2-[2-oxo-3-[4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]butyl]benzimidazol-1-yl]ethyl N-ethylcarbamate

C27H34F3N5O3 — CID 18630877

About 2-[2-oxo-3-[4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]butyl]benzimidazol-1-yl]ethyl N-ethylcarbamate

2-[2-oxo-3-[4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]butyl]benzimidazol-1-yl]ethyl N-ethylcarbamate (PubChem CID 18630877) has the molecular formula C27H34F3N5O3 and a molecular weight of 533.60 g/mol. Its IUPAC name is 2-[2-oxo-3-[4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]butyl]benzimidazol-1-yl]ethyl N-ethylcarbamate.

Molecular Properties

• Compound Name: 2-[2-oxo-3-[4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]butyl]benzimidazol-1-yl]ethyl N-ethylcarbamate
• PubChem CID: 18630877
• Molecular Formula: C27H34F3N5O3
• Molecular Weight: 533.60 g/mol
• Exact Mass: 533.26
• IUPAC Name: 2-[2-oxo-3-[4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]butyl]benzimidazol-1-yl]ethyl N-ethylcarbamate
• SMILES: CCNC(=O)OCCn1c(=O)n(CCCCN2CCN(c3cccc(C(F)(F)F)c3)CC2)c2ccccc21
• InChI: InChI=1S/C27H34F3N5O3/c1-2-31-25(36)38-19-18-35-24-11-4-3-10-23(24)34(26(35)37)13-6-5-12-32-14-16-33(17-15-32)22-9-7-8-21(20-22)27(28,29)30/h3-4,7-11,20H,2,5-6,12-19H2,1H3,(H,31,36)
• InChIKey: SLDYOSWWEUYPSB-UHFFFAOYSA-N
• XLogP: 4.17
• TPSA: 71.74 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	533.60
LogP ≤ 5	4.17
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[2-oxo-3-[4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]butyl]benzimidazol-1-yl]ethyl N-ethylcarbamate?

The IUPAC name of 2-[2-oxo-3-[4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]butyl]benzimidazol-1-yl]ethyl N-ethylcarbamate (CID 18630877) is 2-[2-oxo-3-[4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]butyl]benzimidazol-1-yl]ethyl N-ethylcarbamate.

What is the SMILES notation for 2-[2-oxo-3-[4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]butyl]benzimidazol-1-yl]ethyl N-ethylcarbamate?

The canonical SMILES for 2-[2-oxo-3-[4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]butyl]benzimidazol-1-yl]ethyl N-ethylcarbamate is CCNC(=O)OCCn1c(=O)n(CCCCN2CCN(c3cccc(C(F)(F)F)c3)CC2)c2ccccc21.

What is the InChIKey of 2-[2-oxo-3-[4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]butyl]benzimidazol-1-yl]ethyl N-ethylcarbamate?

The InChIKey is SLDYOSWWEUYPSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34F3N5O3/c1-2-31-25(36)38-19-18-35-24-11-4-3-10-23(24)34(26(35)37)13-6-5-12-32-14-16-33(17-15-32)22-9-7-8-21(20-22)27(28,29)30/h3-4,7-11,20H,2,5-6,12-19H2,1H3,(H,31,36).

What are the key properties of 2-[2-oxo-3-[4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]butyl]benzimidazol-1-yl]ethyl N-ethylcarbamate?

2-[2-oxo-3-[4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]butyl]benzimidazol-1-yl]ethyl N-ethylcarbamate has a molecular weight of 533.60 g/mol, XLogP of 4.17, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-oxo-3-[4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]butyl]benzimidazol-1-yl]ethyl N-ethylcarbamate is sourced from PubChem (CID 18630877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).