(E)-2-cyano-3-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-N-[3-(trifluoromethyl)phenyl]prop-2-enamide

C20H18F3N3O — CID 24671970

About (E)-2-cyano-3-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-N-[3-(trifluoromethyl)phenyl]prop-2-enamide

(E)-2-cyano-3-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-N-[3-(trifluoromethyl)phenyl]prop-2-enamide (PubChem CID 24671970) has the molecular formula C20H18F3N3O and a molecular weight of 373.38 g/mol. Its IUPAC name is (E)-2-cyano-3-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-N-[3-(trifluoromethyl)phenyl]prop-2-enamide.

Molecular Properties

• Compound Name: (E)-2-cyano-3-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-N-[3-(trifluoromethyl)phenyl]prop-2-enamide
• PubChem CID: 24671970
• Molecular Formula: C20H18F3N3O
• Molecular Weight: 373.38 g/mol
• Exact Mass: 373.14
• IUPAC Name: (E)-2-cyano-3-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-N-[3-(trifluoromethyl)phenyl]prop-2-enamide
• SMILES: Cc1cc(/C=C(\C#N)C(=O)Nc2cccc(C(F)(F)F)c2)c(C)n1C1CC1
• InChI: InChI=1S/C20H18F3N3O/c1-12-8-14(13(2)26(12)18-6-7-18)9-15(11-24)19(27)25-17-5-3-4-16(10-17)20(21,22)23/h3-5,8-10,18H,6-7H2,1-2H3,(H,25,27)/b15-9+
• InChIKey: UYVGOXLXAUIBDQ-OQLLNIDSSA-N
• XLogP: 5.00
• TPSA: 57.82 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	373.38
LogP ≤ 5	5.00
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (E)-2-cyano-3-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-N-[3-(trifluoromethyl)phenyl]prop-2-enamide?

The IUPAC name of (E)-2-cyano-3-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-N-[3-(trifluoromethyl)phenyl]prop-2-enamide (CID 24671970) is (E)-2-cyano-3-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-N-[3-(trifluoromethyl)phenyl]prop-2-enamide.

What is the SMILES notation for (E)-2-cyano-3-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-N-[3-(trifluoromethyl)phenyl]prop-2-enamide?

The canonical SMILES for (E)-2-cyano-3-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-N-[3-(trifluoromethyl)phenyl]prop-2-enamide is Cc1cc(/C=C(\C#N)C(=O)Nc2cccc(C(F)(F)F)c2)c(C)n1C1CC1.

What is the InChIKey of (E)-2-cyano-3-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-N-[3-(trifluoromethyl)phenyl]prop-2-enamide?

The InChIKey is UYVGOXLXAUIBDQ-OQLLNIDSSA-N. The full InChI is InChI=1S/C20H18F3N3O/c1-12-8-14(13(2)26(12)18-6-7-18)9-15(11-24)19(27)25-17-5-3-4-16(10-17)20(21,22)23/h3-5,8-10,18H,6-7H2,1-2H3,(H,25,27)/b15-9+.

What are the key properties of (E)-2-cyano-3-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-N-[3-(trifluoromethyl)phenyl]prop-2-enamide?

(E)-2-cyano-3-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-N-[3-(trifluoromethyl)phenyl]prop-2-enamide has a molecular weight of 373.38 g/mol, XLogP of 5.00, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-2-cyano-3-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-N-[3-(trifluoromethyl)phenyl]prop-2-enamide is sourced from PubChem (CID 24671970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).