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

C25H30F3N3O2 — CID 42618273

IUPAC2-[4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]cyclohexyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione
SMILESO=C1C2CC=CCC2C(=O)N1C1CCC(N2CCN(c3cccc(C(F)(F)F)c3)CC2)CC1
InChIInChI=1S/C25H30F3N3O2/c26-25(27,28)17-4-3-5-20(16-17)30-14-12-29(13-15-30)18-8-10-19(11-9-18)31-23(32)21-6-1-2-7-22(21)24(31)33/h1-5,16,18-19,21-22H,6-15H2
InChIKeyOBKXULMELCPTCP-UHFFFAOYSA-N
MW461.53 g/mol
LogP4.09
Rot. Bonds3

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

2-[4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]cyclohexyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione (PubChem CID 42618273) has the molecular formula C25H30F3N3O2 and a molecular weight of 461.53 g/mol. Its IUPAC name is 2-[4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]cyclohexyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione.

Molecular Properties

Compound Name2-[4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]cyclohexyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione
PubChem CID42618273
Molecular FormulaC25H30F3N3O2
Molecular Weight461.53 g/mol
Exact Mass461.23
IUPAC Name2-[4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]cyclohexyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione
SMILESO=C1C2CC=CCC2C(=O)N1C1CCC(N2CCN(c3cccc(C(F)(F)F)c3)CC2)CC1
InChIInChI=1S/C25H30F3N3O2/c26-25(27,28)17-4-3-5-20(16-17)30-14-12-29(13-15-30)18-8-10-19(11-9-18)31-23(32)21-6-1-2-7-22(21)24(31)33/h1-5,16,18-19,21-22H,6-15H2
InChIKeyOBKXULMELCPTCP-UHFFFAOYSA-N
XLogP4.09
TPSA43.86 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.53
LogP ≤ 54.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'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]cyclohexyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
The IUPAC name of 2-[4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]cyclohexyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione (CID 42618273) is 2-[4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]cyclohexyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione.
What is the SMILES notation for 2-[4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]cyclohexyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
The canonical SMILES for 2-[4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]cyclohexyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione is O=C1C2CC=CCC2C(=O)N1C1CCC(N2CCN(c3cccc(C(F)(F)F)c3)CC2)CC1.
What is the InChIKey of 2-[4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]cyclohexyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
The InChIKey is OBKXULMELCPTCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30F3N3O2/c26-25(27,28)17-4-3-5-20(16-17)30-14-12-29(13-15-30)18-8-10-19(11-9-18)31-23(32)21-6-1-2-7-22(21)24(31)33/h1-5,16,18-19,21-22H,6-15H2.
What are the key properties of 2-[4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]cyclohexyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
2-[4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]cyclohexyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione has a molecular weight of 461.53 g/mol, XLogP of 4.09, 3 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]cyclohexyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione is sourced from PubChem (CID 42618273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).