[2-[(Z)-1-amino-3-pentan-2-yliminoprop-1-en-2-yl]-4,6-bis(trifluoromethyl)phenyl] N-(4-fluorophenyl)-N-methylcarbamate

C24H24F7N3O2 — CID 171837281

About [2-[(Z)-1-amino-3-pentan-2-yliminoprop-1-en-2-yl]-4,6-bis(trifluoromethyl)phenyl] N-(4-fluorophenyl)-N-methylcarbamate

[2-[(Z)-1-amino-3-pentan-2-yliminoprop-1-en-2-yl]-4,6-bis(trifluoromethyl)phenyl] N-(4-fluorophenyl)-N-methylcarbamate (PubChem CID 171837281) has the molecular formula C24H24F7N3O2 and a molecular weight of 519.46 g/mol. Its IUPAC name is [2-[(Z)-1-amino-3-pentan-2-yliminoprop-1-en-2-yl]-4,6-bis(trifluoromethyl)phenyl] N-(4-fluorophenyl)-N-methylcarbamate.

Molecular Properties

• Compound Name: [2-[(Z)-1-amino-3-pentan-2-yliminoprop-1-en-2-yl]-4,6-bis(trifluoromethyl)phenyl] N-(4-fluorophenyl)-N-methylcarbamate
• PubChem CID: 171837281
• Molecular Formula: C24H24F7N3O2
• Molecular Weight: 519.46 g/mol
• Exact Mass: 519.18
• IUPAC Name: [2-[(Z)-1-amino-3-pentan-2-yliminoprop-1-en-2-yl]-4,6-bis(trifluoromethyl)phenyl] N-(4-fluorophenyl)-N-methylcarbamate
• SMILES: CCCC(C)/N=C/C(=C\N)c1cc(C(F)(F)F)cc(C(F)(F)F)c1OC(=O)N(C)c1ccc(F)cc1
• InChI: InChI=1S/C24H24F7N3O2/c1-4-5-14(2)33-13-15(12-32)19-10-16(23(26,27)28)11-20(24(29,30)31)21(19)36-22(35)34(3)18-8-6-17(25)7-9-18/h6-14H,4-5,32H2,1-3H3/b15-12+,33-13+
• InChIKey: PQWHYLCPCDZBQY-WIECVSKISA-N
• XLogP: 7.06
• TPSA: 67.92 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	519.46
LogP ≤ 5	7.06
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 [2-[(Z)-1-amino-3-pentan-2-yliminoprop-1-en-2-yl]-4,6-bis(trifluoromethyl)phenyl] N-(4-fluorophenyl)-N-methylcarbamate?

The IUPAC name of [2-[(Z)-1-amino-3-pentan-2-yliminoprop-1-en-2-yl]-4,6-bis(trifluoromethyl)phenyl] N-(4-fluorophenyl)-N-methylcarbamate (CID 171837281) is [2-[(Z)-1-amino-3-pentan-2-yliminoprop-1-en-2-yl]-4,6-bis(trifluoromethyl)phenyl] N-(4-fluorophenyl)-N-methylcarbamate.

What is the SMILES notation for [2-[(Z)-1-amino-3-pentan-2-yliminoprop-1-en-2-yl]-4,6-bis(trifluoromethyl)phenyl] N-(4-fluorophenyl)-N-methylcarbamate?

The canonical SMILES for [2-[(Z)-1-amino-3-pentan-2-yliminoprop-1-en-2-yl]-4,6-bis(trifluoromethyl)phenyl] N-(4-fluorophenyl)-N-methylcarbamate is CCCC(C)/N=C/C(=C\N)c1cc(C(F)(F)F)cc(C(F)(F)F)c1OC(=O)N(C)c1ccc(F)cc1.

What is the InChIKey of [2-[(Z)-1-amino-3-pentan-2-yliminoprop-1-en-2-yl]-4,6-bis(trifluoromethyl)phenyl] N-(4-fluorophenyl)-N-methylcarbamate?

The InChIKey is PQWHYLCPCDZBQY-WIECVSKISA-N. The full InChI is InChI=1S/C24H24F7N3O2/c1-4-5-14(2)33-13-15(12-32)19-10-16(23(26,27)28)11-20(24(29,30)31)21(19)36-22(35)34(3)18-8-6-17(25)7-9-18/h6-14H,4-5,32H2,1-3H3/b15-12+,33-13+.

What are the key properties of [2-[(Z)-1-amino-3-pentan-2-yliminoprop-1-en-2-yl]-4,6-bis(trifluoromethyl)phenyl] N-(4-fluorophenyl)-N-methylcarbamate?

[2-[(Z)-1-amino-3-pentan-2-yliminoprop-1-en-2-yl]-4,6-bis(trifluoromethyl)phenyl] N-(4-fluorophenyl)-N-methylcarbamate has a molecular weight of 519.46 g/mol, XLogP of 7.06, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[(Z)-1-amino-3-pentan-2-yliminoprop-1-en-2-yl]-4,6-bis(trifluoromethyl)phenyl] N-(4-fluorophenyl)-N-methylcarbamate is sourced from PubChem (CID 171837281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).