[(4S)-4-[3-[5-chloro-6-(trifluoromethyl)-1,3-dihydroisoindol-2-yl]-3-oxopropyl]-4-cyclopropyl-3-(3,3-dimethylbutan-2-yloxymethyl)-2,5-dioxoimidazolidin-1-yl]methyl 2,2-dimethylpropanoate

C31H41ClF3N3O6 — CID 165399105

About [(4S)-4-[3-[5-chloro-6-(trifluoromethyl)-1,3-dihydroisoindol-2-yl]-3-oxopropyl]-4-cyclopropyl-3-(3,3-dimethylbutan-2-yloxymethyl)-2,5-dioxoimidazolidin-1-yl]methyl 2,2-dimethylpropanoate

[(4S)-4-[3-[5-chloro-6-(trifluoromethyl)-1,3-dihydroisoindol-2-yl]-3-oxopropyl]-4-cyclopropyl-3-(3,3-dimethylbutan-2-yloxymethyl)-2,5-dioxoimidazolidin-1-yl]methyl 2,2-dimethylpropanoate (PubChem CID 165399105) has the molecular formula C31H41ClF3N3O6 and a molecular weight of 644.13 g/mol. Its IUPAC name is [(4S)-4-[3-[5-chloro-6-(trifluoromethyl)-1,3-dihydroisoindol-2-yl]-3-oxopropyl]-4-cyclopropyl-3-(3,3-dimethylbutan-2-yloxymethyl)-2,5-dioxoimidazolidin-1-yl]methyl 2,2-dimethylpropanoate.

Molecular Properties

• Compound Name: [(4S)-4-[3-[5-chloro-6-(trifluoromethyl)-1,3-dihydroisoindol-2-yl]-3-oxopropyl]-4-cyclopropyl-3-(3,3-dimethylbutan-2-yloxymethyl)-2,5-dioxoimidazolidin-1-yl]methyl 2,2-dimethylpropanoate
• PubChem CID: 165399105
• Molecular Formula: C31H41ClF3N3O6
• Molecular Weight: 644.13 g/mol
• Exact Mass: 643.26
• IUPAC Name: [(4S)-4-[3-[5-chloro-6-(trifluoromethyl)-1,3-dihydroisoindol-2-yl]-3-oxopropyl]-4-cyclopropyl-3-(3,3-dimethylbutan-2-yloxymethyl)-2,5-dioxoimidazolidin-1-yl]methyl 2,2-dimethylpropanoate
• SMILES: CC(OCN1C(=O)N(COC(=O)C(C)(C)C)C(=O)[C@]1(CCC(=O)N1Cc2cc(Cl)c(C(F)(F)F)cc2C1)C1CC1)C(C)(C)C
• InChI: InChI=1S/C31H41ClF3N3O6/c1-18(28(2,3)4)43-17-38-27(42)37(16-44-26(41)29(5,6)7)25(40)30(38,21-8-9-21)11-10-24(39)36-14-19-12-22(31(33,34)35)23(32)13-20(19)15-36/h12-13,18,21H,8-11,14-17H2,1-7H3/t18?,30-/m0/s1
• InChIKey: NNSGQAQYJRRCNX-PFPQFLAMSA-N
• XLogP: 6.35
• TPSA: 96.46 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	644.13
LogP ≤ 5	6.35
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(4S)-4-[3-[5-chloro-6-(trifluoromethyl)-1,3-dihydroisoindol-2-yl]-3-oxopropyl]-4-cyclopropyl-3-(3,3-dimethylbutan-2-yloxymethyl)-2,5-dioxoimidazolidin-1-yl]methyl 2,2-dimethylpropanoate?

The IUPAC name of [(4S)-4-[3-[5-chloro-6-(trifluoromethyl)-1,3-dihydroisoindol-2-yl]-3-oxopropyl]-4-cyclopropyl-3-(3,3-dimethylbutan-2-yloxymethyl)-2,5-dioxoimidazolidin-1-yl]methyl 2,2-dimethylpropanoate (CID 165399105) is [(4S)-4-[3-[5-chloro-6-(trifluoromethyl)-1,3-dihydroisoindol-2-yl]-3-oxopropyl]-4-cyclopropyl-3-(3,3-dimethylbutan-2-yloxymethyl)-2,5-dioxoimidazolidin-1-yl]methyl 2,2-dimethylpropanoate.

What is the SMILES notation for [(4S)-4-[3-[5-chloro-6-(trifluoromethyl)-1,3-dihydroisoindol-2-yl]-3-oxopropyl]-4-cyclopropyl-3-(3,3-dimethylbutan-2-yloxymethyl)-2,5-dioxoimidazolidin-1-yl]methyl 2,2-dimethylpropanoate?

The canonical SMILES for [(4S)-4-[3-[5-chloro-6-(trifluoromethyl)-1,3-dihydroisoindol-2-yl]-3-oxopropyl]-4-cyclopropyl-3-(3,3-dimethylbutan-2-yloxymethyl)-2,5-dioxoimidazolidin-1-yl]methyl 2,2-dimethylpropanoate is CC(OCN1C(=O)N(COC(=O)C(C)(C)C)C(=O)[C@]1(CCC(=O)N1Cc2cc(Cl)c(C(F)(F)F)cc2C1)C1CC1)C(C)(C)C.

What is the InChIKey of [(4S)-4-[3-[5-chloro-6-(trifluoromethyl)-1,3-dihydroisoindol-2-yl]-3-oxopropyl]-4-cyclopropyl-3-(3,3-dimethylbutan-2-yloxymethyl)-2,5-dioxoimidazolidin-1-yl]methyl 2,2-dimethylpropanoate?

The InChIKey is NNSGQAQYJRRCNX-PFPQFLAMSA-N. The full InChI is InChI=1S/C31H41ClF3N3O6/c1-18(28(2,3)4)43-17-38-27(42)37(16-44-26(41)29(5,6)7)25(40)30(38,21-8-9-21)11-10-24(39)36-14-19-12-22(31(33,34)35)23(32)13-20(19)15-36/h12-13,18,21H,8-11,14-17H2,1-7H3/t18?,30-/m0/s1.

What are the key properties of [(4S)-4-[3-[5-chloro-6-(trifluoromethyl)-1,3-dihydroisoindol-2-yl]-3-oxopropyl]-4-cyclopropyl-3-(3,3-dimethylbutan-2-yloxymethyl)-2,5-dioxoimidazolidin-1-yl]methyl 2,2-dimethylpropanoate?

[(4S)-4-[3-[5-chloro-6-(trifluoromethyl)-1,3-dihydroisoindol-2-yl]-3-oxopropyl]-4-cyclopropyl-3-(3,3-dimethylbutan-2-yloxymethyl)-2,5-dioxoimidazolidin-1-yl]methyl 2,2-dimethylpropanoate has a molecular weight of 644.13 g/mol, XLogP of 6.35, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [(4S)-4-[3-[5-chloro-6-(trifluoromethyl)-1,3-dihydroisoindol-2-yl]-3-oxopropyl]-4-cyclopropyl-3-(3,3-dimethylbutan-2-yloxymethyl)-2,5-dioxoimidazolidin-1-yl]methyl 2,2-dimethylpropanoate is sourced from PubChem (CID 165399105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).