N-[2-[4-[4-(dimethylamino)piperidin-1-yl]anilino]ethyl]-4-methyl-2-[[2,2,2-trifluoro-1-(4-thiophen-3-ylphenyl)ethyl]amino]pentanamide

C33H44F3N5OS — CID 52911637

About N-[2-[4-[4-(dimethylamino)piperidin-1-yl]anilino]ethyl]-4-methyl-2-[[2,2,2-trifluoro-1-(4-thiophen-3-ylphenyl)ethyl]amino]pentanamide

N-[2-[4-[4-(dimethylamino)piperidin-1-yl]anilino]ethyl]-4-methyl-2-[[2,2,2-trifluoro-1-(4-thiophen-3-ylphenyl)ethyl]amino]pentanamide (PubChem CID 52911637) has the molecular formula C33H44F3N5OS and a molecular weight of 615.81 g/mol. Its IUPAC name is N-[2-[4-[4-(dimethylamino)piperidin-1-yl]anilino]ethyl]-4-methyl-2-[[2,2,2-trifluoro-1-(4-thiophen-3-ylphenyl)ethyl]amino]pentanamide.

Molecular Properties

• Compound Name: N-[2-[4-[4-(dimethylamino)piperidin-1-yl]anilino]ethyl]-4-methyl-2-[[2,2,2-trifluoro-1-(4-thiophen-3-ylphenyl)ethyl]amino]pentanamide
• PubChem CID: 52911637
• Molecular Formula: C33H44F3N5OS
• Molecular Weight: 615.81 g/mol
• Exact Mass: 615.32
• IUPAC Name: N-[2-[4-[4-(dimethylamino)piperidin-1-yl]anilino]ethyl]-4-methyl-2-[[2,2,2-trifluoro-1-(4-thiophen-3-ylphenyl)ethyl]amino]pentanamide
• SMILES: CC(C)CC(NC(c1ccc(-c2ccsc2)cc1)C(F)(F)F)C(=O)NCCNc1ccc(N2CCC(N(C)C)CC2)cc1
• InChI: InChI=1S/C33H44F3N5OS/c1-23(2)21-30(39-31(33(34,35)36)25-7-5-24(6-8-25)26-15-20-43-22-26)32(42)38-17-16-37-27-9-11-29(12-10-27)41-18-13-28(14-19-41)40(3)4/h5-12,15,20,22-23,28,30-31,37,39H,13-14,16-19,21H2,1-4H3,(H,38,42)
• InChIKey: DJSNLOOYFHWMBE-UHFFFAOYSA-N
• XLogP: 6.78
• TPSA: 59.64 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 13
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	615.81
LogP ≤ 5	6.78
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[2-[4-[4-(dimethylamino)piperidin-1-yl]anilino]ethyl]-4-methyl-2-[[2,2,2-trifluoro-1-(4-thiophen-3-ylphenyl)ethyl]amino]pentanamide?

The IUPAC name of N-[2-[4-[4-(dimethylamino)piperidin-1-yl]anilino]ethyl]-4-methyl-2-[[2,2,2-trifluoro-1-(4-thiophen-3-ylphenyl)ethyl]amino]pentanamide (CID 52911637) is N-[2-[4-[4-(dimethylamino)piperidin-1-yl]anilino]ethyl]-4-methyl-2-[[2,2,2-trifluoro-1-(4-thiophen-3-ylphenyl)ethyl]amino]pentanamide.

What is the SMILES notation for N-[2-[4-[4-(dimethylamino)piperidin-1-yl]anilino]ethyl]-4-methyl-2-[[2,2,2-trifluoro-1-(4-thiophen-3-ylphenyl)ethyl]amino]pentanamide?

The canonical SMILES for N-[2-[4-[4-(dimethylamino)piperidin-1-yl]anilino]ethyl]-4-methyl-2-[[2,2,2-trifluoro-1-(4-thiophen-3-ylphenyl)ethyl]amino]pentanamide is CC(C)CC(NC(c1ccc(-c2ccsc2)cc1)C(F)(F)F)C(=O)NCCNc1ccc(N2CCC(N(C)C)CC2)cc1.

What is the InChIKey of N-[2-[4-[4-(dimethylamino)piperidin-1-yl]anilino]ethyl]-4-methyl-2-[[2,2,2-trifluoro-1-(4-thiophen-3-ylphenyl)ethyl]amino]pentanamide?

The InChIKey is DJSNLOOYFHWMBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H44F3N5OS/c1-23(2)21-30(39-31(33(34,35)36)25-7-5-24(6-8-25)26-15-20-43-22-26)32(42)38-17-16-37-27-9-11-29(12-10-27)41-18-13-28(14-19-41)40(3)4/h5-12,15,20,22-23,28,30-31,37,39H,13-14,16-19,21H2,1-4H3,(H,38,42).

What are the key properties of N-[2-[4-[4-(dimethylamino)piperidin-1-yl]anilino]ethyl]-4-methyl-2-[[2,2,2-trifluoro-1-(4-thiophen-3-ylphenyl)ethyl]amino]pentanamide?

N-[2-[4-[4-(dimethylamino)piperidin-1-yl]anilino]ethyl]-4-methyl-2-[[2,2,2-trifluoro-1-(4-thiophen-3-ylphenyl)ethyl]amino]pentanamide has a molecular weight of 615.81 g/mol, XLogP of 6.78, 13 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[4-[4-(dimethylamino)piperidin-1-yl]anilino]ethyl]-4-methyl-2-[[2,2,2-trifluoro-1-(4-thiophen-3-ylphenyl)ethyl]amino]pentanamide is sourced from PubChem (CID 52911637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).