2-[4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]butyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione

C23H28F3N3O2 — CID 42618272

IUPAC2-[4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]butyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione
SMILESO=C1C2CC=CCC2C(=O)N1CCCCN1CCN(c2cccc(C(F)(F)F)c2)CC1
InChIInChI=1S/C23H28F3N3O2/c24-23(25,26)17-6-5-7-18(16-17)28-14-12-27(13-15-28)10-3-4-11-29-21(30)19-8-1-2-9-20(19)22(29)31/h1-2,5-7,16,19-20H,3-4,8-15H2
InChIKeyQNXBNMZKKDROGR-UHFFFAOYSA-N
MW435.49 g/mol
LogP3.56
Rot. Bonds6

About 2-[4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]butyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione

2-[4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]butyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione (PubChem CID 42618272) has the molecular formula C23H28F3N3O2 and a molecular weight of 435.49 g/mol. Its IUPAC name is 2-[4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]butyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione.

Molecular Properties

Compound Name2-[4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]butyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione
PubChem CID42618272
Molecular FormulaC23H28F3N3O2
Molecular Weight435.49 g/mol
Exact Mass435.21
IUPAC Name2-[4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]butyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione
SMILESO=C1C2CC=CCC2C(=O)N1CCCCN1CCN(c2cccc(C(F)(F)F)c2)CC1
InChIInChI=1S/C23H28F3N3O2/c24-23(25,26)17-6-5-7-18(16-17)28-14-12-27(13-15-28)10-3-4-11-29-21(30)19-8-1-2-9-20(19)22(29)31/h1-2,5-7,16,19-20H,3-4,8-15H2
InChIKeyQNXBNMZKKDROGR-UHFFFAOYSA-N
XLogP3.56
TPSA43.86 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.49
LogP ≤ 53.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]butyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
The IUPAC name of 2-[4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]butyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione (CID 42618272) is 2-[4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]butyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione.
What is the SMILES notation for 2-[4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]butyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
The canonical SMILES for 2-[4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]butyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione is O=C1C2CC=CCC2C(=O)N1CCCCN1CCN(c2cccc(C(F)(F)F)c2)CC1.
What is the InChIKey of 2-[4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]butyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
The InChIKey is QNXBNMZKKDROGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28F3N3O2/c24-23(25,26)17-6-5-7-18(16-17)28-14-12-27(13-15-28)10-3-4-11-29-21(30)19-8-1-2-9-20(19)22(29)31/h1-2,5-7,16,19-20H,3-4,8-15H2.
What are the key properties of 2-[4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]butyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
2-[4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]butyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione has a molecular weight of 435.49 g/mol, XLogP of 3.56, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]butyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione is sourced from PubChem (CID 42618272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).