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

C17H19F3N4O3 — CID 167739034

IUPAC3-[6-[[(3-amino-1,1,1-trifluoropropan-2-yl)amino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
SMILESNCC(NCc1ccc2c(c1)CN(C1CCC(=O)NC1=O)C2=O)C(F)(F)F
InChIInChI=1S/C17H19F3N4O3/c18-17(19,20)13(6-21)22-7-9-1-2-11-10(5-9)8-24(16(11)27)12-3-4-14(25)23-15(12)26/h1-2,5,12-13,22H,3-4,6-8,21H2,(H,23,25,26)
InChIKeyHPSAJTSWDAZBAK-UHFFFAOYSA-N
MW384.36 g/mol
LogP0.43
Rot. Bonds5

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

3-[6-[[(3-amino-1,1,1-trifluoropropan-2-yl)amino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (PubChem CID 167739034) has the molecular formula C17H19F3N4O3 and a molecular weight of 384.36 g/mol. Its IUPAC name is 3-[6-[[(3-amino-1,1,1-trifluoropropan-2-yl)amino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.

Molecular Properties

Compound Name3-[6-[[(3-amino-1,1,1-trifluoropropan-2-yl)amino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
PubChem CID167739034
Molecular FormulaC17H19F3N4O3
Molecular Weight384.36 g/mol
Exact Mass384.14
IUPAC Name3-[6-[[(3-amino-1,1,1-trifluoropropan-2-yl)amino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
SMILESNCC(NCc1ccc2c(c1)CN(C1CCC(=O)NC1=O)C2=O)C(F)(F)F
InChIInChI=1S/C17H19F3N4O3/c18-17(19,20)13(6-21)22-7-9-1-2-11-10(5-9)8-24(16(11)27)12-3-4-14(25)23-15(12)26/h1-2,5,12-13,22H,3-4,6-8,21H2,(H,23,25,26)
InChIKeyHPSAJTSWDAZBAK-UHFFFAOYSA-N
XLogP0.43
TPSA104.53 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.36
LogP ≤ 50.43
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-[6-[[[3-(aminomethyl)phenyl]methylamino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167730252
3-[6-[amino(dideuterio)methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 156629005
[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methylurea
CID 131740402
N-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methyl]formamide
CID 130219683
3-[6-[[(3-amino-1-bicyclo[1.1.1]pentanyl)amino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167724830
3-[6-[[[4-(aminomethyl)cyclohexyl]amino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167716001
3-[5-[[(2-amino-1-cyclopropylethyl)amino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167727087
3-[3-oxo-6-[[[4-(trifluoromethyl)piperidin-4-yl]amino]methyl]-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167734852
3-[6-[[[(3R,4S)-4-fluoropyrrolidin-3-yl]amino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167718776
3-[6-(aminomethyl)-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione;methanesulfonic acid
CID 86630765
3-[3-oxo-6-[[[3-(trifluoromethyl)pyrrolidin-3-yl]methylamino]methyl]-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167733921
3-[6-[[(2-amino-2-cyclobutylethyl)amino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167741361

Frequently Asked Questions

What is the IUPAC name of 3-[6-[[(3-amino-1,1,1-trifluoropropan-2-yl)amino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
The IUPAC name of 3-[6-[[(3-amino-1,1,1-trifluoropropan-2-yl)amino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (CID 167739034) is 3-[6-[[(3-amino-1,1,1-trifluoropropan-2-yl)amino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.
What is the SMILES notation for 3-[6-[[(3-amino-1,1,1-trifluoropropan-2-yl)amino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
The canonical SMILES for 3-[6-[[(3-amino-1,1,1-trifluoropropan-2-yl)amino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is NCC(NCc1ccc2c(c1)CN(C1CCC(=O)NC1=O)C2=O)C(F)(F)F.
What is the InChIKey of 3-[6-[[(3-amino-1,1,1-trifluoropropan-2-yl)amino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
The InChIKey is HPSAJTSWDAZBAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19F3N4O3/c18-17(19,20)13(6-21)22-7-9-1-2-11-10(5-9)8-24(16(11)27)12-3-4-14(25)23-15(12)26/h1-2,5,12-13,22H,3-4,6-8,21H2,(H,23,25,26).
What are the key properties of 3-[6-[[(3-amino-1,1,1-trifluoropropan-2-yl)amino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
3-[6-[[(3-amino-1,1,1-trifluoropropan-2-yl)amino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione has a molecular weight of 384.36 g/mol, XLogP of 0.43, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-[[(3-amino-1,1,1-trifluoropropan-2-yl)amino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is sourced from PubChem (CID 167739034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).