(E)-3-[5-[4-(2-butoxyethoxy)phenyl]-2-(trifluoromethyl)phenyl]-N-[4-[(S)-(3-propylimidazol-4-yl)methylsulfinyl]phenyl]prop-2-enamide

C35H38F3N3O4S — CID 142370054

About (E)-3-[5-[4-(2-butoxyethoxy)phenyl]-2-(trifluoromethyl)phenyl]-N-[4-[(S)-(3-propylimidazol-4-yl)methylsulfinyl]phenyl]prop-2-enamide

(E)-3-[5-[4-(2-butoxyethoxy)phenyl]-2-(trifluoromethyl)phenyl]-N-[4-[(S)-(3-propylimidazol-4-yl)methylsulfinyl]phenyl]prop-2-enamide (PubChem CID 142370054) has the molecular formula C35H38F3N3O4S and a molecular weight of 653.77 g/mol. Its IUPAC name is (E)-3-[5-[4-(2-butoxyethoxy)phenyl]-2-(trifluoromethyl)phenyl]-N-[4-[(S)-(3-propylimidazol-4-yl)methylsulfinyl]phenyl]prop-2-enamide.

Molecular Properties

• Compound Name: (E)-3-[5-[4-(2-butoxyethoxy)phenyl]-2-(trifluoromethyl)phenyl]-N-[4-[(S)-(3-propylimidazol-4-yl)methylsulfinyl]phenyl]prop-2-enamide
• PubChem CID: 142370054
• Molecular Formula: C35H38F3N3O4S
• Molecular Weight: 653.77 g/mol
• Exact Mass: 653.25
• IUPAC Name: (E)-3-[5-[4-(2-butoxyethoxy)phenyl]-2-(trifluoromethyl)phenyl]-N-[4-[(S)-(3-propylimidazol-4-yl)methylsulfinyl]phenyl]prop-2-enamide
• SMILES: CCCCOCCOc1ccc(-c2ccc(C(F)(F)F)c(/C=C/C(=O)Nc3ccc([S@@](=O)Cc4cncn4CCC)cc3)c2)cc1
• InChI: InChI=1S/C35H38F3N3O4S/c1-3-5-19-44-20-21-45-31-12-6-26(7-13-31)27-8-16-33(35(36,37)38)28(22-27)9-17-34(42)40-29-10-14-32(15-11-29)46(43)24-30-23-39-25-41(30)18-4-2/h6-17,22-23,25H,3-5,18-21,24H2,1-2H3,(H,40,42)/b17-9+/t46-/m0/s1
• InChIKey: CGNRQIOFWPJBNU-MDWGGPSISA-N
• XLogP: 8.13
• TPSA: 82.45 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 16
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	653.77
LogP ≤ 5	8.13
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-[(S)-(3-propylimidazol-4-yl)methylsulfinyl]phenyl]prop-2-enamide?

The IUPAC name of (E)-3-[5-[4-(2-butoxyethoxy)phenyl]-2-(trifluoromethyl)phenyl]-N-[4-[(S)-(3-propylimidazol-4-yl)methylsulfinyl]phenyl]prop-2-enamide (CID 142370054) is (E)-3-[5-[4-(2-butoxyethoxy)phenyl]-2-(trifluoromethyl)phenyl]-N-[4-[(S)-(3-propylimidazol-4-yl)methylsulfinyl]phenyl]prop-2-enamide.

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

The canonical SMILES for (E)-3-[5-[4-(2-butoxyethoxy)phenyl]-2-(trifluoromethyl)phenyl]-N-[4-[(S)-(3-propylimidazol-4-yl)methylsulfinyl]phenyl]prop-2-enamide is CCCCOCCOc1ccc(-c2ccc(C(F)(F)F)c(/C=C/C(=O)Nc3ccc([S@@](=O)Cc4cncn4CCC)cc3)c2)cc1.

What is the InChIKey of (E)-3-[5-[4-(2-butoxyethoxy)phenyl]-2-(trifluoromethyl)phenyl]-N-[4-[(S)-(3-propylimidazol-4-yl)methylsulfinyl]phenyl]prop-2-enamide?

The InChIKey is CGNRQIOFWPJBNU-MDWGGPSISA-N. The full InChI is InChI=1S/C35H38F3N3O4S/c1-3-5-19-44-20-21-45-31-12-6-26(7-13-31)27-8-16-33(35(36,37)38)28(22-27)9-17-34(42)40-29-10-14-32(15-11-29)46(43)24-30-23-39-25-41(30)18-4-2/h6-17,22-23,25H,3-5,18-21,24H2,1-2H3,(H,40,42)/b17-9+/t46-/m0/s1.

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

(E)-3-[5-[4-(2-butoxyethoxy)phenyl]-2-(trifluoromethyl)phenyl]-N-[4-[(S)-(3-propylimidazol-4-yl)methylsulfinyl]phenyl]prop-2-enamide has a molecular weight of 653.77 g/mol, XLogP of 8.13, 16 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-[(S)-(3-propylimidazol-4-yl)methylsulfinyl]phenyl]prop-2-enamide is sourced from PubChem (CID 142370054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).