N-[[1-[[4-(dimethylamino)phenyl]methyl]pyrrolidin-3-yl]methyl]-4-(2-fluorophenyl)thiophene-2-carboxamide;2,2,2-trifluoroacetic acid

C27H29F4N3O3S — CID 44527302

About N-[[1-[[4-(dimethylamino)phenyl]methyl]pyrrolidin-3-yl]methyl]-4-(2-fluorophenyl)thiophene-2-carboxamide;2,2,2-trifluoroacetic acid

N-[[1-[[4-(dimethylamino)phenyl]methyl]pyrrolidin-3-yl]methyl]-4-(2-fluorophenyl)thiophene-2-carboxamide;2,2,2-trifluoroacetic acid (PubChem CID 44527302) has the molecular formula C27H29F4N3O3S and a molecular weight of 551.61 g/mol. Its IUPAC name is N-[[1-[[4-(dimethylamino)phenyl]methyl]pyrrolidin-3-yl]methyl]-4-(2-fluorophenyl)thiophene-2-carboxamide;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: N-[[1-[[4-(dimethylamino)phenyl]methyl]pyrrolidin-3-yl]methyl]-4-(2-fluorophenyl)thiophene-2-carboxamide;2,2,2-trifluoroacetic acid
• PubChem CID: 44527302
• Molecular Formula: C27H29F4N3O3S
• Molecular Weight: 551.61 g/mol
• Exact Mass: 551.19
• IUPAC Name: N-[[1-[[4-(dimethylamino)phenyl]methyl]pyrrolidin-3-yl]methyl]-4-(2-fluorophenyl)thiophene-2-carboxamide;2,2,2-trifluoroacetic acid
• SMILES: CN(C)c1ccc(CN2CCC(CNC(=O)c3cc(-c4ccccc4F)cs3)C2)cc1.O=C(O)C(F)(F)F
• InChI: InChI=1S/C25H28FN3OS.C2HF3O2/c1-28(2)21-9-7-18(8-10-21)15-29-12-11-19(16-29)14-27-25(30)24-13-20(17-31-24)22-5-3-4-6-23(22)26;3-2(4,5)1(6)7/h3-10,13,17,19H,11-12,14-16H2,1-2H3,(H,27,30);(H,6,7)
• InChIKey: FNMKRGSAQFBBNY-UHFFFAOYSA-N
• XLogP: 5.51
• TPSA: 72.88 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	551.61
LogP ≤ 5	5.51
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}, {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of N-[[1-[[4-(dimethylamino)phenyl]methyl]pyrrolidin-3-yl]methyl]-4-(2-fluorophenyl)thiophene-2-carboxamide;2,2,2-trifluoroacetic acid (CID 44527302) is N-[[1-[[4-(dimethylamino)phenyl]methyl]pyrrolidin-3-yl]methyl]-4-(2-fluorophenyl)thiophene-2-carboxamide;2,2,2-trifluoroacetic acid.

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

The canonical SMILES for N-[[1-[[4-(dimethylamino)phenyl]methyl]pyrrolidin-3-yl]methyl]-4-(2-fluorophenyl)thiophene-2-carboxamide;2,2,2-trifluoroacetic acid is CN(C)c1ccc(CN2CCC(CNC(=O)c3cc(-c4ccccc4F)cs3)C2)cc1.O=C(O)C(F)(F)F.

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

The InChIKey is FNMKRGSAQFBBNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28FN3OS.C2HF3O2/c1-28(2)21-9-7-18(8-10-21)15-29-12-11-19(16-29)14-27-25(30)24-13-20(17-31-24)22-5-3-4-6-23(22)26;3-2(4,5)1(6)7/h3-10,13,17,19H,11-12,14-16H2,1-2H3,(H,27,30);(H,6,7).

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

N-[[1-[[4-(dimethylamino)phenyl]methyl]pyrrolidin-3-yl]methyl]-4-(2-fluorophenyl)thiophene-2-carboxamide;2,2,2-trifluoroacetic acid has a molecular weight of 551.61 g/mol, XLogP of 5.51, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[1-[[4-(dimethylamino)phenyl]methyl]pyrrolidin-3-yl]methyl]-4-(2-fluorophenyl)thiophene-2-carboxamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 44527302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).