)/b20-15+.

What are the key properties of 1-[8-[(E)-2-(2-chloro-6-fluorophenyl)prop-1-enyl]-6-[3-(trifluoromethyl)phenyl]sulfonyl-2,4,4a,5-tetrahydro-1H-pyrazino[1,2-a]quinoxalin-3-yl]cyclobutane-1-carboxamide?

1-[8-[(E)-2-(2-chloro-6-fluorophenyl)prop-1-enyl]-6-[3-(trifluoromethyl)phenyl]sulfonyl-2,4,4a,5-tetrahydro-1H-pyrazino[1,2-a]quinoxalin-3-yl]cyclobutane-1-carboxamide has a molecular weight of 663.14 g/mol, XLogP of 6.17, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[8-[(E)-2-(2-chloro-6-fluorophenyl)prop-1-enyl]-6-[3-(trifluoromethyl)phenyl]sulfonyl-2,4,4a,5-tetrahydro-1H-pyrazino[1,2-a]quinoxalin-3-yl]cyclobutane-1-carboxamide is sourced from PubChem (CID 175495631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).