(E)-1-[3-[3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]sulfanylazetidin-1-yl]-3-[4-(trifluoromethoxy)phenyl]prop-2-en-1-one

C25H23F5N4O3S — CID 18363275

About (E)-1-[3-[3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]sulfanylazetidin-1-yl]-3-[4-(trifluoromethoxy)phenyl]prop-2-en-1-one

(E)-1-[3-[3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]sulfanylazetidin-1-yl]-3-[4-(trifluoromethoxy)phenyl]prop-2-en-1-one (PubChem CID 18363275) has the molecular formula C25H23F5N4O3S and a molecular weight of 554.54 g/mol. Its IUPAC name is (E)-1-[3-[3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]sulfanylazetidin-1-yl]-3-[4-(trifluoromethoxy)phenyl]prop-2-en-1-one.

Molecular Properties

• Compound Name: (E)-1-[3-[3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]sulfanylazetidin-1-yl]-3-[4-(trifluoromethoxy)phenyl]prop-2-en-1-one
• PubChem CID: 18363275
• Molecular Formula: C25H23F5N4O3S
• Molecular Weight: 554.54 g/mol
• Exact Mass: 554.14
• IUPAC Name: (E)-1-[3-[3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]sulfanylazetidin-1-yl]-3-[4-(trifluoromethoxy)phenyl]prop-2-en-1-one
• SMILES: CC(SC1CN(C(=O)/C=C/c2ccc(OC(F)(F)F)cc2)C1)C(O)(Cn1cncn1)c1ccc(F)cc1F
• InChI: InChI=1S/C25H23F5N4O3S/c1-16(24(36,13-34-15-31-14-32-34)21-8-5-18(26)10-22(21)27)38-20-11-33(12-20)23(35)9-4-17-2-6-19(7-3-17)37-25(28,29)30/h2-10,14-16,20,36H,11-13H2,1H3/b9-4+
• InChIKey: OPOJMPDCCAWQRG-RUDMXATFSA-N
• XLogP: 4.39
• TPSA: 80.48 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	554.54
LogP ≤ 5	4.39
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (E)-1-[3-[3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]sulfanylazetidin-1-yl]-3-[4-(trifluoromethoxy)phenyl]prop-2-en-1-one?

The IUPAC name of (E)-1-[3-[3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]sulfanylazetidin-1-yl]-3-[4-(trifluoromethoxy)phenyl]prop-2-en-1-one (CID 18363275) is (E)-1-[3-[3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]sulfanylazetidin-1-yl]-3-[4-(trifluoromethoxy)phenyl]prop-2-en-1-one.

What is the SMILES notation for (E)-1-[3-[3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]sulfanylazetidin-1-yl]-3-[4-(trifluoromethoxy)phenyl]prop-2-en-1-one?

The canonical SMILES for (E)-1-[3-[3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]sulfanylazetidin-1-yl]-3-[4-(trifluoromethoxy)phenyl]prop-2-en-1-one is CC(SC1CN(C(=O)/C=C/c2ccc(OC(F)(F)F)cc2)C1)C(O)(Cn1cncn1)c1ccc(F)cc1F.

What is the InChIKey of (E)-1-[3-[3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]sulfanylazetidin-1-yl]-3-[4-(trifluoromethoxy)phenyl]prop-2-en-1-one?

The InChIKey is OPOJMPDCCAWQRG-RUDMXATFSA-N. The full InChI is InChI=1S/C25H23F5N4O3S/c1-16(24(36,13-34-15-31-14-32-34)21-8-5-18(26)10-22(21)27)38-20-11-33(12-20)23(35)9-4-17-2-6-19(7-3-17)37-25(28,29)30/h2-10,14-16,20,36H,11-13H2,1H3/b9-4+.

What are the key properties of (E)-1-[3-[3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]sulfanylazetidin-1-yl]-3-[4-(trifluoromethoxy)phenyl]prop-2-en-1-one?

(E)-1-[3-[3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]sulfanylazetidin-1-yl]-3-[4-(trifluoromethoxy)phenyl]prop-2-en-1-one has a molecular weight of 554.54 g/mol, XLogP of 4.39, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-1-[3-[3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]sulfanylazetidin-1-yl]-3-[4-(trifluoromethoxy)phenyl]prop-2-en-1-one is sourced from PubChem (CID 18363275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).