(5S)-5-cyclopropyl-5-[3-oxo-2-(phenylmethoxymethyl)-3-[5-(trifluoromethyl)-1,3-dihydroisoindol-2-yl]propyl]imidazolidine-2,4-dione

C26H26F3N3O4 — CID 166705287

About (5S)-5-cyclopropyl-5-[3-oxo-2-(phenylmethoxymethyl)-3-[5-(trifluoromethyl)-1,3-dihydroisoindol-2-yl]propyl]imidazolidine-2,4-dione

(5S)-5-cyclopropyl-5-[3-oxo-2-(phenylmethoxymethyl)-3-[5-(trifluoromethyl)-1,3-dihydroisoindol-2-yl]propyl]imidazolidine-2,4-dione (PubChem CID 166705287) has the molecular formula C26H26F3N3O4 and a molecular weight of 501.51 g/mol. Its IUPAC name is (5S)-5-cyclopropyl-5-[3-oxo-2-(phenylmethoxymethyl)-3-[5-(trifluoromethyl)-1,3-dihydroisoindol-2-yl]propyl]imidazolidine-2,4-dione.

Molecular Properties

• Compound Name: (5S)-5-cyclopropyl-5-[3-oxo-2-(phenylmethoxymethyl)-3-[5-(trifluoromethyl)-1,3-dihydroisoindol-2-yl]propyl]imidazolidine-2,4-dione
• PubChem CID: 166705287
• Molecular Formula: C26H26F3N3O4
• Molecular Weight: 501.51 g/mol
• Exact Mass: 501.19
• IUPAC Name: (5S)-5-cyclopropyl-5-[3-oxo-2-(phenylmethoxymethyl)-3-[5-(trifluoromethyl)-1,3-dihydroisoindol-2-yl]propyl]imidazolidine-2,4-dione
• SMILES: O=C1NC(=O)[C@](CC(COCc2ccccc2)C(=O)N2Cc3ccc(C(F)(F)F)cc3C2)(C2CC2)N1
• InChI: InChI=1S/C26H26F3N3O4/c27-26(28,29)21-7-6-17-12-32(13-18(17)10-21)22(33)19(15-36-14-16-4-2-1-3-5-16)11-25(20-8-9-20)23(34)30-24(35)31-25/h1-7,10,19-20H,8-9,11-15H2,(H2,30,31,34,35)/t19?,25-/m0/s1
• InChIKey: OACIIQIUQKQGAD-BIAFCPFJSA-N
• XLogP: 3.76
• TPSA: 87.74 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	501.51
LogP ≤ 5	3.76
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (5S)-5-cyclopropyl-5-[3-oxo-2-(phenylmethoxymethyl)-3-[5-(trifluoromethyl)-1,3-dihydroisoindol-2-yl]propyl]imidazolidine-2,4-dione?

The IUPAC name of (5S)-5-cyclopropyl-5-[3-oxo-2-(phenylmethoxymethyl)-3-[5-(trifluoromethyl)-1,3-dihydroisoindol-2-yl]propyl]imidazolidine-2,4-dione (CID 166705287) is (5S)-5-cyclopropyl-5-[3-oxo-2-(phenylmethoxymethyl)-3-[5-(trifluoromethyl)-1,3-dihydroisoindol-2-yl]propyl]imidazolidine-2,4-dione.

What is the SMILES notation for (5S)-5-cyclopropyl-5-[3-oxo-2-(phenylmethoxymethyl)-3-[5-(trifluoromethyl)-1,3-dihydroisoindol-2-yl]propyl]imidazolidine-2,4-dione?

The canonical SMILES for (5S)-5-cyclopropyl-5-[3-oxo-2-(phenylmethoxymethyl)-3-[5-(trifluoromethyl)-1,3-dihydroisoindol-2-yl]propyl]imidazolidine-2,4-dione is O=C1NC(=O)[C@](CC(COCc2ccccc2)C(=O)N2Cc3ccc(C(F)(F)F)cc3C2)(C2CC2)N1.

What is the InChIKey of (5S)-5-cyclopropyl-5-[3-oxo-2-(phenylmethoxymethyl)-3-[5-(trifluoromethyl)-1,3-dihydroisoindol-2-yl]propyl]imidazolidine-2,4-dione?

The InChIKey is OACIIQIUQKQGAD-BIAFCPFJSA-N. The full InChI is InChI=1S/C26H26F3N3O4/c27-26(28,29)21-7-6-17-12-32(13-18(17)10-21)22(33)19(15-36-14-16-4-2-1-3-5-16)11-25(20-8-9-20)23(34)30-24(35)31-25/h1-7,10,19-20H,8-9,11-15H2,(H2,30,31,34,35)/t19?,25-/m0/s1.

What are the key properties of (5S)-5-cyclopropyl-5-[3-oxo-2-(phenylmethoxymethyl)-3-[5-(trifluoromethyl)-1,3-dihydroisoindol-2-yl]propyl]imidazolidine-2,4-dione?

(5S)-5-cyclopropyl-5-[3-oxo-2-(phenylmethoxymethyl)-3-[5-(trifluoromethyl)-1,3-dihydroisoindol-2-yl]propyl]imidazolidine-2,4-dione has a molecular weight of 501.51 g/mol, XLogP of 3.76, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (5S)-5-cyclopropyl-5-[3-oxo-2-(phenylmethoxymethyl)-3-[5-(trifluoromethyl)-1,3-dihydroisoindol-2-yl]propyl]imidazolidine-2,4-dione is sourced from PubChem (CID 166705287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).