ethyl 1-[4-[4-[5-fluoro-3-[1-(2,4,5-trifluorophenyl)ethoxycarbonylamino]thiophen-2-yl]phenyl]phenyl]cyclopropane-1-carboxylate

C31H25F4NO4S — CID 118480366

About ethyl 1-[4-[4-[5-fluoro-3-[1-(2,4,5-trifluorophenyl)ethoxycarbonylamino]thiophen-2-yl]phenyl]phenyl]cyclopropane-1-carboxylate

ethyl 1-[4-[4-[5-fluoro-3-[1-(2,4,5-trifluorophenyl)ethoxycarbonylamino]thiophen-2-yl]phenyl]phenyl]cyclopropane-1-carboxylate (PubChem CID 118480366) has the molecular formula C31H25F4NO4S and a molecular weight of 583.60 g/mol. Its IUPAC name is ethyl 1-[4-[4-[5-fluoro-3-[1-(2,4,5-trifluorophenyl)ethoxycarbonylamino]thiophen-2-yl]phenyl]phenyl]cyclopropane-1-carboxylate.

Molecular Properties

• Compound Name: ethyl 1-[4-[4-[5-fluoro-3-[1-(2,4,5-trifluorophenyl)ethoxycarbonylamino]thiophen-2-yl]phenyl]phenyl]cyclopropane-1-carboxylate
• PubChem CID: 118480366
• Molecular Formula: C31H25F4NO4S
• Molecular Weight: 583.60 g/mol
• Exact Mass: 583.14
• IUPAC Name: ethyl 1-[4-[4-[5-fluoro-3-[1-(2,4,5-trifluorophenyl)ethoxycarbonylamino]thiophen-2-yl]phenyl]phenyl]cyclopropane-1-carboxylate
• SMILES: CCOC(=O)C1(c2ccc(-c3ccc(-c4sc(F)cc4NC(=O)OC(C)c4cc(F)c(F)cc4F)cc3)cc2)CC1
• InChI: InChI=1S/C31H25F4NO4S/c1-3-39-29(37)31(12-13-31)21-10-8-19(9-11-21)18-4-6-20(7-5-18)28-26(16-27(35)41-28)36-30(38)40-17(2)22-14-24(33)25(34)15-23(22)32/h4-11,14-17H,3,12-13H2,1-2H3,(H,36,38)
• InChIKey: WZZVATKPLJVBNS-UHFFFAOYSA-N
• XLogP: 8.54
• TPSA: 64.63 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	583.60
LogP ≤ 5	8.54
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[4-[4-[5-fluoro-3-[1-(2,4,5-trifluorophenyl)ethoxycarbonylamino]thiophen-2-yl]phenyl]phenyl]cyclopropane-1-carboxylate?

The IUPAC name of ethyl 1-[4-[4-[5-fluoro-3-[1-(2,4,5-trifluorophenyl)ethoxycarbonylamino]thiophen-2-yl]phenyl]phenyl]cyclopropane-1-carboxylate (CID 118480366) is ethyl 1-[4-[4-[5-fluoro-3-[1-(2,4,5-trifluorophenyl)ethoxycarbonylamino]thiophen-2-yl]phenyl]phenyl]cyclopropane-1-carboxylate.

What is the SMILES notation for ethyl 1-[4-[4-[5-fluoro-3-[1-(2,4,5-trifluorophenyl)ethoxycarbonylamino]thiophen-2-yl]phenyl]phenyl]cyclopropane-1-carboxylate?

The canonical SMILES for ethyl 1-[4-[4-[5-fluoro-3-[1-(2,4,5-trifluorophenyl)ethoxycarbonylamino]thiophen-2-yl]phenyl]phenyl]cyclopropane-1-carboxylate is CCOC(=O)C1(c2ccc(-c3ccc(-c4sc(F)cc4NC(=O)OC(C)c4cc(F)c(F)cc4F)cc3)cc2)CC1.

What is the InChIKey of ethyl 1-[4-[4-[5-fluoro-3-[1-(2,4,5-trifluorophenyl)ethoxycarbonylamino]thiophen-2-yl]phenyl]phenyl]cyclopropane-1-carboxylate?

The InChIKey is WZZVATKPLJVBNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H25F4NO4S/c1-3-39-29(37)31(12-13-31)21-10-8-19(9-11-21)18-4-6-20(7-5-18)28-26(16-27(35)41-28)36-30(38)40-17(2)22-14-24(33)25(34)15-23(22)32/h4-11,14-17H,3,12-13H2,1-2H3,(H,36,38).

What are the key properties of ethyl 1-[4-[4-[5-fluoro-3-[1-(2,4,5-trifluorophenyl)ethoxycarbonylamino]thiophen-2-yl]phenyl]phenyl]cyclopropane-1-carboxylate?

ethyl 1-[4-[4-[5-fluoro-3-[1-(2,4,5-trifluorophenyl)ethoxycarbonylamino]thiophen-2-yl]phenyl]phenyl]cyclopropane-1-carboxylate has a molecular weight of 583.60 g/mol, XLogP of 8.54, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 1-[4-[4-[5-fluoro-3-[1-(2,4,5-trifluorophenyl)ethoxycarbonylamino]thiophen-2-yl]phenyl]phenyl]cyclopropane-1-carboxylate is sourced from PubChem (CID 118480366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).