4-[[4-amino-4-(difluoromethyl)piperidin-1-yl]methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione

C20H22F2N4O4 — CID 167716787

IUPAC4-[[4-amino-4-(difluoromethyl)piperidin-1-yl]methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
SMILESNC1(C(F)F)CCN(Cc2cccc3c2C(=O)N(C2CCC(=O)NC2=O)C3=O)CC1
InChIInChI=1S/C20H22F2N4O4/c21-19(22)20(23)6-8-25(9-7-20)10-11-2-1-3-12-15(11)18(30)26(17(12)29)13-4-5-14(27)24-16(13)28/h1-3,13,19H,4-10,23H2,(H,24,27,28)
InChIKeyASIBWVPXIOIDKQ-UHFFFAOYSA-N
MW420.42 g/mol
LogP0.65
Rot. Bonds4

About 4-[[4-amino-4-(difluoromethyl)piperidin-1-yl]methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione

4-[[4-amino-4-(difluoromethyl)piperidin-1-yl]methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione (PubChem CID 167716787) has the molecular formula C20H22F2N4O4 and a molecular weight of 420.42 g/mol. Its IUPAC name is 4-[[4-amino-4-(difluoromethyl)piperidin-1-yl]methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione.

Molecular Properties

Compound Name4-[[4-amino-4-(difluoromethyl)piperidin-1-yl]methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
PubChem CID167716787
Molecular FormulaC20H22F2N4O4
Molecular Weight420.42 g/mol
Exact Mass420.16
IUPAC Name4-[[4-amino-4-(difluoromethyl)piperidin-1-yl]methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
SMILESNC1(C(F)F)CCN(Cc2cccc3c2C(=O)N(C2CCC(=O)NC2=O)C3=O)CC1
InChIInChI=1S/C20H22F2N4O4/c21-19(22)20(23)6-8-25(9-7-20)10-11-2-1-3-12-15(11)18(30)26(17(12)29)13-4-5-14(27)24-16(13)28/h1-3,13,19H,4-10,23H2,(H,24,27,28)
InChIKeyASIBWVPXIOIDKQ-UHFFFAOYSA-N
XLogP0.65
TPSA112.81 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.42
LogP ≤ 50.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

4-[(4-amino-4-ethylpiperidin-1-yl)methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
CID 167727689
4-[(4-aminopiperidin-1-yl)methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
CID 167727971
4-[[3-amino-3-(hydroxymethyl)pyrrolidin-1-yl]methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
CID 167720121
4-[[3-(1-aminocyclopropyl)azetidin-1-yl]methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
CID 167727847
4-[(3-amino-3-methylazetidin-1-yl)methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
CID 167742001
4-[(4-benzhydrylpiperazin-1-yl)methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
CID 171829105
4-[(1-aminospiro[1,3-dihydroindene-2,4'-piperidine]-1'-yl)methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
CID 167723681
2-(2,6-dioxopiperidin-3-yl)-4-(spiro[1,2-dihydroindole-3,4'-piperidine]-1'-ylmethyl)isoindole-1,3-dione
CID 167740197
4-[[4-(3-bromopropyl)piperazin-1-yl]methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
CID 168870834
4-[(4-amino-3,5-dimethylpiperidin-1-yl)methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
CID 167728924
2-(2,6-dioxopiperidin-3-yl)-4-[[4-(2-piperidin-4-ylethyl)piperidin-1-yl]methyl]isoindole-1,3-dione
CID 167718533
2-(2,6-dioxopiperidin-3-yl)-4-[[4-(piperidin-4-ylmethyl)piperazin-1-yl]methyl]isoindole-1,3-dione
CID 167738619

Frequently Asked Questions

What is the IUPAC name of 4-[[4-amino-4-(difluoromethyl)piperidin-1-yl]methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione?
The IUPAC name of 4-[[4-amino-4-(difluoromethyl)piperidin-1-yl]methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione (CID 167716787) is 4-[[4-amino-4-(difluoromethyl)piperidin-1-yl]methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione.
What is the SMILES notation for 4-[[4-amino-4-(difluoromethyl)piperidin-1-yl]methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione?
The canonical SMILES for 4-[[4-amino-4-(difluoromethyl)piperidin-1-yl]methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione is NC1(C(F)F)CCN(Cc2cccc3c2C(=O)N(C2CCC(=O)NC2=O)C3=O)CC1.
What is the InChIKey of 4-[[4-amino-4-(difluoromethyl)piperidin-1-yl]methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione?
The InChIKey is ASIBWVPXIOIDKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22F2N4O4/c21-19(22)20(23)6-8-25(9-7-20)10-11-2-1-3-12-15(11)18(30)26(17(12)29)13-4-5-14(27)24-16(13)28/h1-3,13,19H,4-10,23H2,(H,24,27,28).
What are the key properties of 4-[[4-amino-4-(difluoromethyl)piperidin-1-yl]methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione?
4-[[4-amino-4-(difluoromethyl)piperidin-1-yl]methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione has a molecular weight of 420.42 g/mol, XLogP of 0.65, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-amino-4-(difluoromethyl)piperidin-1-yl]methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione is sourced from PubChem (CID 167716787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).