2-[3-(2-fluoropropan-2-yl)phenyl]-6-[[methyl-[2-(1-prop-2-enoylpyrrolidin-3-yl)ethyl]amino]methyl]-4-(trifluoromethyl)-3H-isoindol-1-one

C29H33F4N3O2 — CID 178119718

About 2-[3-(2-fluoropropan-2-yl)phenyl]-6-[[methyl-[2-(1-prop-2-enoylpyrrolidin-3-yl)ethyl]amino]methyl]-4-(trifluoromethyl)-3H-isoindol-1-one

2-[3-(2-fluoropropan-2-yl)phenyl]-6-[[methyl-[2-(1-prop-2-enoylpyrrolidin-3-yl)ethyl]amino]methyl]-4-(trifluoromethyl)-3H-isoindol-1-one (PubChem CID 178119718) has the molecular formula C29H33F4N3O2 and a molecular weight of 531.59 g/mol. Its IUPAC name is 2-[3-(2-fluoropropan-2-yl)phenyl]-6-[[methyl-[2-(1-prop-2-enoylpyrrolidin-3-yl)ethyl]amino]methyl]-4-(trifluoromethyl)-3H-isoindol-1-one.

Molecular Properties

• Compound Name: 2-[3-(2-fluoropropan-2-yl)phenyl]-6-[[methyl-[2-(1-prop-2-enoylpyrrolidin-3-yl)ethyl]amino]methyl]-4-(trifluoromethyl)-3H-isoindol-1-one
• PubChem CID: 178119718
• Molecular Formula: C29H33F4N3O2
• Molecular Weight: 531.59 g/mol
• Exact Mass: 531.25
• IUPAC Name: 2-[3-(2-fluoropropan-2-yl)phenyl]-6-[[methyl-[2-(1-prop-2-enoylpyrrolidin-3-yl)ethyl]amino]methyl]-4-(trifluoromethyl)-3H-isoindol-1-one
• SMILES: C=CC(=O)N1CCC(CCN(C)Cc2cc3c(c(C(F)(F)F)c2)CN(c2cccc(C(C)(C)F)c2)C3=O)C1
• InChI: InChI=1S/C29H33F4N3O2/c1-5-26(37)35-12-10-19(17-35)9-11-34(4)16-20-13-23-24(25(14-20)29(31,32)33)18-36(27(23)38)22-8-6-7-21(15-22)28(2,3)30/h5-8,13-15,19H,1,9-12,16-18H2,2-4H3
• InChIKey: AROZAEKVRQXRRA-UHFFFAOYSA-N
• XLogP: 5.93
• TPSA: 43.86 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	531.59
LogP ≤ 5	5.93
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[3-(2-fluoropropan-2-yl)phenyl]-6-[[methyl-[2-(1-prop-2-enoylpyrrolidin-3-yl)ethyl]amino]methyl]-4-(trifluoromethyl)-3H-isoindol-1-one?

The IUPAC name of 2-[3-(2-fluoropropan-2-yl)phenyl]-6-[[methyl-[2-(1-prop-2-enoylpyrrolidin-3-yl)ethyl]amino]methyl]-4-(trifluoromethyl)-3H-isoindol-1-one (CID 178119718) is 2-[3-(2-fluoropropan-2-yl)phenyl]-6-[[methyl-[2-(1-prop-2-enoylpyrrolidin-3-yl)ethyl]amino]methyl]-4-(trifluoromethyl)-3H-isoindol-1-one.

What is the SMILES notation for 2-[3-(2-fluoropropan-2-yl)phenyl]-6-[[methyl-[2-(1-prop-2-enoylpyrrolidin-3-yl)ethyl]amino]methyl]-4-(trifluoromethyl)-3H-isoindol-1-one?

The canonical SMILES for 2-[3-(2-fluoropropan-2-yl)phenyl]-6-[[methyl-[2-(1-prop-2-enoylpyrrolidin-3-yl)ethyl]amino]methyl]-4-(trifluoromethyl)-3H-isoindol-1-one is C=CC(=O)N1CCC(CCN(C)Cc2cc3c(c(C(F)(F)F)c2)CN(c2cccc(C(C)(C)F)c2)C3=O)C1.

What is the InChIKey of 2-[3-(2-fluoropropan-2-yl)phenyl]-6-[[methyl-[2-(1-prop-2-enoylpyrrolidin-3-yl)ethyl]amino]methyl]-4-(trifluoromethyl)-3H-isoindol-1-one?

The InChIKey is AROZAEKVRQXRRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33F4N3O2/c1-5-26(37)35-12-10-19(17-35)9-11-34(4)16-20-13-23-24(25(14-20)29(31,32)33)18-36(27(23)38)22-8-6-7-21(15-22)28(2,3)30/h5-8,13-15,19H,1,9-12,16-18H2,2-4H3.

What are the key properties of 2-[3-(2-fluoropropan-2-yl)phenyl]-6-[[methyl-[2-(1-prop-2-enoylpyrrolidin-3-yl)ethyl]amino]methyl]-4-(trifluoromethyl)-3H-isoindol-1-one?

2-[3-(2-fluoropropan-2-yl)phenyl]-6-[[methyl-[2-(1-prop-2-enoylpyrrolidin-3-yl)ethyl]amino]methyl]-4-(trifluoromethyl)-3H-isoindol-1-one has a molecular weight of 531.59 g/mol, XLogP of 5.93, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-(2-fluoropropan-2-yl)phenyl]-6-[[methyl-[2-(1-prop-2-enoylpyrrolidin-3-yl)ethyl]amino]methyl]-4-(trifluoromethyl)-3H-isoindol-1-one is sourced from PubChem (CID 178119718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).