N-[4-[3-(2-methylpyrrolidin-1-yl)pyrrolidin-1-yl]phenyl]-1,3-dihydroisoindole-2-carboxamide;2,2,2-trifluoroacetic acid

C26H31F3N4O3 — CID 67136858

About N-[4-[3-(2-methylpyrrolidin-1-yl)pyrrolidin-1-yl]phenyl]-1,3-dihydroisoindole-2-carboxamide;2,2,2-trifluoroacetic acid

N-[4-[3-(2-methylpyrrolidin-1-yl)pyrrolidin-1-yl]phenyl]-1,3-dihydroisoindole-2-carboxamide;2,2,2-trifluoroacetic acid (PubChem CID 67136858) has the molecular formula C26H31F3N4O3 and a molecular weight of 504.55 g/mol. Its IUPAC name is N-[4-[3-(2-methylpyrrolidin-1-yl)pyrrolidin-1-yl]phenyl]-1,3-dihydroisoindole-2-carboxamide;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: N-[4-[3-(2-methylpyrrolidin-1-yl)pyrrolidin-1-yl]phenyl]-1,3-dihydroisoindole-2-carboxamide;2,2,2-trifluoroacetic acid
• PubChem CID: 67136858
• Molecular Formula: C26H31F3N4O3
• Molecular Weight: 504.55 g/mol
• Exact Mass: 504.23
• IUPAC Name: N-[4-[3-(2-methylpyrrolidin-1-yl)pyrrolidin-1-yl]phenyl]-1,3-dihydroisoindole-2-carboxamide;2,2,2-trifluoroacetic acid
• SMILES: CC1CCCN1C1CCN(c2ccc(NC(=O)N3Cc4ccccc4C3)cc2)C1.O=C(O)C(F)(F)F
• InChI: InChI=1S/C24H30N4O.C2HF3O2/c1-18-5-4-13-28(18)23-12-14-26(17-23)22-10-8-21(9-11-22)25-24(29)27-15-19-6-2-3-7-20(19)16-27;3-2(4,5)1(6)7/h2-3,6-11,18,23H,4-5,12-17H2,1H3,(H,25,29);(H,6,7)
• InChIKey: YPZQUNIPWZGMQL-UHFFFAOYSA-N
• XLogP: 4.93
• TPSA: 76.12 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	504.55
LogP ≤ 5	4.93
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[4-[3-(2-methylpyrrolidin-1-yl)pyrrolidin-1-yl]phenyl]-1,3-dihydroisoindole-2-carboxamide;2,2,2-trifluoroacetic acid?

The IUPAC name of N-[4-[3-(2-methylpyrrolidin-1-yl)pyrrolidin-1-yl]phenyl]-1,3-dihydroisoindole-2-carboxamide;2,2,2-trifluoroacetic acid (CID 67136858) is N-[4-[3-(2-methylpyrrolidin-1-yl)pyrrolidin-1-yl]phenyl]-1,3-dihydroisoindole-2-carboxamide;2,2,2-trifluoroacetic acid.

What is the SMILES notation for N-[4-[3-(2-methylpyrrolidin-1-yl)pyrrolidin-1-yl]phenyl]-1,3-dihydroisoindole-2-carboxamide;2,2,2-trifluoroacetic acid?

The canonical SMILES for N-[4-[3-(2-methylpyrrolidin-1-yl)pyrrolidin-1-yl]phenyl]-1,3-dihydroisoindole-2-carboxamide;2,2,2-trifluoroacetic acid is CC1CCCN1C1CCN(c2ccc(NC(=O)N3Cc4ccccc4C3)cc2)C1.O=C(O)C(F)(F)F.

What is the InChIKey of N-[4-[3-(2-methylpyrrolidin-1-yl)pyrrolidin-1-yl]phenyl]-1,3-dihydroisoindole-2-carboxamide;2,2,2-trifluoroacetic acid?

The InChIKey is YPZQUNIPWZGMQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30N4O.C2HF3O2/c1-18-5-4-13-28(18)23-12-14-26(17-23)22-10-8-21(9-11-22)25-24(29)27-15-19-6-2-3-7-20(19)16-27;3-2(4,5)1(6)7/h2-3,6-11,18,23H,4-5,12-17H2,1H3,(H,25,29);(H,6,7).

What are the key properties of N-[4-[3-(2-methylpyrrolidin-1-yl)pyrrolidin-1-yl]phenyl]-1,3-dihydroisoindole-2-carboxamide;2,2,2-trifluoroacetic acid?

N-[4-[3-(2-methylpyrrolidin-1-yl)pyrrolidin-1-yl]phenyl]-1,3-dihydroisoindole-2-carboxamide;2,2,2-trifluoroacetic acid has a molecular weight of 504.55 g/mol, XLogP of 4.93, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[3-(2-methylpyrrolidin-1-yl)pyrrolidin-1-yl]phenyl]-1,3-dihydroisoindole-2-carboxamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 67136858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).