4,10-diphenyl-2-[4-[4-[2-[2-(trifluoromethyl)phenyl]ethyl]piperazin-1-yl]butyl]indeno[1,2-f]isoindole-1,3,9-trione

C44H38F3N3O3 — CID 73346234

IUPAC4,10-diphenyl-2-[4-[4-[2-[2-(trifluoromethyl)phenyl]ethyl]piperazin-1-yl]butyl]indeno[1,2-f]isoindole-1,3,9-trione
SMILESO=c1c2ccccc2c2c(-c3ccccc3)c3c(=O)n(CCCCN4CCN(CCc5ccccc5C(F)(F)F)CC4)c(=O)c3c(-c3ccccc3)c12
InChIInChI=1S/C44H38F3N3O3/c45-44(46,47)34-20-10-7-13-29(34)21-24-49-27-25-48(26-28-49)22-11-12-23-50-42(52)39-35(30-14-3-1-4-15-30)37-32-18-8-9-19-33(32)41(51)38(37)36(40(39)43(50)53)31-16-5-2-6-17-31/h1-10,13-20H,11-12,21-28H2
InChIKeyJZFZKVURTUGTJD-UHFFFAOYSA-N
MW713.80 g/mol
LogP7.90
Rot. Bonds10

About 4,10-diphenyl-2-[4-[4-[2-[2-(trifluoromethyl)phenyl]ethyl]piperazin-1-yl]butyl]indeno[1,2-f]isoindole-1,3,9-trione

4,10-diphenyl-2-[4-[4-[2-[2-(trifluoromethyl)phenyl]ethyl]piperazin-1-yl]butyl]indeno[1,2-f]isoindole-1,3,9-trione (PubChem CID 73346234) has the molecular formula C44H38F3N3O3 and a molecular weight of 713.80 g/mol. Its IUPAC name is 4,10-diphenyl-2-[4-[4-[2-[2-(trifluoromethyl)phenyl]ethyl]piperazin-1-yl]butyl]indeno[1,2-f]isoindole-1,3,9-trione.

Molecular Properties

Compound Name4,10-diphenyl-2-[4-[4-[2-[2-(trifluoromethyl)phenyl]ethyl]piperazin-1-yl]butyl]indeno[1,2-f]isoindole-1,3,9-trione
PubChem CID73346234
Molecular FormulaC44H38F3N3O3
Molecular Weight713.80 g/mol
Exact Mass713.29
IUPAC Name4,10-diphenyl-2-[4-[4-[2-[2-(trifluoromethyl)phenyl]ethyl]piperazin-1-yl]butyl]indeno[1,2-f]isoindole-1,3,9-trione
SMILESO=c1c2ccccc2c2c(-c3ccccc3)c3c(=O)n(CCCCN4CCN(CCc5ccccc5C(F)(F)F)CC4)c(=O)c3c(-c3ccccc3)c12
InChIInChI=1S/C44H38F3N3O3/c45-44(46,47)34-20-10-7-13-29(34)21-24-49-27-25-48(26-28-49)22-11-12-23-50-42(52)39-35(30-14-3-1-4-15-30)37-32-18-8-9-19-33(32)41(51)38(37)36(40(39)43(50)53)31-16-5-2-6-17-31/h1-10,13-20H,11-12,21-28H2
InChIKeyJZFZKVURTUGTJD-UHFFFAOYSA-N
XLogP7.90
TPSA62.62 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500713.80
LogP ≤ 57.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4,10-diphenyl-2-[4-[4-[2-[2-(trifluoromethyl)phenyl]ethyl]piperazin-1-yl]butyl]indeno[1,2-f]isoindole-1,3,9-trione?
The IUPAC name of 4,10-diphenyl-2-[4-[4-[2-[2-(trifluoromethyl)phenyl]ethyl]piperazin-1-yl]butyl]indeno[1,2-f]isoindole-1,3,9-trione (CID 73346234) is 4,10-diphenyl-2-[4-[4-[2-[2-(trifluoromethyl)phenyl]ethyl]piperazin-1-yl]butyl]indeno[1,2-f]isoindole-1,3,9-trione.
What is the SMILES notation for 4,10-diphenyl-2-[4-[4-[2-[2-(trifluoromethyl)phenyl]ethyl]piperazin-1-yl]butyl]indeno[1,2-f]isoindole-1,3,9-trione?
The canonical SMILES for 4,10-diphenyl-2-[4-[4-[2-[2-(trifluoromethyl)phenyl]ethyl]piperazin-1-yl]butyl]indeno[1,2-f]isoindole-1,3,9-trione is O=c1c2ccccc2c2c(-c3ccccc3)c3c(=O)n(CCCCN4CCN(CCc5ccccc5C(F)(F)F)CC4)c(=O)c3c(-c3ccccc3)c12.
What is the InChIKey of 4,10-diphenyl-2-[4-[4-[2-[2-(trifluoromethyl)phenyl]ethyl]piperazin-1-yl]butyl]indeno[1,2-f]isoindole-1,3,9-trione?
The InChIKey is JZFZKVURTUGTJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H38F3N3O3/c45-44(46,47)34-20-10-7-13-29(34)21-24-49-27-25-48(26-28-49)22-11-12-23-50-42(52)39-35(30-14-3-1-4-15-30)37-32-18-8-9-19-33(32)41(51)38(37)36(40(39)43(50)53)31-16-5-2-6-17-31/h1-10,13-20H,11-12,21-28H2.
What are the key properties of 4,10-diphenyl-2-[4-[4-[2-[2-(trifluoromethyl)phenyl]ethyl]piperazin-1-yl]butyl]indeno[1,2-f]isoindole-1,3,9-trione?
4,10-diphenyl-2-[4-[4-[2-[2-(trifluoromethyl)phenyl]ethyl]piperazin-1-yl]butyl]indeno[1,2-f]isoindole-1,3,9-trione has a molecular weight of 713.80 g/mol, XLogP of 7.90, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4,10-diphenyl-2-[4-[4-[2-[2-(trifluoromethyl)phenyl]ethyl]piperazin-1-yl]butyl]indeno[1,2-f]isoindole-1,3,9-trione is sourced from PubChem (CID 73346234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).