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

C26H23F7N2O3S — CID 44527359

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

N-[[1-[(4-fluorophenyl)methyl]pyrrolidin-3-yl]methyl]-4-[3-(trifluoromethyl)phenyl]thiophene-2-carboxamide;2,2,2-trifluoroacetic acid (PubChem CID 44527359) has the molecular formula C26H23F7N2O3S and a molecular weight of 576.53 g/mol. Its IUPAC name is N-[[1-[(4-fluorophenyl)methyl]pyrrolidin-3-yl]methyl]-4-[3-(trifluoromethyl)phenyl]thiophene-2-carboxamide;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: N-[[1-[(4-fluorophenyl)methyl]pyrrolidin-3-yl]methyl]-4-[3-(trifluoromethyl)phenyl]thiophene-2-carboxamide;2,2,2-trifluoroacetic acid
• PubChem CID: 44527359
• Molecular Formula: C26H23F7N2O3S
• Molecular Weight: 576.53 g/mol
• Exact Mass: 576.13
• IUPAC Name: N-[[1-[(4-fluorophenyl)methyl]pyrrolidin-3-yl]methyl]-4-[3-(trifluoromethyl)phenyl]thiophene-2-carboxamide;2,2,2-trifluoroacetic acid
• SMILES: O=C(NCC1CCN(Cc2ccc(F)cc2)C1)c1cc(-c2cccc(C(F)(F)F)c2)cs1.O=C(O)C(F)(F)F
• InChI: InChI=1S/C24H22F4N2OS.C2HF3O2/c25-21-6-4-16(5-7-21)13-30-9-8-17(14-30)12-29-23(31)22-11-19(15-32-22)18-2-1-3-20(10-18)24(26,27)28;3-2(4,5)1(6)7/h1-7,10-11,15,17H,8-9,12-14H2,(H,29,31);(H,6,7)
• InChIKey: YVQWGGXSIZQQRO-UHFFFAOYSA-N
• XLogP: 6.46
• TPSA: 69.64 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	576.53
LogP ≤ 5	6.46
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

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

The IUPAC name of N-[[1-[(4-fluorophenyl)methyl]pyrrolidin-3-yl]methyl]-4-[3-(trifluoromethyl)phenyl]thiophene-2-carboxamide;2,2,2-trifluoroacetic acid (CID 44527359) is N-[[1-[(4-fluorophenyl)methyl]pyrrolidin-3-yl]methyl]-4-[3-(trifluoromethyl)phenyl]thiophene-2-carboxamide;2,2,2-trifluoroacetic acid.

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

The canonical SMILES for N-[[1-[(4-fluorophenyl)methyl]pyrrolidin-3-yl]methyl]-4-[3-(trifluoromethyl)phenyl]thiophene-2-carboxamide;2,2,2-trifluoroacetic acid is O=C(NCC1CCN(Cc2ccc(F)cc2)C1)c1cc(-c2cccc(C(F)(F)F)c2)cs1.O=C(O)C(F)(F)F.

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

The InChIKey is YVQWGGXSIZQQRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22F4N2OS.C2HF3O2/c25-21-6-4-16(5-7-21)13-30-9-8-17(14-30)12-29-23(31)22-11-19(15-32-22)18-2-1-3-20(10-18)24(26,27)28;3-2(4,5)1(6)7/h1-7,10-11,15,17H,8-9,12-14H2,(H,29,31);(H,6,7).

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

N-[[1-[(4-fluorophenyl)methyl]pyrrolidin-3-yl]methyl]-4-[3-(trifluoromethyl)phenyl]thiophene-2-carboxamide;2,2,2-trifluoroacetic acid has a molecular weight of 576.53 g/mol, XLogP of 6.46, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[1-[(4-fluorophenyl)methyl]pyrrolidin-3-yl]methyl]-4-[3-(trifluoromethyl)phenyl]thiophene-2-carboxamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 44527359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).