3-[6-[5-(1,1-difluoroethyl)-1-phenyltriazol-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

C23H19F2N5O3 — CID 177241479

IUPAC3-[6-[5-(1,1-difluoroethyl)-1-phenyltriazol-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
SMILESCC(F)(F)c1c(-c2ccc3c(c2)CN(C2CCC(=O)NC2=O)C3=O)nnn1-c1ccccc1
InChIInChI=1S/C23H19F2N5O3/c1-23(24,25)20-19(27-28-30(20)15-5-3-2-4-6-15)13-7-8-16-14(11-13)12-29(22(16)33)17-9-10-18(31)26-21(17)32/h2-8,11,17H,9-10,12H2,1H3,(H,26,31,32)
InChIKeySAAQVXXGNVNZCA-UHFFFAOYSA-N
MW451.43 g/mol
LogP2.81
Rot. Bonds4

About 3-[6-[5-(1,1-difluoroethyl)-1-phenyltriazol-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

3-[6-[5-(1,1-difluoroethyl)-1-phenyltriazol-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (PubChem CID 177241479) has the molecular formula C23H19F2N5O3 and a molecular weight of 451.43 g/mol. Its IUPAC name is 3-[6-[5-(1,1-difluoroethyl)-1-phenyltriazol-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.

Molecular Properties

Compound Name3-[6-[5-(1,1-difluoroethyl)-1-phenyltriazol-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
PubChem CID177241479
Molecular FormulaC23H19F2N5O3
Molecular Weight451.43 g/mol
Exact Mass451.15
IUPAC Name3-[6-[5-(1,1-difluoroethyl)-1-phenyltriazol-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
SMILESCC(F)(F)c1c(-c2ccc3c(c2)CN(C2CCC(=O)NC2=O)C3=O)nnn1-c1ccccc1
InChIInChI=1S/C23H19F2N5O3/c1-23(24,25)20-19(27-28-30(20)15-5-3-2-4-6-15)13-7-8-16-14(11-13)12-29(22(16)33)17-9-10-18(31)26-21(17)32/h2-8,11,17H,9-10,12H2,1H3,(H,26,31,32)
InChIKeySAAQVXXGNVNZCA-UHFFFAOYSA-N
XLogP2.81
TPSA97.19 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.43
LogP ≤ 52.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-[3-oxo-6-(3-phenyltriazol-4-yl)-1H-isoindol-2-yl]piperidine-2,6-dione
CID 171577675
3-[6-[5-methyl-1-(3-nitrophenyl)triazol-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 177240950
3-[6-(2-methylphenyl)-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167767771
3-[6-(1,5-dimethyl-4-phenylpyrazol-3-yl)-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 171075260
3-[6-[5-(3-methoxyphenyl)-1-(trifluoromethyl)triazol-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 177241040
3-[6-[4,5-diphenyl-1-(trifluoromethyl)imidazol-2-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 177241101
3-[6-(1-methylindazol-3-yl)-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 177241260
3-[6-[4-(cyclopropylmethyl)-1-phenylimidazol-2-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 177241483
3-[6-[3-(ethylamino)quinoxalin-2-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 166174002
3-[3-oxo-6-(5-phenyl-1,2-oxazol-4-yl)-1H-isoindol-2-yl]piperidine-2,6-dione
CID 171075864
3-[6-(5-methyl-1H-pyrazol-3-yl)-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 162723744
3-[6-[1-methyl-5-(2-phenylphenyl)pyrazol-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 171075683

Frequently Asked Questions

What is the IUPAC name of 3-[6-[5-(1,1-difluoroethyl)-1-phenyltriazol-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
The IUPAC name of 3-[6-[5-(1,1-difluoroethyl)-1-phenyltriazol-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (CID 177241479) is 3-[6-[5-(1,1-difluoroethyl)-1-phenyltriazol-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.
What is the SMILES notation for 3-[6-[5-(1,1-difluoroethyl)-1-phenyltriazol-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
The canonical SMILES for 3-[6-[5-(1,1-difluoroethyl)-1-phenyltriazol-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is CC(F)(F)c1c(-c2ccc3c(c2)CN(C2CCC(=O)NC2=O)C3=O)nnn1-c1ccccc1.
What is the InChIKey of 3-[6-[5-(1,1-difluoroethyl)-1-phenyltriazol-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
The InChIKey is SAAQVXXGNVNZCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19F2N5O3/c1-23(24,25)20-19(27-28-30(20)15-5-3-2-4-6-15)13-7-8-16-14(11-13)12-29(22(16)33)17-9-10-18(31)26-21(17)32/h2-8,11,17H,9-10,12H2,1H3,(H,26,31,32).
What are the key properties of 3-[6-[5-(1,1-difluoroethyl)-1-phenyltriazol-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
3-[6-[5-(1,1-difluoroethyl)-1-phenyltriazol-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione has a molecular weight of 451.43 g/mol, XLogP of 2.81, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-[5-(1,1-difluoroethyl)-1-phenyltriazol-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is sourced from PubChem (CID 177241479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).