5-[3-[5-chloro-6-(trifluoromethyl)-1,3-dihydroisoindol-2-yl]-3-oxopropyl]-5-cyclopropyl-3-(methoxymethyl)imidazolidine-2,4-dione

C20H21ClF3N3O4 — CID 165399123

IUPAC5-[3-[5-chloro-6-(trifluoromethyl)-1,3-dihydroisoindol-2-yl]-3-oxopropyl]-5-cyclopropyl-3-(methoxymethyl)imidazolidine-2,4-dione
SMILESCOCN1C(=O)NC(CCC(=O)N2Cc3cc(Cl)c(C(F)(F)F)cc3C2)(C2CC2)C1=O
InChIInChI=1S/C20H21ClF3N3O4/c1-31-10-27-17(29)19(13-2-3-13,25-18(27)30)5-4-16(28)26-8-11-6-14(20(22,23)24)15(21)7-12(11)9-26/h6-7,13H,2-5,8-10H2,1H3,(H,25,30)
InChIKeyUOMHWIKAVCIJBK-UHFFFAOYSA-N
MW459.85 g/mol
LogP3.29
Rot. Bonds6

About 5-[3-[5-chloro-6-(trifluoromethyl)-1,3-dihydroisoindol-2-yl]-3-oxopropyl]-5-cyclopropyl-3-(methoxymethyl)imidazolidine-2,4-dione

5-[3-[5-chloro-6-(trifluoromethyl)-1,3-dihydroisoindol-2-yl]-3-oxopropyl]-5-cyclopropyl-3-(methoxymethyl)imidazolidine-2,4-dione (PubChem CID 165399123) has the molecular formula C20H21ClF3N3O4 and a molecular weight of 459.85 g/mol. Its IUPAC name is 5-[3-[5-chloro-6-(trifluoromethyl)-1,3-dihydroisoindol-2-yl]-3-oxopropyl]-5-cyclopropyl-3-(methoxymethyl)imidazolidine-2,4-dione.

Molecular Properties

Compound Name5-[3-[5-chloro-6-(trifluoromethyl)-1,3-dihydroisoindol-2-yl]-3-oxopropyl]-5-cyclopropyl-3-(methoxymethyl)imidazolidine-2,4-dione
PubChem CID165399123
Molecular FormulaC20H21ClF3N3O4
Molecular Weight459.85 g/mol
Exact Mass459.12
IUPAC Name5-[3-[5-chloro-6-(trifluoromethyl)-1,3-dihydroisoindol-2-yl]-3-oxopropyl]-5-cyclopropyl-3-(methoxymethyl)imidazolidine-2,4-dione
SMILESCOCN1C(=O)NC(CCC(=O)N2Cc3cc(Cl)c(C(F)(F)F)cc3C2)(C2CC2)C1=O
InChIInChI=1S/C20H21ClF3N3O4/c1-31-10-27-17(29)19(13-2-3-13,25-18(27)30)5-4-16(28)26-8-11-6-14(20(22,23)24)15(21)7-12(11)9-26/h6-7,13H,2-5,8-10H2,1H3,(H,25,30)
InChIKeyUOMHWIKAVCIJBK-UHFFFAOYSA-N
XLogP3.29
TPSA78.95 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.85
LogP ≤ 53.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

US20240299360, Example 30-1
CID 156822866
US20240299360, Example 1
CID 156822884
US20240299360, Example 31-2
CID 156822890
US20240299360, Example 72
CID 156822921
US20240299360, Example 39
CID 156822936
US20240299360, Example 86-1
CID 156822988
US20240299360, Example 41
CID 156823008
US20240299360, Example 41-1
CID 156823051
US20240299360, Example 40
CID 156823160
US20240299360, Example 49-2
CID 156823189
US20240299360, Example 33
CID 156823205
US20240299360, Example 71-1
CID 156823206

Frequently Asked Questions

What is the IUPAC name of 5-[3-[5-chloro-6-(trifluoromethyl)-1,3-dihydroisoindol-2-yl]-3-oxopropyl]-5-cyclopropyl-3-(methoxymethyl)imidazolidine-2,4-dione?
The IUPAC name of 5-[3-[5-chloro-6-(trifluoromethyl)-1,3-dihydroisoindol-2-yl]-3-oxopropyl]-5-cyclopropyl-3-(methoxymethyl)imidazolidine-2,4-dione (CID 165399123) is 5-[3-[5-chloro-6-(trifluoromethyl)-1,3-dihydroisoindol-2-yl]-3-oxopropyl]-5-cyclopropyl-3-(methoxymethyl)imidazolidine-2,4-dione.
What is the SMILES notation for 5-[3-[5-chloro-6-(trifluoromethyl)-1,3-dihydroisoindol-2-yl]-3-oxopropyl]-5-cyclopropyl-3-(methoxymethyl)imidazolidine-2,4-dione?
The canonical SMILES for 5-[3-[5-chloro-6-(trifluoromethyl)-1,3-dihydroisoindol-2-yl]-3-oxopropyl]-5-cyclopropyl-3-(methoxymethyl)imidazolidine-2,4-dione is COCN1C(=O)NC(CCC(=O)N2Cc3cc(Cl)c(C(F)(F)F)cc3C2)(C2CC2)C1=O.
What is the InChIKey of 5-[3-[5-chloro-6-(trifluoromethyl)-1,3-dihydroisoindol-2-yl]-3-oxopropyl]-5-cyclopropyl-3-(methoxymethyl)imidazolidine-2,4-dione?
The InChIKey is UOMHWIKAVCIJBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21ClF3N3O4/c1-31-10-27-17(29)19(13-2-3-13,25-18(27)30)5-4-16(28)26-8-11-6-14(20(22,23)24)15(21)7-12(11)9-26/h6-7,13H,2-5,8-10H2,1H3,(H,25,30).
What are the key properties of 5-[3-[5-chloro-6-(trifluoromethyl)-1,3-dihydroisoindol-2-yl]-3-oxopropyl]-5-cyclopropyl-3-(methoxymethyl)imidazolidine-2,4-dione?
5-[3-[5-chloro-6-(trifluoromethyl)-1,3-dihydroisoindol-2-yl]-3-oxopropyl]-5-cyclopropyl-3-(methoxymethyl)imidazolidine-2,4-dione has a molecular weight of 459.85 g/mol, XLogP of 3.29, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-[5-chloro-6-(trifluoromethyl)-1,3-dihydroisoindol-2-yl]-3-oxopropyl]-5-cyclopropyl-3-(methoxymethyl)imidazolidine-2,4-dione is sourced from PubChem (CID 165399123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).