(E)-3-[5-[4-(2-butoxyethoxy)phenyl]-2-(trifluoromethyl)phenyl]-N-[4-[(3-ethyl-5-methylimidazol-4-yl)methylsulfanyl]phenyl]prop-2-enamide

C35H38F3N3O3S — CID 166924824

About (E)-3-[5-[4-(2-butoxyethoxy)phenyl]-2-(trifluoromethyl)phenyl]-N-[4-[(3-ethyl-5-methylimidazol-4-yl)methylsulfanyl]phenyl]prop-2-enamide

(E)-3-[5-[4-(2-butoxyethoxy)phenyl]-2-(trifluoromethyl)phenyl]-N-[4-[(3-ethyl-5-methylimidazol-4-yl)methylsulfanyl]phenyl]prop-2-enamide (PubChem CID 166924824) has the molecular formula C35H38F3N3O3S and a molecular weight of 637.77 g/mol. Its IUPAC name is (E)-3-[5-[4-(2-butoxyethoxy)phenyl]-2-(trifluoromethyl)phenyl]-N-[4-[(3-ethyl-5-methylimidazol-4-yl)methylsulfanyl]phenyl]prop-2-enamide.

Molecular Properties

• Compound Name: (E)-3-[5-[4-(2-butoxyethoxy)phenyl]-2-(trifluoromethyl)phenyl]-N-[4-[(3-ethyl-5-methylimidazol-4-yl)methylsulfanyl]phenyl]prop-2-enamide
• PubChem CID: 166924824
• Molecular Formula: C35H38F3N3O3S
• Molecular Weight: 637.77 g/mol
• Exact Mass: 637.26
• IUPAC Name: (E)-3-[5-[4-(2-butoxyethoxy)phenyl]-2-(trifluoromethyl)phenyl]-N-[4-[(3-ethyl-5-methylimidazol-4-yl)methylsulfanyl]phenyl]prop-2-enamide
• SMILES: CCCCOCCOc1ccc(-c2ccc(C(F)(F)F)c(/C=C/C(=O)Nc3ccc(SCc4c(C)ncn4CC)cc3)c2)cc1
• InChI: InChI=1S/C35H38F3N3O3S/c1-4-6-19-43-20-21-44-30-13-7-26(8-14-30)27-9-17-32(35(36,37)38)28(22-27)10-18-34(42)40-29-11-15-31(16-12-29)45-23-33-25(3)39-24-41(33)5-2/h7-18,22,24H,4-6,19-21,23H2,1-3H3,(H,40,42)/b18-10+
• InChIKey: IQJKBHWMUFNKRK-VCHYOVAHSA-N
• XLogP: 9.04
• TPSA: 65.38 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 15
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	637.77
LogP ≤ 5	9.04
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (E)-3-[5-[4-(2-butoxyethoxy)phenyl]-2-(trifluoromethyl)phenyl]-N-[4-[(3-ethyl-5-methylimidazol-4-yl)methylsulfanyl]phenyl]prop-2-enamide?

The IUPAC name of (E)-3-[5-[4-(2-butoxyethoxy)phenyl]-2-(trifluoromethyl)phenyl]-N-[4-[(3-ethyl-5-methylimidazol-4-yl)methylsulfanyl]phenyl]prop-2-enamide (CID 166924824) is (E)-3-[5-[4-(2-butoxyethoxy)phenyl]-2-(trifluoromethyl)phenyl]-N-[4-[(3-ethyl-5-methylimidazol-4-yl)methylsulfanyl]phenyl]prop-2-enamide.

What is the SMILES notation for (E)-3-[5-[4-(2-butoxyethoxy)phenyl]-2-(trifluoromethyl)phenyl]-N-[4-[(3-ethyl-5-methylimidazol-4-yl)methylsulfanyl]phenyl]prop-2-enamide?

The canonical SMILES for (E)-3-[5-[4-(2-butoxyethoxy)phenyl]-2-(trifluoromethyl)phenyl]-N-[4-[(3-ethyl-5-methylimidazol-4-yl)methylsulfanyl]phenyl]prop-2-enamide is CCCCOCCOc1ccc(-c2ccc(C(F)(F)F)c(/C=C/C(=O)Nc3ccc(SCc4c(C)ncn4CC)cc3)c2)cc1.

What is the InChIKey of (E)-3-[5-[4-(2-butoxyethoxy)phenyl]-2-(trifluoromethyl)phenyl]-N-[4-[(3-ethyl-5-methylimidazol-4-yl)methylsulfanyl]phenyl]prop-2-enamide?

The InChIKey is IQJKBHWMUFNKRK-VCHYOVAHSA-N. The full InChI is InChI=1S/C35H38F3N3O3S/c1-4-6-19-43-20-21-44-30-13-7-26(8-14-30)27-9-17-32(35(36,37)38)28(22-27)10-18-34(42)40-29-11-15-31(16-12-29)45-23-33-25(3)39-24-41(33)5-2/h7-18,22,24H,4-6,19-21,23H2,1-3H3,(H,40,42)/b18-10+.

What are the key properties of (E)-3-[5-[4-(2-butoxyethoxy)phenyl]-2-(trifluoromethyl)phenyl]-N-[4-[(3-ethyl-5-methylimidazol-4-yl)methylsulfanyl]phenyl]prop-2-enamide?

(E)-3-[5-[4-(2-butoxyethoxy)phenyl]-2-(trifluoromethyl)phenyl]-N-[4-[(3-ethyl-5-methylimidazol-4-yl)methylsulfanyl]phenyl]prop-2-enamide has a molecular weight of 637.77 g/mol, XLogP of 9.04, 15 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-3-[5-[4-(2-butoxyethoxy)phenyl]-2-(trifluoromethyl)phenyl]-N-[4-[(3-ethyl-5-methylimidazol-4-yl)methylsulfanyl]phenyl]prop-2-enamide is sourced from PubChem (CID 166924824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).