[4-[3-[5-chloro-6-(trifluoromethyl)-1,3-dihydroisoindol-2-yl]-3-oxopropyl]-4-cyclopropyl-2,5-dioxo-3-(phosphonooxymethyl)imidazolidin-1-yl]methyl dihydrogen phosphate

C20H23ClF3N3O11P2 — CID 165399147

IUPAC[4-[3-[5-chloro-6-(trifluoromethyl)-1,3-dihydroisoindol-2-yl]-3-oxopropyl]-4-cyclopropyl-2,5-dioxo-3-(phosphonooxymethyl)imidazolidin-1-yl]methyl dihydrogen phosphate
SMILESO=C(CCC1(C2CC2)C(=O)N(COP(=O)(O)O)C(=O)N1COP(=O)(O)O)N1Cc2cc(Cl)c(C(F)(F)F)cc2C1
InChIInChI=1S/C20H23ClF3N3O11P2/c21-15-6-12-8-25(7-11(12)5-14(15)20(22,23)24)16(28)3-4-19(13-1-2-13)17(29)26(9-37-39(31,32)33)18(30)27(19)10-38-40(34,35)36/h5-6,13H,1-4,7-10H2,(H2,31,32,33)(H2,34,35,36)
InChIKeyVKZLYIFNWHOZAY-UHFFFAOYSA-N
MW635.81 g/mol
LogP2.53
Rot. Bonds10

About [4-[3-[5-chloro-6-(trifluoromethyl)-1,3-dihydroisoindol-2-yl]-3-oxopropyl]-4-cyclopropyl-2,5-dioxo-3-(phosphonooxymethyl)imidazolidin-1-yl]methyl dihydrogen phosphate

[4-[3-[5-chloro-6-(trifluoromethyl)-1,3-dihydroisoindol-2-yl]-3-oxopropyl]-4-cyclopropyl-2,5-dioxo-3-(phosphonooxymethyl)imidazolidin-1-yl]methyl dihydrogen phosphate (PubChem CID 165399147) has the molecular formula C20H23ClF3N3O11P2 and a molecular weight of 635.81 g/mol. Its IUPAC name is [4-[3-[5-chloro-6-(trifluoromethyl)-1,3-dihydroisoindol-2-yl]-3-oxopropyl]-4-cyclopropyl-2,5-dioxo-3-(phosphonooxymethyl)imidazolidin-1-yl]methyl dihydrogen phosphate.

Molecular Properties

Compound Name[4-[3-[5-chloro-6-(trifluoromethyl)-1,3-dihydroisoindol-2-yl]-3-oxopropyl]-4-cyclopropyl-2,5-dioxo-3-(phosphonooxymethyl)imidazolidin-1-yl]methyl dihydrogen phosphate
PubChem CID165399147
Molecular FormulaC20H23ClF3N3O11P2
Molecular Weight635.81 g/mol
Exact Mass635.04
IUPAC Name[4-[3-[5-chloro-6-(trifluoromethyl)-1,3-dihydroisoindol-2-yl]-3-oxopropyl]-4-cyclopropyl-2,5-dioxo-3-(phosphonooxymethyl)imidazolidin-1-yl]methyl dihydrogen phosphate
SMILESO=C(CCC1(C2CC2)C(=O)N(COP(=O)(O)O)C(=O)N1COP(=O)(O)O)N1Cc2cc(Cl)c(C(F)(F)F)cc2C1
InChIInChI=1S/C20H23ClF3N3O11P2/c21-15-6-12-8-25(7-11(12)5-14(15)20(22,23)24)16(28)3-4-19(13-1-2-13)17(29)26(9-37-39(31,32)33)18(30)27(19)10-38-40(34,35)36/h5-6,13H,1-4,7-10H2,(H2,31,32,33)(H2,34,35,36)
InChIKeyVKZLYIFNWHOZAY-UHFFFAOYSA-N
XLogP2.53
TPSA194.45 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500635.81
LogP ≤ 52.53
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze [4-[3-[5-chloro-6-(trifluoromethyl)-1,3-dihydroisoindol-2-yl]-3-oxopropyl]-4-cyclopropyl-2,5-dioxo-3-(phosphonooxymethyl)imidazolidin-1-yl]methyl dihydrogen phosphate with MolForge

