ethyl 4-[[3,5-bis(trifluoromethyl)phenyl]methyl-methylsulfanylcarbonylamino]-2-methyl-2,3,4,6,7,8-hexahydrocyclopenta[g]quinoline-1-carboxylate

C27H28F6N2O3S — CID 57022744

About ethyl 4-[[3,5-bis(trifluoromethyl)phenyl]methyl-methylsulfanylcarbonylamino]-2-methyl-2,3,4,6,7,8-hexahydrocyclopenta[g]quinoline-1-carboxylate

ethyl 4-[[3,5-bis(trifluoromethyl)phenyl]methyl-methylsulfanylcarbonylamino]-2-methyl-2,3,4,6,7,8-hexahydrocyclopenta[g]quinoline-1-carboxylate (PubChem CID 57022744) has the molecular formula C27H28F6N2O3S and a molecular weight of 574.59 g/mol. Its IUPAC name is ethyl 4-[[3,5-bis(trifluoromethyl)phenyl]methyl-methylsulfanylcarbonylamino]-2-methyl-2,3,4,6,7,8-hexahydrocyclopenta[g]quinoline-1-carboxylate.

Molecular Properties

• Compound Name: ethyl 4-[[3,5-bis(trifluoromethyl)phenyl]methyl-methylsulfanylcarbonylamino]-2-methyl-2,3,4,6,7,8-hexahydrocyclopenta[g]quinoline-1-carboxylate
• PubChem CID: 57022744
• Molecular Formula: C27H28F6N2O3S
• Molecular Weight: 574.59 g/mol
• Exact Mass: 574.17
• IUPAC Name: ethyl 4-[[3,5-bis(trifluoromethyl)phenyl]methyl-methylsulfanylcarbonylamino]-2-methyl-2,3,4,6,7,8-hexahydrocyclopenta[g]quinoline-1-carboxylate
• SMILES: CCOC(=O)N1c2cc3c(cc2C(N(Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)C(=O)SC)CC1C)CCC3
• InChI: InChI=1S/C27H28F6N2O3S/c1-4-38-24(36)35-15(2)8-22(21-11-17-6-5-7-18(17)12-23(21)35)34(25(37)39-3)14-16-9-19(26(28,29)30)13-20(10-16)27(31,32)33/h9-13,15,22H,4-8,14H2,1-3H3
• InChIKey: IJEJMZYPSFQERF-UHFFFAOYSA-N
• XLogP: 7.99
• TPSA: 49.85 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	574.59
LogP ≤ 5	7.99
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'thioester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[3,5-bis(trifluoromethyl)phenyl]methyl-methylsulfanylcarbonylamino]-2-methyl-2,3,4,6,7,8-hexahydrocyclopenta[g]quinoline-1-carboxylate?

The IUPAC name of ethyl 4-[[3,5-bis(trifluoromethyl)phenyl]methyl-methylsulfanylcarbonylamino]-2-methyl-2,3,4,6,7,8-hexahydrocyclopenta[g]quinoline-1-carboxylate (CID 57022744) is ethyl 4-[[3,5-bis(trifluoromethyl)phenyl]methyl-methylsulfanylcarbonylamino]-2-methyl-2,3,4,6,7,8-hexahydrocyclopenta[g]quinoline-1-carboxylate.

What is the SMILES notation for ethyl 4-[[3,5-bis(trifluoromethyl)phenyl]methyl-methylsulfanylcarbonylamino]-2-methyl-2,3,4,6,7,8-hexahydrocyclopenta[g]quinoline-1-carboxylate?

The canonical SMILES for ethyl 4-[[3,5-bis(trifluoromethyl)phenyl]methyl-methylsulfanylcarbonylamino]-2-methyl-2,3,4,6,7,8-hexahydrocyclopenta[g]quinoline-1-carboxylate is CCOC(=O)N1c2cc3c(cc2C(N(Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)C(=O)SC)CC1C)CCC3.

What is the InChIKey of ethyl 4-[[3,5-bis(trifluoromethyl)phenyl]methyl-methylsulfanylcarbonylamino]-2-methyl-2,3,4,6,7,8-hexahydrocyclopenta[g]quinoline-1-carboxylate?

The InChIKey is IJEJMZYPSFQERF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28F6N2O3S/c1-4-38-24(36)35-15(2)8-22(21-11-17-6-5-7-18(17)12-23(21)35)34(25(37)39-3)14-16-9-19(26(28,29)30)13-20(10-16)27(31,32)33/h9-13,15,22H,4-8,14H2,1-3H3.

What are the key properties of ethyl 4-[[3,5-bis(trifluoromethyl)phenyl]methyl-methylsulfanylcarbonylamino]-2-methyl-2,3,4,6,7,8-hexahydrocyclopenta[g]quinoline-1-carboxylate?

ethyl 4-[[3,5-bis(trifluoromethyl)phenyl]methyl-methylsulfanylcarbonylamino]-2-methyl-2,3,4,6,7,8-hexahydrocyclopenta[g]quinoline-1-carboxylate has a molecular weight of 574.59 g/mol, XLogP of 7.99, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 4-[[3,5-bis(trifluoromethyl)phenyl]methyl-methylsulfanylcarbonylamino]-2-methyl-2,3,4,6,7,8-hexahydrocyclopenta[g]quinoline-1-carboxylate is sourced from PubChem (CID 57022744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).