(E)-2-(piperidine-1-carbonyl)-3-[5-propan-2-yl-1-[2-(trifluoromethyl)phenyl]pyrrol-3-yl]prop-2-enenitrile

C23H24F3N3O — CID 142674917

About (E)-2-(piperidine-1-carbonyl)-3-[5-propan-2-yl-1-[2-(trifluoromethyl)phenyl]pyrrol-3-yl]prop-2-enenitrile

(E)-2-(piperidine-1-carbonyl)-3-[5-propan-2-yl-1-[2-(trifluoromethyl)phenyl]pyrrol-3-yl]prop-2-enenitrile (PubChem CID 142674917) has the molecular formula C23H24F3N3O and a molecular weight of 415.46 g/mol. Its IUPAC name is (E)-2-(piperidine-1-carbonyl)-3-[5-propan-2-yl-1-[2-(trifluoromethyl)phenyl]pyrrol-3-yl]prop-2-enenitrile.

Molecular Properties

• Compound Name: (E)-2-(piperidine-1-carbonyl)-3-[5-propan-2-yl-1-[2-(trifluoromethyl)phenyl]pyrrol-3-yl]prop-2-enenitrile
• PubChem CID: 142674917
• Molecular Formula: C23H24F3N3O
• Molecular Weight: 415.46 g/mol
• Exact Mass: 415.19
• IUPAC Name: (E)-2-(piperidine-1-carbonyl)-3-[5-propan-2-yl-1-[2-(trifluoromethyl)phenyl]pyrrol-3-yl]prop-2-enenitrile
• SMILES: CC(C)c1cc(/C=C(\C#N)C(=O)N2CCCCC2)cn1-c1ccccc1C(F)(F)F
• InChI: InChI=1S/C23H24F3N3O/c1-16(2)21-13-17(12-18(14-27)22(30)28-10-6-3-7-11-28)15-29(21)20-9-5-4-8-19(20)23(24,25)26/h4-5,8-9,12-13,15-16H,3,6-7,10-11H2,1-2H3/b18-12+
• InChIKey: OMMRCTPOTZDBRA-LDADJPATSA-N
• XLogP: 5.54
• TPSA: 49.03 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	415.46
LogP ≤ 5	5.54
H-Bond Donors ≤ 5	0
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-(piperidine-1-carbonyl)-3-[5-propan-2-yl-1-[2-(trifluoromethyl)phenyl]pyrrol-3-yl]prop-2-enenitrile?

The IUPAC name of (E)-2-(piperidine-1-carbonyl)-3-[5-propan-2-yl-1-[2-(trifluoromethyl)phenyl]pyrrol-3-yl]prop-2-enenitrile (CID 142674917) is (E)-2-(piperidine-1-carbonyl)-3-[5-propan-2-yl-1-[2-(trifluoromethyl)phenyl]pyrrol-3-yl]prop-2-enenitrile.

What is the SMILES notation for (E)-2-(piperidine-1-carbonyl)-3-[5-propan-2-yl-1-[2-(trifluoromethyl)phenyl]pyrrol-3-yl]prop-2-enenitrile?

The canonical SMILES for (E)-2-(piperidine-1-carbonyl)-3-[5-propan-2-yl-1-[2-(trifluoromethyl)phenyl]pyrrol-3-yl]prop-2-enenitrile is CC(C)c1cc(/C=C(\C#N)C(=O)N2CCCCC2)cn1-c1ccccc1C(F)(F)F.

What is the InChIKey of (E)-2-(piperidine-1-carbonyl)-3-[5-propan-2-yl-1-[2-(trifluoromethyl)phenyl]pyrrol-3-yl]prop-2-enenitrile?

The InChIKey is OMMRCTPOTZDBRA-LDADJPATSA-N. The full InChI is InChI=1S/C23H24F3N3O/c1-16(2)21-13-17(12-18(14-27)22(30)28-10-6-3-7-11-28)15-29(21)20-9-5-4-8-19(20)23(24,25)26/h4-5,8-9,12-13,15-16H,3,6-7,10-11H2,1-2H3/b18-12+.

What are the key properties of (E)-2-(piperidine-1-carbonyl)-3-[5-propan-2-yl-1-[2-(trifluoromethyl)phenyl]pyrrol-3-yl]prop-2-enenitrile?

(E)-2-(piperidine-1-carbonyl)-3-[5-propan-2-yl-1-[2-(trifluoromethyl)phenyl]pyrrol-3-yl]prop-2-enenitrile has a molecular weight of 415.46 g/mol, XLogP of 5.54, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-2-(piperidine-1-carbonyl)-3-[5-propan-2-yl-1-[2-(trifluoromethyl)phenyl]pyrrol-3-yl]prop-2-enenitrile is sourced from PubChem (CID 142674917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).