2-[2-[2,2-dimethyl-4-(2,2,2-trifluoroethyl)piperazin-1-yl]-2-oxoethyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione

C18H26F3N3O3 — CID 136520536

IUPAC2-[2-[2,2-dimethyl-4-(2,2,2-trifluoroethyl)piperazin-1-yl]-2-oxoethyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
SMILESCC1(C)CN(CC(F)(F)F)CCN1C(=O)CN1C(=O)C2CCCCC2C1=O
InChIInChI=1S/C18H26F3N3O3/c1-17(2)10-22(11-18(19,20)21)7-8-24(17)14(25)9-23-15(26)12-5-3-4-6-13(12)16(23)27/h12-13H,3-11H2,1-2H3
InChIKeyDLSDPVAGTYMICB-UHFFFAOYSA-N
MW389.42 g/mol
LogP1.65
Rot. Bonds3

About 2-[2-[2,2-dimethyl-4-(2,2,2-trifluoroethyl)piperazin-1-yl]-2-oxoethyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione

2-[2-[2,2-dimethyl-4-(2,2,2-trifluoroethyl)piperazin-1-yl]-2-oxoethyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione (PubChem CID 136520536) has the molecular formula C18H26F3N3O3 and a molecular weight of 389.42 g/mol. Its IUPAC name is 2-[2-[2,2-dimethyl-4-(2,2,2-trifluoroethyl)piperazin-1-yl]-2-oxoethyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione.

Molecular Properties

Compound Name2-[2-[2,2-dimethyl-4-(2,2,2-trifluoroethyl)piperazin-1-yl]-2-oxoethyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
PubChem CID136520536
Molecular FormulaC18H26F3N3O3
Molecular Weight389.42 g/mol
Exact Mass389.19
IUPAC Name2-[2-[2,2-dimethyl-4-(2,2,2-trifluoroethyl)piperazin-1-yl]-2-oxoethyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
SMILESCC1(C)CN(CC(F)(F)F)CCN1C(=O)CN1C(=O)C2CCCCC2C1=O
InChIInChI=1S/C18H26F3N3O3/c1-17(2)10-22(11-18(19,20)21)7-8-24(17)14(25)9-23-15(26)12-5-3-4-6-13(12)16(23)27/h12-13H,3-11H2,1-2H3
InChIKeyDLSDPVAGTYMICB-UHFFFAOYSA-N
XLogP1.65
TPSA60.93 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.42
LogP ≤ 51.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[2,2-dimethyl-4-(2,2,2-trifluoroethyl)piperazin-1-yl]-2-oxoethyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione?
The IUPAC name of 2-[2-[2,2-dimethyl-4-(2,2,2-trifluoroethyl)piperazin-1-yl]-2-oxoethyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione (CID 136520536) is 2-[2-[2,2-dimethyl-4-(2,2,2-trifluoroethyl)piperazin-1-yl]-2-oxoethyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione.
What is the SMILES notation for 2-[2-[2,2-dimethyl-4-(2,2,2-trifluoroethyl)piperazin-1-yl]-2-oxoethyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione?
The canonical SMILES for 2-[2-[2,2-dimethyl-4-(2,2,2-trifluoroethyl)piperazin-1-yl]-2-oxoethyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione is CC1(C)CN(CC(F)(F)F)CCN1C(=O)CN1C(=O)C2CCCCC2C1=O.
What is the InChIKey of 2-[2-[2,2-dimethyl-4-(2,2,2-trifluoroethyl)piperazin-1-yl]-2-oxoethyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione?
The InChIKey is DLSDPVAGTYMICB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26F3N3O3/c1-17(2)10-22(11-18(19,20)21)7-8-24(17)14(25)9-23-15(26)12-5-3-4-6-13(12)16(23)27/h12-13H,3-11H2,1-2H3.
What are the key properties of 2-[2-[2,2-dimethyl-4-(2,2,2-trifluoroethyl)piperazin-1-yl]-2-oxoethyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione?
2-[2-[2,2-dimethyl-4-(2,2,2-trifluoroethyl)piperazin-1-yl]-2-oxoethyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione has a molecular weight of 389.42 g/mol, XLogP of 1.65, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[2,2-dimethyl-4-(2,2,2-trifluoroethyl)piperazin-1-yl]-2-oxoethyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione is sourced from PubChem (CID 136520536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).