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

C28H30F4N2O3S — CID 44527268

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

4-(2-fluorophenyl)-N-[[1-[(4-propan-2-ylphenyl)methyl]pyrrolidin-3-yl]methyl]thiophene-2-carboxamide;2,2,2-trifluoroacetic acid (PubChem CID 44527268) has the molecular formula C28H30F4N2O3S and a molecular weight of 550.62 g/mol. Its IUPAC name is 4-(2-fluorophenyl)-N-[[1-[(4-propan-2-ylphenyl)methyl]pyrrolidin-3-yl]methyl]thiophene-2-carboxamide;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: 4-(2-fluorophenyl)-N-[[1-[(4-propan-2-ylphenyl)methyl]pyrrolidin-3-yl]methyl]thiophene-2-carboxamide;2,2,2-trifluoroacetic acid
• PubChem CID: 44527268
• Molecular Formula: C28H30F4N2O3S
• Molecular Weight: 550.62 g/mol
• Exact Mass: 550.19
• IUPAC Name: 4-(2-fluorophenyl)-N-[[1-[(4-propan-2-ylphenyl)methyl]pyrrolidin-3-yl]methyl]thiophene-2-carboxamide;2,2,2-trifluoroacetic acid
• SMILES: CC(C)c1ccc(CN2CCC(CNC(=O)c3cc(-c4ccccc4F)cs3)C2)cc1.O=C(O)C(F)(F)F
• InChI: InChI=1S/C26H29FN2OS.C2HF3O2/c1-18(2)21-9-7-19(8-10-21)15-29-12-11-20(16-29)14-28-26(30)25-13-22(17-31-25)23-5-3-4-6-24(23)27;3-2(4,5)1(6)7/h3-10,13,17-18,20H,11-12,14-16H2,1-2H3,(H,28,30);(H,6,7)
• InChIKey: COBUNVCJNYGNMM-UHFFFAOYSA-N
• XLogP: 6.56
• TPSA: 69.64 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	550.62
LogP ≤ 5	6.56
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

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

The IUPAC name of 4-(2-fluorophenyl)-N-[[1-[(4-propan-2-ylphenyl)methyl]pyrrolidin-3-yl]methyl]thiophene-2-carboxamide;2,2,2-trifluoroacetic acid (CID 44527268) is 4-(2-fluorophenyl)-N-[[1-[(4-propan-2-ylphenyl)methyl]pyrrolidin-3-yl]methyl]thiophene-2-carboxamide;2,2,2-trifluoroacetic acid.

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

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

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

The InChIKey is COBUNVCJNYGNMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29FN2OS.C2HF3O2/c1-18(2)21-9-7-19(8-10-21)15-29-12-11-20(16-29)14-28-26(30)25-13-22(17-31-25)23-5-3-4-6-24(23)27;3-2(4,5)1(6)7/h3-10,13,17-18,20H,11-12,14-16H2,1-2H3,(H,28,30);(H,6,7).

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

4-(2-fluorophenyl)-N-[[1-[(4-propan-2-ylphenyl)methyl]pyrrolidin-3-yl]methyl]thiophene-2-carboxamide;2,2,2-trifluoroacetic acid has a molecular weight of 550.62 g/mol, XLogP of 6.56, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(2-fluorophenyl)-N-[[1-[(4-propan-2-ylphenyl)methyl]pyrrolidin-3-yl]methyl]thiophene-2-carboxamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 44527268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).