[4-[C-[(Z)-2-amino-3,3,3-trifluoroprop-1-enyl]-N-(2-chlorophenyl)carbonimidoyl]phenyl]-(2-methylpyrrolidin-1-yl)methanone

C22H21ClF3N3O — CID 59632908

About [4-[C-[(Z)-2-amino-3,3,3-trifluoroprop-1-enyl]-N-(2-chlorophenyl)carbonimidoyl]phenyl]-(2-methylpyrrolidin-1-yl)methanone

[4-[C-[(Z)-2-amino-3,3,3-trifluoroprop-1-enyl]-N-(2-chlorophenyl)carbonimidoyl]phenyl]-(2-methylpyrrolidin-1-yl)methanone (PubChem CID 59632908) has the molecular formula C22H21ClF3N3O and a molecular weight of 435.88 g/mol. Its IUPAC name is [4-[C-[(Z)-2-amino-3,3,3-trifluoroprop-1-enyl]-N-(2-chlorophenyl)carbonimidoyl]phenyl]-(2-methylpyrrolidin-1-yl)methanone.

Molecular Properties

• Compound Name: [4-[C-[(Z)-2-amino-3,3,3-trifluoroprop-1-enyl]-N-(2-chlorophenyl)carbonimidoyl]phenyl]-(2-methylpyrrolidin-1-yl)methanone
• PubChem CID: 59632908
• Molecular Formula: C22H21ClF3N3O
• Molecular Weight: 435.88 g/mol
• Exact Mass: 435.13
• IUPAC Name: [4-[C-[(Z)-2-amino-3,3,3-trifluoroprop-1-enyl]-N-(2-chlorophenyl)carbonimidoyl]phenyl]-(2-methylpyrrolidin-1-yl)methanone
• SMILES: CC1CCCN1C(=O)c1ccc(C(/C=C(\N)C(F)(F)F)=N/c2ccccc2Cl)cc1
• InChI: InChI=1S/C22H21ClF3N3O/c1-14-5-4-12-29(14)21(30)16-10-8-15(9-11-16)19(13-20(27)22(24,25)26)28-18-7-3-2-6-17(18)23/h2-3,6-11,13-14H,4-5,12,27H2,1H3/b20-13-,28-19+
• InChIKey: OMKMLNKTQWWRMB-FTOOBGPPSA-N
• XLogP: 5.49
• TPSA: 58.69 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	435.88
LogP ≤ 5	5.49
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [4-[C-[(Z)-2-amino-3,3,3-trifluoroprop-1-enyl]-N-(2-chlorophenyl)carbonimidoyl]phenyl]-(2-methylpyrrolidin-1-yl)methanone?

The IUPAC name of [4-[C-[(Z)-2-amino-3,3,3-trifluoroprop-1-enyl]-N-(2-chlorophenyl)carbonimidoyl]phenyl]-(2-methylpyrrolidin-1-yl)methanone (CID 59632908) is [4-[C-[(Z)-2-amino-3,3,3-trifluoroprop-1-enyl]-N-(2-chlorophenyl)carbonimidoyl]phenyl]-(2-methylpyrrolidin-1-yl)methanone.

What is the SMILES notation for [4-[C-[(Z)-2-amino-3,3,3-trifluoroprop-1-enyl]-N-(2-chlorophenyl)carbonimidoyl]phenyl]-(2-methylpyrrolidin-1-yl)methanone?

The canonical SMILES for [4-[C-[(Z)-2-amino-3,3,3-trifluoroprop-1-enyl]-N-(2-chlorophenyl)carbonimidoyl]phenyl]-(2-methylpyrrolidin-1-yl)methanone is CC1CCCN1C(=O)c1ccc(C(/C=C(\N)C(F)(F)F)=N/c2ccccc2Cl)cc1.

What is the InChIKey of [4-[C-[(Z)-2-amino-3,3,3-trifluoroprop-1-enyl]-N-(2-chlorophenyl)carbonimidoyl]phenyl]-(2-methylpyrrolidin-1-yl)methanone?

The InChIKey is OMKMLNKTQWWRMB-FTOOBGPPSA-N. The full InChI is InChI=1S/C22H21ClF3N3O/c1-14-5-4-12-29(14)21(30)16-10-8-15(9-11-16)19(13-20(27)22(24,25)26)28-18-7-3-2-6-17(18)23/h2-3,6-11,13-14H,4-5,12,27H2,1H3/b20-13-,28-19+.

What are the key properties of [4-[C-[(Z)-2-amino-3,3,3-trifluoroprop-1-enyl]-N-(2-chlorophenyl)carbonimidoyl]phenyl]-(2-methylpyrrolidin-1-yl)methanone?

[4-[C-[(Z)-2-amino-3,3,3-trifluoroprop-1-enyl]-N-(2-chlorophenyl)carbonimidoyl]phenyl]-(2-methylpyrrolidin-1-yl)methanone has a molecular weight of 435.88 g/mol, XLogP of 5.49, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[C-[(Z)-2-amino-3,3,3-trifluoroprop-1-enyl]-N-(2-chlorophenyl)carbonimidoyl]phenyl]-(2-methylpyrrolidin-1-yl)methanone is sourced from PubChem (CID 59632908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).