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Related Compounds

US20240299360, Example 41
CID 156823008
US20240299360, Example 41-1
CID 156823051
US20240299360, Example 40
CID 156823160
US20240299360, Example 71-1
CID 156823206
5-[3-[5-Chloro-1-methyl-6-(trifluoromethyl)-1,3-dihydroisoindol-2-yl]-3-oxopropyl]imidazolidine-2,4-dione;cyclopropane
CID 156822886
5-chloro-N-[[(4R)-4-cyclopropyl-2,5-dioxoimidazolidin-4-yl]methyl]-6-(trifluoromethyl)-1,3-dihydroisoindole-2-carboxamide
CID 162696823
[4-[3-[5-Chloro-6-(trifluoromethyl)-1,3-dihydroisoindol-2-yl]-3-oxopropyl]-4-cyclopropyl-2,5-dioxoimidazolidin-1-yl]methyl 4-methylpiperazine-1-carboxylate
CID 165399072
[(4R)-4-[3-[5-chloro-6-(trifluoromethyl)-1,3-dihydroisoindol-2-yl]-3-oxopropyl]-4-cyclopropyl-2,5-dioxoimidazolidin-1-yl]methyl 2-amino-3-methylbutanoate
CID 165399076
N-[[4-[3-[5-chloro-6-(trifluoromethyl)-1,3-dihydroisoindol-2-yl]-3-oxopropyl]-4-cyclopropyl-2,5-dioxoimidazolidin-1-yl]methyl]-N,2,2-trimethylpropanamide
CID 165399077
[4-[3-[5-Chloro-6-(trifluoromethyl)-1,3-dihydroisoindol-2-yl]-3-oxopropyl]-4-cyclopropyl-3-(2,2-dimethylpropanoyloxymethyl)-2,5-dioxoimidazolidin-1-yl]methyl 2,2-dimethylpropanoate
CID 165399082
[[(4R)-4-[3-[5-chloro-6-(trifluoromethyl)-1,3-dihydroisoindol-2-yl]-3-oxopropyl]-4-methyl-2,5-dioxoimidazolidin-1-yl]methoxy-(propan-2-yloxycarbonyloxymethoxy)phosphoryl]oxymethyl propan-2-yl carbonate
CID 165399083
[4-[3-[5-Chloro-6-(trifluoromethyl)-1,3-dihydroisoindol-2-yl]-3-oxopropyl]-2,5-dioxoimidazolidin-1-yl]methyl dihydrogen phosphite
CID 165399087

Frequently Asked Questions

What is the IUPAC name of [4-[3-[5-chloro-6-(trifluoromethyl)-1,3-dihydroisoindol-2-yl]-3-oxopropyl]-4-cyclopropyl-2,5-dioxo-3-(phosphonooxymethyl)imidazolidin-1-yl]methyl dihydrogen phosphate?
The IUPAC name of [4-[3-[5-chloro-6-(trifluoromethyl)-1,3-dihydroisoindol-2-yl]-3-oxopropyl]-4-cyclopropyl-2,5-dioxo-3-(phosphonooxymethyl)imidazolidin-1-yl]methyl dihydrogen phosphate (CID 165399147) is [4-[3-[5-chloro-6-(trifluoromethyl)-1,3-dihydroisoindol-2-yl]-3-oxopropyl]-4-cyclopropyl-2,5-dioxo-3-(phosphonooxymethyl)imidazolidin-1-yl]methyl dihydrogen phosphate.
What is the SMILES notation for [4-[3-[5-chloro-6-(trifluoromethyl)-1,3-dihydroisoindol-2-yl]-3-oxopropyl]-4-cyclopropyl-2,5-dioxo-3-(phosphonooxymethyl)imidazolidin-1-yl]methyl dihydrogen phosphate?
The canonical SMILES for [4-[3-[5-chloro-6-(trifluoromethyl)-1,3-dihydroisoindol-2-yl]-3-oxopropyl]-4-cyclopropyl-2,5-dioxo-3-(phosphonooxymethyl)imidazolidin-1-yl]methyl dihydrogen phosphate is O=C(CCC1(C2CC2)C(=O)N(COP(=O)(O)O)C(=O)N1COP(=O)(O)O)N1Cc2cc(Cl)c(C(F)(F)F)cc2C1.
What is the InChIKey of [4-[3-[5-chloro-6-(trifluoromethyl)-1,3-dihydroisoindol-2-yl]-3-oxopropyl]-4-cyclopropyl-2,5-dioxo-3-(phosphonooxymethyl)imidazolidin-1-yl]methyl dihydrogen phosphate?
The InChIKey is VKZLYIFNWHOZAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23ClF3N3O11P2/c21-15-6-12-8-25(7-11(12)5-14(15)20(22,23)24)16(28)3-4-19(13-1-2-13)17(29)26(9-37-39(31,32)33)18(30)27(19)10-38-40(34,35)36/h5-6,13H,1-4,7-10H2,(H2,31,32,33)(H2,34,35,36).
What are the key properties of [4-[3-[5-chloro-6-(trifluoromethyl)-1,3-dihydroisoindol-2-yl]-3-oxopropyl]-4-cyclopropyl-2,5-dioxo-3-(phosphonooxymethyl)imidazolidin-1-yl]methyl dihydrogen phosphate?
[4-[3-[5-chloro-6-(trifluoromethyl)-1,3-dihydroisoindol-2-yl]-3-oxopropyl]-4-cyclopropyl-2,5-dioxo-3-(phosphonooxymethyl)imidazolidin-1-yl]methyl dihydrogen phosphate has a molecular weight of 635.81 g/mol, XLogP of 2.53, 10 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[3-[5-chloro-6-(trifluoromethyl)-1,3-dihydroisoindol-2-yl]-3-oxopropyl]-4-cyclopropyl-2,5-dioxo-3-(phosphonooxymethyl)imidazolidin-1-yl]methyl dihydrogen phosphate is sourced from PubChem (CID 165399147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).