2-[3-[3,3-bis(trifluoromethyl)pyrrolidin-1-yl]-3-oxopropyl]isoindole-1,3-dione

C17H14F6N2O3 — CID 86965864

IUPAC2-[3-[3,3-bis(trifluoromethyl)pyrrolidin-1-yl]-3-oxopropyl]isoindole-1,3-dione
SMILESO=C(CCN1C(=O)c2ccccc2C1=O)N1CCC(C(F)(F)F)(C(F)(F)F)C1
InChIInChI=1S/C17H14F6N2O3/c18-16(19,20)15(17(21,22)23)6-8-24(9-15)12(26)5-7-25-13(27)10-3-1-2-4-11(10)14(25)28/h1-4H,5-9H2
InChIKeyWMUVGBBXKGJZNY-UHFFFAOYSA-N
MW408.30 g/mol
LogP3.02
Rot. Bonds3

About 2-[3-[3,3-bis(trifluoromethyl)pyrrolidin-1-yl]-3-oxopropyl]isoindole-1,3-dione

2-[3-[3,3-bis(trifluoromethyl)pyrrolidin-1-yl]-3-oxopropyl]isoindole-1,3-dione (PubChem CID 86965864) has the molecular formula C17H14F6N2O3 and a molecular weight of 408.30 g/mol. Its IUPAC name is 2-[3-[3,3-bis(trifluoromethyl)pyrrolidin-1-yl]-3-oxopropyl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-[3-[3,3-bis(trifluoromethyl)pyrrolidin-1-yl]-3-oxopropyl]isoindole-1,3-dione
PubChem CID86965864
Molecular FormulaC17H14F6N2O3
Molecular Weight408.30 g/mol
Exact Mass408.09
IUPAC Name2-[3-[3,3-bis(trifluoromethyl)pyrrolidin-1-yl]-3-oxopropyl]isoindole-1,3-dione
SMILESO=C(CCN1C(=O)c2ccccc2C1=O)N1CCC(C(F)(F)F)(C(F)(F)F)C1
InChIInChI=1S/C17H14F6N2O3/c18-16(19,20)15(17(21,22)23)6-8-24(9-15)12(26)5-7-25-13(27)10-3-1-2-4-11(10)14(25)28/h1-4H,5-9H2
InChIKeyWMUVGBBXKGJZNY-UHFFFAOYSA-N
XLogP3.02
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.30
LogP ≤ 53.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[3-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-3-oxopropyl]isoindole-1,3-dione
CID 5083053
2-(3-morpholin-4-yl-3-oxopropyl)isoindole-1,3-dione
CID 594743
2-[3-[4-(4-fluorophenyl)piperazin-1-yl]-3-oxopropyl]isoindole-1,3-dione
CID 2302169
2-[3-[4-(4-chlorobutanoyl)piperazin-1-yl]-3-oxopropyl]isoindole-1,3-dione
CID 108568447
(3S,4S)-1-[3-(1,3-dioxoisoindol-2-yl)propanoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 120951279
2-[3-[4-(2-hydroxyethyl)piperazin-1-yl]-3-oxopropyl]isoindole-1,3-dione;hydrochloride
CID 44782372
2-[3-[4-(4-chlorophenyl)piperazin-1-yl]-3-oxopropyl]isoindole-1,3-dione
CID 10046381
2-[3-(1,3-dioxoisoindol-2-yl)-3-oxopropyl]isoindole-1,3-dione
CID 23374871
8-[3-(1,3-dioxoisoindol-2-yl)propanoyl]-3-propan-2-yl-1,3,8-triazaspiro[4.5]decane-2,4-dione
CID 110494006
2-[3-(4-benzoyl-1,4-diazepan-1-yl)-3-oxopropyl]isoindole-1,3-dione
CID 108546109
2-[3-oxo-3-(5-oxo-1,4-diazepan-1-yl)propyl]isoindole-1,3-dione
CID 110727933
2-(4-oxo-4-piperidin-1-ylbutyl)isoindole-1,3-dione
CID 802386

Frequently Asked Questions

What is the IUPAC name of 2-[3-[3,3-bis(trifluoromethyl)pyrrolidin-1-yl]-3-oxopropyl]isoindole-1,3-dione?
The IUPAC name of 2-[3-[3,3-bis(trifluoromethyl)pyrrolidin-1-yl]-3-oxopropyl]isoindole-1,3-dione (CID 86965864) is 2-[3-[3,3-bis(trifluoromethyl)pyrrolidin-1-yl]-3-oxopropyl]isoindole-1,3-dione.
What is the SMILES notation for 2-[3-[3,3-bis(trifluoromethyl)pyrrolidin-1-yl]-3-oxopropyl]isoindole-1,3-dione?
The canonical SMILES for 2-[3-[3,3-bis(trifluoromethyl)pyrrolidin-1-yl]-3-oxopropyl]isoindole-1,3-dione is O=C(CCN1C(=O)c2ccccc2C1=O)N1CCC(C(F)(F)F)(C(F)(F)F)C1.
What is the InChIKey of 2-[3-[3,3-bis(trifluoromethyl)pyrrolidin-1-yl]-3-oxopropyl]isoindole-1,3-dione?
The InChIKey is WMUVGBBXKGJZNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14F6N2O3/c18-16(19,20)15(17(21,22)23)6-8-24(9-15)12(26)5-7-25-13(27)10-3-1-2-4-11(10)14(25)28/h1-4H,5-9H2.
What are the key properties of 2-[3-[3,3-bis(trifluoromethyl)pyrrolidin-1-yl]-3-oxopropyl]isoindole-1,3-dione?
2-[3-[3,3-bis(trifluoromethyl)pyrrolidin-1-yl]-3-oxopropyl]isoindole-1,3-dione has a molecular weight of 408.30 g/mol, XLogP of 3.02, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[3,3-bis(trifluoromethyl)pyrrolidin-1-yl]-3-oxopropyl]isoindole-1,3-dione is sourced from PubChem (CID 86965864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).