3-[4-(2,2-difluoroethyl)phenyl]-N-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methyl]prop-2-ynamide

C25H21F2N3O4 — CID 167288498

IUPAC3-[4-(2,2-difluoroethyl)phenyl]-N-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methyl]prop-2-ynamide
SMILESO=C(C#Cc1ccc(CC(F)F)cc1)NCc1ccc2c(c1)CN(C1CCC(=O)NC1=O)C2=O
InChIInChI=1S/C25H21F2N3O4/c26-21(27)12-16-3-1-15(2-4-16)6-9-22(31)28-13-17-5-7-19-18(11-17)14-30(25(19)34)20-8-10-23(32)29-24(20)33/h1-5,7,11,20-21H,8,10,12-14H2,(H,28,31)(H,29,32,33)
InChIKeyZMYXHVUZMVKFRY-UHFFFAOYSA-N
MW465.46 g/mol
LogP1.92
Rot. Bonds5

About 3-[4-(2,2-difluoroethyl)phenyl]-N-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methyl]prop-2-ynamide

3-[4-(2,2-difluoroethyl)phenyl]-N-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methyl]prop-2-ynamide (PubChem CID 167288498) has the molecular formula C25H21F2N3O4 and a molecular weight of 465.46 g/mol. Its IUPAC name is 3-[4-(2,2-difluoroethyl)phenyl]-N-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methyl]prop-2-ynamide.

Molecular Properties

Compound Name3-[4-(2,2-difluoroethyl)phenyl]-N-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methyl]prop-2-ynamide
PubChem CID167288498
Molecular FormulaC25H21F2N3O4
Molecular Weight465.46 g/mol
Exact Mass465.15
IUPAC Name3-[4-(2,2-difluoroethyl)phenyl]-N-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methyl]prop-2-ynamide
SMILESO=C(C#Cc1ccc(CC(F)F)cc1)NCc1ccc2c(c1)CN(C1CCC(=O)NC1=O)C2=O
InChIInChI=1S/C25H21F2N3O4/c26-21(27)12-16-3-1-15(2-4-16)6-9-22(31)28-13-17-5-7-19-18(11-17)14-30(25(19)34)20-8-10-23(32)29-24(20)33/h1-5,7,11,20-21H,8,10,12-14H2,(H,28,31)(H,29,32,33)
InChIKeyZMYXHVUZMVKFRY-UHFFFAOYSA-N
XLogP1.92
TPSA95.58 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.46
LogP ≤ 51.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methyl]-3-(4-phenylphenyl)prop-2-ynamide
CID 167288982
3-cyclopentyl-N-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methyl]prop-2-ynamide
CID 167288650
N-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methyl]-3-(4-hydroxy-2,6-dimethylphenyl)prop-2-ynamide
CID 167288623
N-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methyl]-3-imidazo[1,2-a]pyridin-6-ylprop-2-ynamide
CID 167288970
N-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methyl]-3-(4-hydroxy-2-methylphenyl)prop-2-ynamide
CID 167288651
[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methylurea
CID 131740402
3-(4,6-dichloro-3-pyridinyl)-N-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methyl]prop-2-ynamide
CID 167288657
(2S)-2-amino-N-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methyl]-3-phenylpropanamide
CID 176805340
[2-[3-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methylamino]-3-oxoprop-1-ynyl]phenyl] 2-methylpropanoate
CID 167288645
1-tert-butyl-3-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methyl]urea
CID 44538828
N-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methyl]morpholine-4-carboxamide
CID 44538415
2,2-dimethylpropanoyloxymethyl 2-[3-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methylamino]-3-oxoprop-1-ynyl]benzoate
CID 167288630

Frequently Asked Questions

What is the IUPAC name of 3-[4-(2,2-difluoroethyl)phenyl]-N-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methyl]prop-2-ynamide?
The IUPAC name of 3-[4-(2,2-difluoroethyl)phenyl]-N-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methyl]prop-2-ynamide (CID 167288498) is 3-[4-(2,2-difluoroethyl)phenyl]-N-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methyl]prop-2-ynamide.
What is the SMILES notation for 3-[4-(2,2-difluoroethyl)phenyl]-N-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methyl]prop-2-ynamide?
The canonical SMILES for 3-[4-(2,2-difluoroethyl)phenyl]-N-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methyl]prop-2-ynamide is O=C(C#Cc1ccc(CC(F)F)cc1)NCc1ccc2c(c1)CN(C1CCC(=O)NC1=O)C2=O.
What is the InChIKey of 3-[4-(2,2-difluoroethyl)phenyl]-N-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methyl]prop-2-ynamide?
The InChIKey is ZMYXHVUZMVKFRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21F2N3O4/c26-21(27)12-16-3-1-15(2-4-16)6-9-22(31)28-13-17-5-7-19-18(11-17)14-30(25(19)34)20-8-10-23(32)29-24(20)33/h1-5,7,11,20-21H,8,10,12-14H2,(H,28,31)(H,29,32,33).
What are the key properties of 3-[4-(2,2-difluoroethyl)phenyl]-N-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methyl]prop-2-ynamide?
3-[4-(2,2-difluoroethyl)phenyl]-N-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methyl]prop-2-ynamide has a molecular weight of 465.46 g/mol, XLogP of 1.92, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(2,2-difluoroethyl)phenyl]-N-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methyl]prop-2-ynamide is sourced from PubChem (CID 167288498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).