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

C25H30F6N2O3S — CID 44527247

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

N-[[1-(3,3-dimethylbutyl)pyrrolidin-3-yl]methyl]-4-[3-(trifluoromethyl)phenyl]thiophene-2-carboxamide;2,2,2-trifluoroacetic acid (PubChem CID 44527247) has the molecular formula C25H30F6N2O3S and a molecular weight of 552.58 g/mol. Its IUPAC name is N-[[1-(3,3-dimethylbutyl)pyrrolidin-3-yl]methyl]-4-[3-(trifluoromethyl)phenyl]thiophene-2-carboxamide;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: N-[[1-(3,3-dimethylbutyl)pyrrolidin-3-yl]methyl]-4-[3-(trifluoromethyl)phenyl]thiophene-2-carboxamide;2,2,2-trifluoroacetic acid
• PubChem CID: 44527247
• Molecular Formula: C25H30F6N2O3S
• Molecular Weight: 552.58 g/mol
• Exact Mass: 552.19
• IUPAC Name: N-[[1-(3,3-dimethylbutyl)pyrrolidin-3-yl]methyl]-4-[3-(trifluoromethyl)phenyl]thiophene-2-carboxamide;2,2,2-trifluoroacetic acid
• SMILES: CC(C)(C)CCN1CCC(CNC(=O)c2cc(-c3cccc(C(F)(F)F)c3)cs2)C1.O=C(O)C(F)(F)F
• InChI: InChI=1S/C23H29F3N2OS.C2HF3O2/c1-22(2,3)8-10-28-9-7-16(14-28)13-27-21(29)20-12-18(15-30-20)17-5-4-6-19(11-17)23(24,25)26;3-2(4,5)1(6)7/h4-6,11-12,15-16H,7-10,13-14H2,1-3H3,(H,27,29);(H,6,7)
• InChIKey: WDZJTCBFTNPSRI-UHFFFAOYSA-N
• XLogP: 6.56
• TPSA: 69.64 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	552.58
LogP ≤ 5	6.56
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

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

The IUPAC name of N-[[1-(3,3-dimethylbutyl)pyrrolidin-3-yl]methyl]-4-[3-(trifluoromethyl)phenyl]thiophene-2-carboxamide;2,2,2-trifluoroacetic acid (CID 44527247) is N-[[1-(3,3-dimethylbutyl)pyrrolidin-3-yl]methyl]-4-[3-(trifluoromethyl)phenyl]thiophene-2-carboxamide;2,2,2-trifluoroacetic acid.

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

The canonical SMILES for N-[[1-(3,3-dimethylbutyl)pyrrolidin-3-yl]methyl]-4-[3-(trifluoromethyl)phenyl]thiophene-2-carboxamide;2,2,2-trifluoroacetic acid is CC(C)(C)CCN1CCC(CNC(=O)c2cc(-c3cccc(C(F)(F)F)c3)cs2)C1.O=C(O)C(F)(F)F.

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

The InChIKey is WDZJTCBFTNPSRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29F3N2OS.C2HF3O2/c1-22(2,3)8-10-28-9-7-16(14-28)13-27-21(29)20-12-18(15-30-20)17-5-4-6-19(11-17)23(24,25)26;3-2(4,5)1(6)7/h4-6,11-12,15-16H,7-10,13-14H2,1-3H3,(H,27,29);(H,6,7).

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

N-[[1-(3,3-dimethylbutyl)pyrrolidin-3-yl]methyl]-4-[3-(trifluoromethyl)phenyl]thiophene-2-carboxamide;2,2,2-trifluoroacetic acid has a molecular weight of 552.58 g/mol, XLogP of 6.56, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[1-(3,3-dimethylbutyl)pyrrolidin-3-yl]methyl]-4-[3-(trifluoromethyl)phenyl]thiophene-2-carboxamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 44527247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).