2-[1-[(2S,5R)-2-(3,5-difluorophenyl)-5-(2-hydroxypropan-2-yl)pyrrolidin-1-yl]-1-oxopropan-2-yl]isoindole-1,3-dione

C24H24F2N2O4 — CID 138487502

IUPAC2-[1-[(2S,5R)-2-(3,5-difluorophenyl)-5-(2-hydroxypropan-2-yl)pyrrolidin-1-yl]-1-oxopropan-2-yl]isoindole-1,3-dione
SMILESCC(C(=O)N1[C@H](c2cc(F)cc(F)c2)CC[C@@H]1C(C)(C)O)N1C(=O)c2ccccc2C1=O
InChIInChI=1S/C24H24F2N2O4/c1-13(27-22(30)17-6-4-5-7-18(17)23(27)31)21(29)28-19(8-9-20(28)24(2,3)32)14-10-15(25)12-16(26)11-14/h4-7,10-13,19-20,32H,8-9H2,1-3H3/t13?,19-,20+/m0/s1
InChIKeyNBKDRMWOCOJCRK-YYUCZDELSA-N
MW442.46 g/mol
LogP3.45
Rot. Bonds4

About 2-[1-[(2S,5R)-2-(3,5-difluorophenyl)-5-(2-hydroxypropan-2-yl)pyrrolidin-1-yl]-1-oxopropan-2-yl]isoindole-1,3-dione

2-[1-[(2S,5R)-2-(3,5-difluorophenyl)-5-(2-hydroxypropan-2-yl)pyrrolidin-1-yl]-1-oxopropan-2-yl]isoindole-1,3-dione (PubChem CID 138487502) has the molecular formula C24H24F2N2O4 and a molecular weight of 442.46 g/mol. Its IUPAC name is 2-[1-[(2S,5R)-2-(3,5-difluorophenyl)-5-(2-hydroxypropan-2-yl)pyrrolidin-1-yl]-1-oxopropan-2-yl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-[1-[(2S,5R)-2-(3,5-difluorophenyl)-5-(2-hydroxypropan-2-yl)pyrrolidin-1-yl]-1-oxopropan-2-yl]isoindole-1,3-dione
PubChem CID138487502
Molecular FormulaC24H24F2N2O4
Molecular Weight442.46 g/mol
Exact Mass442.17
IUPAC Name2-[1-[(2S,5R)-2-(3,5-difluorophenyl)-5-(2-hydroxypropan-2-yl)pyrrolidin-1-yl]-1-oxopropan-2-yl]isoindole-1,3-dione
SMILESCC(C(=O)N1[C@H](c2cc(F)cc(F)c2)CC[C@@H]1C(C)(C)O)N1C(=O)c2ccccc2C1=O
InChIInChI=1S/C24H24F2N2O4/c1-13(27-22(30)17-6-4-5-7-18(17)23(27)31)21(29)28-19(8-9-20(28)24(2,3)32)14-10-15(25)12-16(26)11-14/h4-7,10-13,19-20,32H,8-9H2,1-3H3/t13?,19-,20+/m0/s1
InChIKeyNBKDRMWOCOJCRK-YYUCZDELSA-N
XLogP3.45
TPSA77.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.46
LogP ≤ 53.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[1-[(2S,5R)-2-(3,5-difluorophenyl)-5-(2-hydroxypropan-2-yl)pyrrolidin-1-yl]-1-oxopropan-2-yl]isoindole-1,3-dione?
The IUPAC name of 2-[1-[(2S,5R)-2-(3,5-difluorophenyl)-5-(2-hydroxypropan-2-yl)pyrrolidin-1-yl]-1-oxopropan-2-yl]isoindole-1,3-dione (CID 138487502) is 2-[1-[(2S,5R)-2-(3,5-difluorophenyl)-5-(2-hydroxypropan-2-yl)pyrrolidin-1-yl]-1-oxopropan-2-yl]isoindole-1,3-dione.
What is the SMILES notation for 2-[1-[(2S,5R)-2-(3,5-difluorophenyl)-5-(2-hydroxypropan-2-yl)pyrrolidin-1-yl]-1-oxopropan-2-yl]isoindole-1,3-dione?
The canonical SMILES for 2-[1-[(2S,5R)-2-(3,5-difluorophenyl)-5-(2-hydroxypropan-2-yl)pyrrolidin-1-yl]-1-oxopropan-2-yl]isoindole-1,3-dione is CC(C(=O)N1[C@H](c2cc(F)cc(F)c2)CC[C@@H]1C(C)(C)O)N1C(=O)c2ccccc2C1=O.
What is the InChIKey of 2-[1-[(2S,5R)-2-(3,5-difluorophenyl)-5-(2-hydroxypropan-2-yl)pyrrolidin-1-yl]-1-oxopropan-2-yl]isoindole-1,3-dione?
The InChIKey is NBKDRMWOCOJCRK-YYUCZDELSA-N. The full InChI is InChI=1S/C24H24F2N2O4/c1-13(27-22(30)17-6-4-5-7-18(17)23(27)31)21(29)28-19(8-9-20(28)24(2,3)32)14-10-15(25)12-16(26)11-14/h4-7,10-13,19-20,32H,8-9H2,1-3H3/t13?,19-,20+/m0/s1.
What are the key properties of 2-[1-[(2S,5R)-2-(3,5-difluorophenyl)-5-(2-hydroxypropan-2-yl)pyrrolidin-1-yl]-1-oxopropan-2-yl]isoindole-1,3-dione?
2-[1-[(2S,5R)-2-(3,5-difluorophenyl)-5-(2-hydroxypropan-2-yl)pyrrolidin-1-yl]-1-oxopropan-2-yl]isoindole-1,3-dione has a molecular weight of 442.46 g/mol, XLogP of 3.45, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[(2S,5R)-2-(3,5-difluorophenyl)-5-(2-hydroxypropan-2-yl)pyrrolidin-1-yl]-1-oxopropan-2-yl]isoindole-1,3-dione is sourced from PubChem (CID 138487502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).