N-[1-(3,3-dimethylbutyl)piperidin-4-yl]-5-[3-(trifluoromethyl)phenyl]thiophene-2-carboxamide;2,2,2-trifluoroacetic acid

C25H30F6N2O3S — CID 44527068

About N-[1-(3,3-dimethylbutyl)piperidin-4-yl]-5-[3-(trifluoromethyl)phenyl]thiophene-2-carboxamide;2,2,2-trifluoroacetic acid

N-[1-(3,3-dimethylbutyl)piperidin-4-yl]-5-[3-(trifluoromethyl)phenyl]thiophene-2-carboxamide;2,2,2-trifluoroacetic acid (PubChem CID 44527068) has the molecular formula C25H30F6N2O3S and a molecular weight of 552.58 g/mol. Its IUPAC name is N-[1-(3,3-dimethylbutyl)piperidin-4-yl]-5-[3-(trifluoromethyl)phenyl]thiophene-2-carboxamide;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: N-[1-(3,3-dimethylbutyl)piperidin-4-yl]-5-[3-(trifluoromethyl)phenyl]thiophene-2-carboxamide;2,2,2-trifluoroacetic acid
• PubChem CID: 44527068
• Molecular Formula: C25H30F6N2O3S
• Molecular Weight: 552.58 g/mol
• Exact Mass: 552.19
• IUPAC Name: N-[1-(3,3-dimethylbutyl)piperidin-4-yl]-5-[3-(trifluoromethyl)phenyl]thiophene-2-carboxamide;2,2,2-trifluoroacetic acid
• SMILES: CC(C)(C)CCN1CCC(NC(=O)c2ccc(-c3cccc(C(F)(F)F)c3)s2)CC1.O=C(O)C(F)(F)F
• InChI: InChI=1S/C23H29F3N2OS.C2HF3O2/c1-22(2,3)11-14-28-12-9-18(10-13-28)27-21(29)20-8-7-19(30-20)16-5-4-6-17(15-16)23(24,25)26;3-2(4,5)1(6)7/h4-8,15,18H,9-14H2,1-3H3,(H,27,29);(H,6,7)
• InChIKey: YOAJWOORWWMXHW-UHFFFAOYSA-N
• XLogP: 6.70
• TPSA: 69.64 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	552.58
LogP ≤ 5	6.70
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of N-[1-(3,3-dimethylbutyl)piperidin-4-yl]-5-[3-(trifluoromethyl)phenyl]thiophene-2-carboxamide;2,2,2-trifluoroacetic acid?

The IUPAC name of N-[1-(3,3-dimethylbutyl)piperidin-4-yl]-5-[3-(trifluoromethyl)phenyl]thiophene-2-carboxamide;2,2,2-trifluoroacetic acid (CID 44527068) is N-[1-(3,3-dimethylbutyl)piperidin-4-yl]-5-[3-(trifluoromethyl)phenyl]thiophene-2-carboxamide;2,2,2-trifluoroacetic acid.

What is the SMILES notation for N-[1-(3,3-dimethylbutyl)piperidin-4-yl]-5-[3-(trifluoromethyl)phenyl]thiophene-2-carboxamide;2,2,2-trifluoroacetic acid?

The canonical SMILES for N-[1-(3,3-dimethylbutyl)piperidin-4-yl]-5-[3-(trifluoromethyl)phenyl]thiophene-2-carboxamide;2,2,2-trifluoroacetic acid is CC(C)(C)CCN1CCC(NC(=O)c2ccc(-c3cccc(C(F)(F)F)c3)s2)CC1.O=C(O)C(F)(F)F.

What is the InChIKey of N-[1-(3,3-dimethylbutyl)piperidin-4-yl]-5-[3-(trifluoromethyl)phenyl]thiophene-2-carboxamide;2,2,2-trifluoroacetic acid?

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

What are the key properties of N-[1-(3,3-dimethylbutyl)piperidin-4-yl]-5-[3-(trifluoromethyl)phenyl]thiophene-2-carboxamide;2,2,2-trifluoroacetic acid?

N-[1-(3,3-dimethylbutyl)piperidin-4-yl]-5-[3-(trifluoromethyl)phenyl]thiophene-2-carboxamide;2,2,2-trifluoroacetic acid has a molecular weight of 552.58 g/mol, XLogP of 6.70, 5 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)piperidin-4-yl]-5-[3-(trifluoromethyl)phenyl]thiophene-2-carboxamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 44527068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).