5-[1-[1-(2,2-difluoroethyl)piperidin-4-yl]propyl]-N-[(2,4-dimethyl-6-oxocyclohexa-1,3-dien-1-yl)methyl]-4-methylthiophene-3-carboxamide

C25H34F2N2O2S — CID 159148266

About 5-[1-[1-(2,2-difluoroethyl)piperidin-4-yl]propyl]-N-[(2,4-dimethyl-6-oxocyclohexa-1,3-dien-1-yl)methyl]-4-methylthiophene-3-carboxamide

5-[1-[1-(2,2-difluoroethyl)piperidin-4-yl]propyl]-N-[(2,4-dimethyl-6-oxocyclohexa-1,3-dien-1-yl)methyl]-4-methylthiophene-3-carboxamide (PubChem CID 159148266) has the molecular formula C25H34F2N2O2S and a molecular weight of 464.62 g/mol. Its IUPAC name is 5-[1-[1-(2,2-difluoroethyl)piperidin-4-yl]propyl]-N-[(2,4-dimethyl-6-oxocyclohexa-1,3-dien-1-yl)methyl]-4-methylthiophene-3-carboxamide.

Molecular Properties

• Compound Name: 5-[1-[1-(2,2-difluoroethyl)piperidin-4-yl]propyl]-N-[(2,4-dimethyl-6-oxocyclohexa-1,3-dien-1-yl)methyl]-4-methylthiophene-3-carboxamide
• PubChem CID: 159148266
• Molecular Formula: C25H34F2N2O2S
• Molecular Weight: 464.62 g/mol
• Exact Mass: 464.23
• IUPAC Name: 5-[1-[1-(2,2-difluoroethyl)piperidin-4-yl]propyl]-N-[(2,4-dimethyl-6-oxocyclohexa-1,3-dien-1-yl)methyl]-4-methylthiophene-3-carboxamide
• SMILES: CCC(c1scc(C(=O)NCC2=C(C)C=C(C)CC2=O)c1C)C1CCN(CC(F)F)CC1
• InChI: InChI=1S/C25H34F2N2O2S/c1-5-19(18-6-8-29(9-7-18)13-23(26)27)24-17(4)21(14-32-24)25(31)28-12-20-16(3)10-15(2)11-22(20)30/h10,14,18-19,23H,5-9,11-13H2,1-4H3,(H,28,31)
• InChIKey: KIYMKJNAQQUXPI-UHFFFAOYSA-N
• XLogP: 5.49
• TPSA: 49.41 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	464.62
LogP ≤ 5	5.49
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 5-[1-[1-(2,2-difluoroethyl)piperidin-4-yl]propyl]-N-[(2,4-dimethyl-6-oxocyclohexa-1,3-dien-1-yl)methyl]-4-methylthiophene-3-carboxamide?

The IUPAC name of 5-[1-[1-(2,2-difluoroethyl)piperidin-4-yl]propyl]-N-[(2,4-dimethyl-6-oxocyclohexa-1,3-dien-1-yl)methyl]-4-methylthiophene-3-carboxamide (CID 159148266) is 5-[1-[1-(2,2-difluoroethyl)piperidin-4-yl]propyl]-N-[(2,4-dimethyl-6-oxocyclohexa-1,3-dien-1-yl)methyl]-4-methylthiophene-3-carboxamide.

What is the SMILES notation for 5-[1-[1-(2,2-difluoroethyl)piperidin-4-yl]propyl]-N-[(2,4-dimethyl-6-oxocyclohexa-1,3-dien-1-yl)methyl]-4-methylthiophene-3-carboxamide?

The canonical SMILES for 5-[1-[1-(2,2-difluoroethyl)piperidin-4-yl]propyl]-N-[(2,4-dimethyl-6-oxocyclohexa-1,3-dien-1-yl)methyl]-4-methylthiophene-3-carboxamide is CCC(c1scc(C(=O)NCC2=C(C)C=C(C)CC2=O)c1C)C1CCN(CC(F)F)CC1.

What is the InChIKey of 5-[1-[1-(2,2-difluoroethyl)piperidin-4-yl]propyl]-N-[(2,4-dimethyl-6-oxocyclohexa-1,3-dien-1-yl)methyl]-4-methylthiophene-3-carboxamide?

The InChIKey is KIYMKJNAQQUXPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H34F2N2O2S/c1-5-19(18-6-8-29(9-7-18)13-23(26)27)24-17(4)21(14-32-24)25(31)28-12-20-16(3)10-15(2)11-22(20)30/h10,14,18-19,23H,5-9,11-13H2,1-4H3,(H,28,31).

What are the key properties of 5-[1-[1-(2,2-difluoroethyl)piperidin-4-yl]propyl]-N-[(2,4-dimethyl-6-oxocyclohexa-1,3-dien-1-yl)methyl]-4-methylthiophene-3-carboxamide?

5-[1-[1-(2,2-difluoroethyl)piperidin-4-yl]propyl]-N-[(2,4-dimethyl-6-oxocyclohexa-1,3-dien-1-yl)methyl]-4-methylthiophene-3-carboxamide has a molecular weight of 464.62 g/mol, XLogP of 5.49, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[1-[1-(2,2-difluoroethyl)piperidin-4-yl]propyl]-N-[(2,4-dimethyl-6-oxocyclohexa-1,3-dien-1-yl)methyl]-4-methylthiophene-3-carboxamide is sourced from PubChem (CID 159148266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).