[2-[1-amino-3-[2-[4-(2-hydroxyethyl)piperazin-1-yl]ethylimino]prop-1-en-2-yl]-4,6-bis(trifluoromethyl)phenyl] N-(4-fluorophenyl)-N-propan-2-ylcarbamate

C29H34F7N5O3 — CID 175621387

About [2-[1-amino-3-[2-[4-(2-hydroxyethyl)piperazin-1-yl]ethylimino]prop-1-en-2-yl]-4,6-bis(trifluoromethyl)phenyl] N-(4-fluorophenyl)-N-propan-2-ylcarbamate

[2-[1-amino-3-[2-[4-(2-hydroxyethyl)piperazin-1-yl]ethylimino]prop-1-en-2-yl]-4,6-bis(trifluoromethyl)phenyl] N-(4-fluorophenyl)-N-propan-2-ylcarbamate (PubChem CID 175621387) has the molecular formula C29H34F7N5O3 and a molecular weight of 633.61 g/mol. Its IUPAC name is [2-[1-amino-3-[2-[4-(2-hydroxyethyl)piperazin-1-yl]ethylimino]prop-1-en-2-yl]-4,6-bis(trifluoromethyl)phenyl] N-(4-fluorophenyl)-N-propan-2-ylcarbamate.

Molecular Properties

• Compound Name: [2-[1-amino-3-[2-[4-(2-hydroxyethyl)piperazin-1-yl]ethylimino]prop-1-en-2-yl]-4,6-bis(trifluoromethyl)phenyl] N-(4-fluorophenyl)-N-propan-2-ylcarbamate
• PubChem CID: 175621387
• Molecular Formula: C29H34F7N5O3
• Molecular Weight: 633.61 g/mol
• Exact Mass: 633.25
• IUPAC Name: [2-[1-amino-3-[2-[4-(2-hydroxyethyl)piperazin-1-yl]ethylimino]prop-1-en-2-yl]-4,6-bis(trifluoromethyl)phenyl] N-(4-fluorophenyl)-N-propan-2-ylcarbamate
• SMILES: CC(C)N(C(=O)Oc1c(C(=CN)/C=N/CCN2CCN(CCO)CC2)cc(C(F)(F)F)cc1C(F)(F)F)c1ccc(F)cc1
• InChI: InChI=1S/C29H34F7N5O3/c1-19(2)41(23-5-3-22(30)4-6-23)27(43)44-26-24(15-21(28(31,32)33)16-25(26)29(34,35)36)20(17-37)18-38-7-8-39-9-11-40(12-10-39)13-14-42/h3-6,15-19,42H,7-14,37H2,1-2H3/b20-17?,38-18+
• InChIKey: FALGQZBVKRHMSL-MASKIQIPSA-N
• XLogP: 5.26
• TPSA: 94.63 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	633.61
LogP ≤ 5	5.26
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [2-[1-amino-3-[2-[4-(2-hydroxyethyl)piperazin-1-yl]ethylimino]prop-1-en-2-yl]-4,6-bis(trifluoromethyl)phenyl] N-(4-fluorophenyl)-N-propan-2-ylcarbamate?

The IUPAC name of [2-[1-amino-3-[2-[4-(2-hydroxyethyl)piperazin-1-yl]ethylimino]prop-1-en-2-yl]-4,6-bis(trifluoromethyl)phenyl] N-(4-fluorophenyl)-N-propan-2-ylcarbamate (CID 175621387) is [2-[1-amino-3-[2-[4-(2-hydroxyethyl)piperazin-1-yl]ethylimino]prop-1-en-2-yl]-4,6-bis(trifluoromethyl)phenyl] N-(4-fluorophenyl)-N-propan-2-ylcarbamate.

What is the SMILES notation for [2-[1-amino-3-[2-[4-(2-hydroxyethyl)piperazin-1-yl]ethylimino]prop-1-en-2-yl]-4,6-bis(trifluoromethyl)phenyl] N-(4-fluorophenyl)-N-propan-2-ylcarbamate?

The canonical SMILES for [2-[1-amino-3-[2-[4-(2-hydroxyethyl)piperazin-1-yl]ethylimino]prop-1-en-2-yl]-4,6-bis(trifluoromethyl)phenyl] N-(4-fluorophenyl)-N-propan-2-ylcarbamate is CC(C)N(C(=O)Oc1c(C(=CN)/C=N/CCN2CCN(CCO)CC2)cc(C(F)(F)F)cc1C(F)(F)F)c1ccc(F)cc1.

What is the InChIKey of [2-[1-amino-3-[2-[4-(2-hydroxyethyl)piperazin-1-yl]ethylimino]prop-1-en-2-yl]-4,6-bis(trifluoromethyl)phenyl] N-(4-fluorophenyl)-N-propan-2-ylcarbamate?

The InChIKey is FALGQZBVKRHMSL-MASKIQIPSA-N. The full InChI is InChI=1S/C29H34F7N5O3/c1-19(2)41(23-5-3-22(30)4-6-23)27(43)44-26-24(15-21(28(31,32)33)16-25(26)29(34,35)36)20(17-37)18-38-7-8-39-9-11-40(12-10-39)13-14-42/h3-6,15-19,42H,7-14,37H2,1-2H3/b20-17?,38-18+.

What are the key properties of [2-[1-amino-3-[2-[4-(2-hydroxyethyl)piperazin-1-yl]ethylimino]prop-1-en-2-yl]-4,6-bis(trifluoromethyl)phenyl] N-(4-fluorophenyl)-N-propan-2-ylcarbamate?

[2-[1-amino-3-[2-[4-(2-hydroxyethyl)piperazin-1-yl]ethylimino]prop-1-en-2-yl]-4,6-bis(trifluoromethyl)phenyl] N-(4-fluorophenyl)-N-propan-2-ylcarbamate has a molecular weight of 633.61 g/mol, XLogP of 5.26, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[1-amino-3-[2-[4-(2-hydroxyethyl)piperazin-1-yl]ethylimino]prop-1-en-2-yl]-4,6-bis(trifluoromethyl)phenyl] N-(4-fluorophenyl)-N-propan-2-ylcarbamate is sourced from PubChem (CID 175621387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).