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

C23H23ClF3N3O2 — CID 59633067

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

[4-[C-[(Z)-2-amino-3,3,3-trifluoroprop-1-enyl]-N-(2-chlorophenyl)carbonimidoyl]phenyl]-[2-(methoxymethyl)pyrrolidin-1-yl]methanone (PubChem CID 59633067) has the molecular formula C23H23ClF3N3O2 and a molecular weight of 465.90 g/mol. Its IUPAC name is [4-[C-[(Z)-2-amino-3,3,3-trifluoroprop-1-enyl]-N-(2-chlorophenyl)carbonimidoyl]phenyl]-[2-(methoxymethyl)pyrrolidin-1-yl]methanone.

Molecular Properties

• Compound Name: [4-[C-[(Z)-2-amino-3,3,3-trifluoroprop-1-enyl]-N-(2-chlorophenyl)carbonimidoyl]phenyl]-[2-(methoxymethyl)pyrrolidin-1-yl]methanone
• PubChem CID: 59633067
• Molecular Formula: C23H23ClF3N3O2
• Molecular Weight: 465.90 g/mol
• Exact Mass: 465.14
• IUPAC Name: [4-[C-[(Z)-2-amino-3,3,3-trifluoroprop-1-enyl]-N-(2-chlorophenyl)carbonimidoyl]phenyl]-[2-(methoxymethyl)pyrrolidin-1-yl]methanone
• SMILES: COCC1CCCN1C(=O)c1ccc(C(/C=C(\N)C(F)(F)F)=N/c2ccccc2Cl)cc1
• InChI: InChI=1S/C23H23ClF3N3O2/c1-32-14-17-5-4-12-30(17)22(31)16-10-8-15(9-11-16)20(13-21(28)23(25,26)27)29-19-7-3-2-6-18(19)24/h2-3,6-11,13,17H,4-5,12,14,28H2,1H3/b21-13-,29-20+
• InChIKey: JPUBJQNNKDEYLD-GWZYTMBOSA-N
• XLogP: 5.12
• TPSA: 67.92 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	465.90
LogP ≤ 5	5.12
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

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-(methoxymethyl)pyrrolidin-1-yl]methanone?

The IUPAC name of [4-[C-[(Z)-2-amino-3,3,3-trifluoroprop-1-enyl]-N-(2-chlorophenyl)carbonimidoyl]phenyl]-[2-(methoxymethyl)pyrrolidin-1-yl]methanone (CID 59633067) is [4-[C-[(Z)-2-amino-3,3,3-trifluoroprop-1-enyl]-N-(2-chlorophenyl)carbonimidoyl]phenyl]-[2-(methoxymethyl)pyrrolidin-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-(methoxymethyl)pyrrolidin-1-yl]methanone?

The canonical SMILES for [4-[C-[(Z)-2-amino-3,3,3-trifluoroprop-1-enyl]-N-(2-chlorophenyl)carbonimidoyl]phenyl]-[2-(methoxymethyl)pyrrolidin-1-yl]methanone is COCC1CCCN1C(=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-(methoxymethyl)pyrrolidin-1-yl]methanone?

The InChIKey is JPUBJQNNKDEYLD-GWZYTMBOSA-N. The full InChI is InChI=1S/C23H23ClF3N3O2/c1-32-14-17-5-4-12-30(17)22(31)16-10-8-15(9-11-16)20(13-21(28)23(25,26)27)29-19-7-3-2-6-18(19)24/h2-3,6-11,13,17H,4-5,12,14,28H2,1H3/b21-13-,29-20+.

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

[4-[C-[(Z)-2-amino-3,3,3-trifluoroprop-1-enyl]-N-(2-chlorophenyl)carbonimidoyl]phenyl]-[2-(methoxymethyl)pyrrolidin-1-yl]methanone has a molecular weight of 465.90 g/mol, XLogP of 5.12, 6 rotatable bonds, 1 hydrogen bond donors, and 4 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-(methoxymethyl)pyrrolidin-1-yl]methanone is sourced from PubChem (CID 59633067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).