3-[4-[[(2-amino-4,4,4-trifluorobutyl)amino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

C18H21F3N4O3 — CID 167716609

IUPAC3-[4-[[(2-amino-4,4,4-trifluorobutyl)amino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
SMILESNC(CNCc1cccc2c1C(=O)N(C1CCC(=O)NC1=O)C2)CC(F)(F)F
InChIInChI=1S/C18H21F3N4O3/c19-18(20,21)6-12(22)8-23-7-10-2-1-3-11-9-25(17(28)15(10)11)13-4-5-14(26)24-16(13)27/h1-3,12-13,23H,4-9,22H2,(H,24,26,27)
InChIKeyCWWVVZQUANTBKD-UHFFFAOYSA-N
MW398.39 g/mol
LogP0.82
Rot. Bonds6

About 3-[4-[[(2-amino-4,4,4-trifluorobutyl)amino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

3-[4-[[(2-amino-4,4,4-trifluorobutyl)amino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (PubChem CID 167716609) has the molecular formula C18H21F3N4O3 and a molecular weight of 398.39 g/mol. Its IUPAC name is 3-[4-[[(2-amino-4,4,4-trifluorobutyl)amino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.

Molecular Properties

Compound Name3-[4-[[(2-amino-4,4,4-trifluorobutyl)amino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
PubChem CID167716609
Molecular FormulaC18H21F3N4O3
Molecular Weight398.39 g/mol
Exact Mass398.16
IUPAC Name3-[4-[[(2-amino-4,4,4-trifluorobutyl)amino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
SMILESNC(CNCc1cccc2c1C(=O)N(C1CCC(=O)NC1=O)C2)CC(F)(F)F
InChIInChI=1S/C18H21F3N4O3/c19-18(20,21)6-12(22)8-23-7-10-2-1-3-11-9-25(17(28)15(10)11)13-4-5-14(26)24-16(13)27/h1-3,12-13,23H,4-9,22H2,(H,24,26,27)
InChIKeyCWWVVZQUANTBKD-UHFFFAOYSA-N
XLogP0.82
TPSA104.53 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.39
LogP ≤ 50.82
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 3-[4-[[(2-amino-4,4,4-trifluorobutyl)amino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione with MolForge

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Launch Full Analysis

Related Compounds

3-[4-[[[(2R)-2-aminobutyl]amino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167721688
3-[4-[[(2-amino-4-methoxybutyl)amino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167724272
3-[4-[[[(2R)-2-amino-2-phenylethyl]amino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167735021
3-[4-[[(2-amino-2-methylbutyl)amino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167739062
3-[4-[[[4-(aminomethyl)cyclohexyl]methylamino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167722494
3-[4-[[(3-ethylazetidin-3-yl)methylamino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167720864
3-[4-[(2-azabicyclo[2.1.1]hexan-1-ylmethylamino)methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167714992
3-[4-[[(8-amino-8-methylnonyl)amino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167724734
3-[4-[[(5-amino-2-pyridinyl)methylamino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167719917
3-[4-[[(3-amino-2,2-dimethylcyclobutyl)amino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167735757
3-[4-[(3-azabicyclo[3.2.1]octan-8-ylmethylamino)methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167723290
3-[4-[[[3-(methoxymethyl)azetidin-3-yl]methylamino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167733317

Frequently Asked Questions

What is the IUPAC name of 3-[4-[[(2-amino-4,4,4-trifluorobutyl)amino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
The IUPAC name of 3-[4-[[(2-amino-4,4,4-trifluorobutyl)amino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (CID 167716609) is 3-[4-[[(2-amino-4,4,4-trifluorobutyl)amino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.
What is the SMILES notation for 3-[4-[[(2-amino-4,4,4-trifluorobutyl)amino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
The canonical SMILES for 3-[4-[[(2-amino-4,4,4-trifluorobutyl)amino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is NC(CNCc1cccc2c1C(=O)N(C1CCC(=O)NC1=O)C2)CC(F)(F)F.
What is the InChIKey of 3-[4-[[(2-amino-4,4,4-trifluorobutyl)amino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
The InChIKey is CWWVVZQUANTBKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21F3N4O3/c19-18(20,21)6-12(22)8-23-7-10-2-1-3-11-9-25(17(28)15(10)11)13-4-5-14(26)24-16(13)27/h1-3,12-13,23H,4-9,22H2,(H,24,26,27).
What are the key properties of 3-[4-[[(2-amino-4,4,4-trifluorobutyl)amino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
3-[4-[[(2-amino-4,4,4-trifluorobutyl)amino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione has a molecular weight of 398.39 g/mol, XLogP of 0.82, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[[(2-amino-4,4,4-trifluorobutyl)amino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is sourced from PubChem (CID 167716609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).