3-(cyclopropylmethyl)-1-[[4-[2-(2,2-difluoro-2-iodoethyl)-1,3-dihydroisoindol-5-yl]phenyl]methyl]imidazolidine-2,4-dione

C24H24F2IN3O2 — CID 163669050

IUPAC3-(cyclopropylmethyl)-1-[[4-[2-(2,2-difluoro-2-iodoethyl)-1,3-dihydroisoindol-5-yl]phenyl]methyl]imidazolidine-2,4-dione
SMILESO=C1CN(Cc2ccc(-c3ccc4c(c3)CN(CC(F)(F)I)C4)cc2)C(=O)N1CC1CC1
InChIInChI=1S/C24H24F2IN3O2/c25-24(26,27)15-28-12-20-8-7-19(9-21(20)13-28)18-5-3-16(4-6-18)10-29-14-22(31)30(23(29)32)11-17-1-2-17/h3-9,17H,1-2,10-15H2
InChIKeyJAXWEVBWJSZJGJ-UHFFFAOYSA-N
MW551.38 g/mol
LogP4.87
Rot. Bonds7

About 3-(cyclopropylmethyl)-1-[[4-[2-(2,2-difluoro-2-iodoethyl)-1,3-dihydroisoindol-5-yl]phenyl]methyl]imidazolidine-2,4-dione

3-(cyclopropylmethyl)-1-[[4-[2-(2,2-difluoro-2-iodoethyl)-1,3-dihydroisoindol-5-yl]phenyl]methyl]imidazolidine-2,4-dione (PubChem CID 163669050) has the molecular formula C24H24F2IN3O2 and a molecular weight of 551.38 g/mol. Its IUPAC name is 3-(cyclopropylmethyl)-1-[[4-[2-(2,2-difluoro-2-iodoethyl)-1,3-dihydroisoindol-5-yl]phenyl]methyl]imidazolidine-2,4-dione.

Molecular Properties

Compound Name3-(cyclopropylmethyl)-1-[[4-[2-(2,2-difluoro-2-iodoethyl)-1,3-dihydroisoindol-5-yl]phenyl]methyl]imidazolidine-2,4-dione
PubChem CID163669050
Molecular FormulaC24H24F2IN3O2
Molecular Weight551.38 g/mol
Exact Mass551.09
IUPAC Name3-(cyclopropylmethyl)-1-[[4-[2-(2,2-difluoro-2-iodoethyl)-1,3-dihydroisoindol-5-yl]phenyl]methyl]imidazolidine-2,4-dione
SMILESO=C1CN(Cc2ccc(-c3ccc4c(c3)CN(CC(F)(F)I)C4)cc2)C(=O)N1CC1CC1
InChIInChI=1S/C24H24F2IN3O2/c25-24(26,27)15-28-12-20-8-7-19(9-21(20)13-28)18-5-3-16(4-6-18)10-29-14-22(31)30(23(29)32)11-17-1-2-17/h3-9,17H,1-2,10-15H2
InChIKeyJAXWEVBWJSZJGJ-UHFFFAOYSA-N
XLogP4.87
TPSA43.86 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500551.38
LogP ≤ 54.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'hydantoin', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(cyclopropylmethyl)-1-[[4-[2-(2,2-difluoro-2-iodoethyl)-1,3-dihydroisoindol-5-yl]phenyl]methyl]imidazolidine-2,4-dione?
The IUPAC name of 3-(cyclopropylmethyl)-1-[[4-[2-(2,2-difluoro-2-iodoethyl)-1,3-dihydroisoindol-5-yl]phenyl]methyl]imidazolidine-2,4-dione (CID 163669050) is 3-(cyclopropylmethyl)-1-[[4-[2-(2,2-difluoro-2-iodoethyl)-1,3-dihydroisoindol-5-yl]phenyl]methyl]imidazolidine-2,4-dione.
What is the SMILES notation for 3-(cyclopropylmethyl)-1-[[4-[2-(2,2-difluoro-2-iodoethyl)-1,3-dihydroisoindol-5-yl]phenyl]methyl]imidazolidine-2,4-dione?
The canonical SMILES for 3-(cyclopropylmethyl)-1-[[4-[2-(2,2-difluoro-2-iodoethyl)-1,3-dihydroisoindol-5-yl]phenyl]methyl]imidazolidine-2,4-dione is O=C1CN(Cc2ccc(-c3ccc4c(c3)CN(CC(F)(F)I)C4)cc2)C(=O)N1CC1CC1.
What is the InChIKey of 3-(cyclopropylmethyl)-1-[[4-[2-(2,2-difluoro-2-iodoethyl)-1,3-dihydroisoindol-5-yl]phenyl]methyl]imidazolidine-2,4-dione?
The InChIKey is JAXWEVBWJSZJGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24F2IN3O2/c25-24(26,27)15-28-12-20-8-7-19(9-21(20)13-28)18-5-3-16(4-6-18)10-29-14-22(31)30(23(29)32)11-17-1-2-17/h3-9,17H,1-2,10-15H2.
What are the key properties of 3-(cyclopropylmethyl)-1-[[4-[2-(2,2-difluoro-2-iodoethyl)-1,3-dihydroisoindol-5-yl]phenyl]methyl]imidazolidine-2,4-dione?
3-(cyclopropylmethyl)-1-[[4-[2-(2,2-difluoro-2-iodoethyl)-1,3-dihydroisoindol-5-yl]phenyl]methyl]imidazolidine-2,4-dione has a molecular weight of 551.38 g/mol, XLogP of 4.87, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(cyclopropylmethyl)-1-[[4-[2-(2,2-difluoro-2-iodoethyl)-1,3-dihydroisoindol-5-yl]phenyl]methyl]imidazolidine-2,4-dione is sourced from PubChem (CID 163669050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).