(Z)-1-(3,3-difluoroazetidin-1-yl)-3-[5-[3-methyl-5-(trifluoromethyl)phenyl]-1H-pyrrol-3-yl]prop-2-en-1-one

C18H15F5N2O — CID 122518086

About (Z)-1-(3,3-difluoroazetidin-1-yl)-3-[5-[3-methyl-5-(trifluoromethyl)phenyl]-1H-pyrrol-3-yl]prop-2-en-1-one

(Z)-1-(3,3-difluoroazetidin-1-yl)-3-[5-[3-methyl-5-(trifluoromethyl)phenyl]-1H-pyrrol-3-yl]prop-2-en-1-one (PubChem CID 122518086) has the molecular formula C18H15F5N2O and a molecular weight of 370.32 g/mol. Its IUPAC name is (Z)-1-(3,3-difluoroazetidin-1-yl)-3-[5-[3-methyl-5-(trifluoromethyl)phenyl]-1H-pyrrol-3-yl]prop-2-en-1-one.

Molecular Properties

• Compound Name: (Z)-1-(3,3-difluoroazetidin-1-yl)-3-[5-[3-methyl-5-(trifluoromethyl)phenyl]-1H-pyrrol-3-yl]prop-2-en-1-one
• PubChem CID: 122518086
• Molecular Formula: C18H15F5N2O
• Molecular Weight: 370.32 g/mol
• Exact Mass: 370.11
• IUPAC Name: (Z)-1-(3,3-difluoroazetidin-1-yl)-3-[5-[3-methyl-5-(trifluoromethyl)phenyl]-1H-pyrrol-3-yl]prop-2-en-1-one
• SMILES: Cc1cc(-c2cc(/C=C\C(=O)N3CC(F)(F)C3)c[nH]2)cc(C(F)(F)F)c1
• InChI: InChI=1S/C18H15F5N2O/c1-11-4-13(7-14(5-11)18(21,22)23)15-6-12(8-24-15)2-3-16(26)25-9-17(19,20)10-25/h2-8,24H,9-10H2,1H3/b3-2-
• InChIKey: QUSSTGKRCAPGDC-IHWYPQMZSA-N
• XLogP: 4.50
• TPSA: 36.10 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 1
• Rotatable Bonds: 3
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	370.32
LogP ≤ 5	4.50
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	1

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (Z)-1-(3,3-difluoroazetidin-1-yl)-3-[5-[3-methyl-5-(trifluoromethyl)phenyl]-1H-pyrrol-3-yl]prop-2-en-1-one?

The IUPAC name of (Z)-1-(3,3-difluoroazetidin-1-yl)-3-[5-[3-methyl-5-(trifluoromethyl)phenyl]-1H-pyrrol-3-yl]prop-2-en-1-one (CID 122518086) is (Z)-1-(3,3-difluoroazetidin-1-yl)-3-[5-[3-methyl-5-(trifluoromethyl)phenyl]-1H-pyrrol-3-yl]prop-2-en-1-one.

What is the SMILES notation for (Z)-1-(3,3-difluoroazetidin-1-yl)-3-[5-[3-methyl-5-(trifluoromethyl)phenyl]-1H-pyrrol-3-yl]prop-2-en-1-one?

The canonical SMILES for (Z)-1-(3,3-difluoroazetidin-1-yl)-3-[5-[3-methyl-5-(trifluoromethyl)phenyl]-1H-pyrrol-3-yl]prop-2-en-1-one is Cc1cc(-c2cc(/C=C\C(=O)N3CC(F)(F)C3)c[nH]2)cc(C(F)(F)F)c1.

What is the InChIKey of (Z)-1-(3,3-difluoroazetidin-1-yl)-3-[5-[3-methyl-5-(trifluoromethyl)phenyl]-1H-pyrrol-3-yl]prop-2-en-1-one?

The InChIKey is QUSSTGKRCAPGDC-IHWYPQMZSA-N. The full InChI is InChI=1S/C18H15F5N2O/c1-11-4-13(7-14(5-11)18(21,22)23)15-6-12(8-24-15)2-3-16(26)25-9-17(19,20)10-25/h2-8,24H,9-10H2,1H3/b3-2-.

What are the key properties of (Z)-1-(3,3-difluoroazetidin-1-yl)-3-[5-[3-methyl-5-(trifluoromethyl)phenyl]-1H-pyrrol-3-yl]prop-2-en-1-one?

(Z)-1-(3,3-difluoroazetidin-1-yl)-3-[5-[3-methyl-5-(trifluoromethyl)phenyl]-1H-pyrrol-3-yl]prop-2-en-1-one has a molecular weight of 370.32 g/mol, XLogP of 4.50, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for (Z)-1-(3,3-difluoroazetidin-1-yl)-3-[5-[3-methyl-5-(trifluoromethyl)phenyl]-1H-pyrrol-3-yl]prop-2-en-1-one is sourced from PubChem (CID 122518086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).