5-[3-[5-chloro-6-(trifluoromethyl)-1,3-dihydroisoindol-2-yl]-3-oxo-2-(phenylmethoxymethyl)propyl]-5-cyclopropylimidazolidine-2,4-dione

C26H25ClF3N3O4 — CID 156823134

IUPAC5-[3-[5-chloro-6-(trifluoromethyl)-1,3-dihydroisoindol-2-yl]-3-oxo-2-(phenylmethoxymethyl)propyl]-5-cyclopropylimidazolidine-2,4-dione
SMILESO=C1NC(=O)C(CC(COCc2ccccc2)C(=O)N2Cc3cc(Cl)c(C(F)(F)F)cc3C2)(C2CC2)N1
InChIInChI=1S/C26H25ClF3N3O4/c27-21-9-17-12-33(11-16(17)8-20(21)26(28,29)30)22(34)18(14-37-13-15-4-2-1-3-5-15)10-25(19-6-7-19)23(35)31-24(36)32-25/h1-5,8-9,18-19H,6-7,10-14H2,(H2,31,32,35,36)
InChIKeyLQWPZMLLNHFANO-UHFFFAOYSA-N
MW535.95 g/mol
LogP4.41
Rot. Bonds8

About 5-[3-[5-chloro-6-(trifluoromethyl)-1,3-dihydroisoindol-2-yl]-3-oxo-2-(phenylmethoxymethyl)propyl]-5-cyclopropylimidazolidine-2,4-dione

5-[3-[5-chloro-6-(trifluoromethyl)-1,3-dihydroisoindol-2-yl]-3-oxo-2-(phenylmethoxymethyl)propyl]-5-cyclopropylimidazolidine-2,4-dione (PubChem CID 156823134) has the molecular formula C26H25ClF3N3O4 and a molecular weight of 535.95 g/mol. Its IUPAC name is 5-[3-[5-chloro-6-(trifluoromethyl)-1,3-dihydroisoindol-2-yl]-3-oxo-2-(phenylmethoxymethyl)propyl]-5-cyclopropylimidazolidine-2,4-dione.

Molecular Properties

Compound Name5-[3-[5-chloro-6-(trifluoromethyl)-1,3-dihydroisoindol-2-yl]-3-oxo-2-(phenylmethoxymethyl)propyl]-5-cyclopropylimidazolidine-2,4-dione
PubChem CID156823134
Molecular FormulaC26H25ClF3N3O4
Molecular Weight535.95 g/mol
Exact Mass535.15
IUPAC Name5-[3-[5-chloro-6-(trifluoromethyl)-1,3-dihydroisoindol-2-yl]-3-oxo-2-(phenylmethoxymethyl)propyl]-5-cyclopropylimidazolidine-2,4-dione
SMILESO=C1NC(=O)C(CC(COCc2ccccc2)C(=O)N2Cc3cc(Cl)c(C(F)(F)F)cc3C2)(C2CC2)N1
InChIInChI=1S/C26H25ClF3N3O4/c27-21-9-17-12-33(11-16(17)8-20(21)26(28,29)30)22(34)18(14-37-13-15-4-2-1-3-5-15)10-25(19-6-7-19)23(35)31-24(36)32-25/h1-5,8-9,18-19H,6-7,10-14H2,(H2,31,32,35,36)
InChIKeyLQWPZMLLNHFANO-UHFFFAOYSA-N
XLogP4.41
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500535.95
LogP ≤ 54.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[3-[5-chloro-6-(trifluoromethyl)-1,3-dihydroisoindol-2-yl]-3-oxo-2-(phenylmethoxymethyl)propyl]-5-cyclopropylimidazolidine-2,4-dione?
The IUPAC name of 5-[3-[5-chloro-6-(trifluoromethyl)-1,3-dihydroisoindol-2-yl]-3-oxo-2-(phenylmethoxymethyl)propyl]-5-cyclopropylimidazolidine-2,4-dione (CID 156823134) is 5-[3-[5-chloro-6-(trifluoromethyl)-1,3-dihydroisoindol-2-yl]-3-oxo-2-(phenylmethoxymethyl)propyl]-5-cyclopropylimidazolidine-2,4-dione.
What is the SMILES notation for 5-[3-[5-chloro-6-(trifluoromethyl)-1,3-dihydroisoindol-2-yl]-3-oxo-2-(phenylmethoxymethyl)propyl]-5-cyclopropylimidazolidine-2,4-dione?
The canonical SMILES for 5-[3-[5-chloro-6-(trifluoromethyl)-1,3-dihydroisoindol-2-yl]-3-oxo-2-(phenylmethoxymethyl)propyl]-5-cyclopropylimidazolidine-2,4-dione is O=C1NC(=O)C(CC(COCc2ccccc2)C(=O)N2Cc3cc(Cl)c(C(F)(F)F)cc3C2)(C2CC2)N1.
What is the InChIKey of 5-[3-[5-chloro-6-(trifluoromethyl)-1,3-dihydroisoindol-2-yl]-3-oxo-2-(phenylmethoxymethyl)propyl]-5-cyclopropylimidazolidine-2,4-dione?
The InChIKey is LQWPZMLLNHFANO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25ClF3N3O4/c27-21-9-17-12-33(11-16(17)8-20(21)26(28,29)30)22(34)18(14-37-13-15-4-2-1-3-5-15)10-25(19-6-7-19)23(35)31-24(36)32-25/h1-5,8-9,18-19H,6-7,10-14H2,(H2,31,32,35,36).
What are the key properties of 5-[3-[5-chloro-6-(trifluoromethyl)-1,3-dihydroisoindol-2-yl]-3-oxo-2-(phenylmethoxymethyl)propyl]-5-cyclopropylimidazolidine-2,4-dione?
5-[3-[5-chloro-6-(trifluoromethyl)-1,3-dihydroisoindol-2-yl]-3-oxo-2-(phenylmethoxymethyl)propyl]-5-cyclopropylimidazolidine-2,4-dione has a molecular weight of 535.95 g/mol, XLogP of 4.41, 8 rotatable bonds, 2 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-oxo-2-(phenylmethoxymethyl)propyl]-5-cyclopropylimidazolidine-2,4-dione is sourced from PubChem (CID 156823134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).