2-[(4-fluorophenyl)methyl]-4-methyl-N-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]-1,3-thiazole-5-carboxamide

C18H21F4N3OS — CID 55720303

About 2-[(4-fluorophenyl)methyl]-4-methyl-N-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]-1,3-thiazole-5-carboxamide

2-[(4-fluorophenyl)methyl]-4-methyl-N-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]-1,3-thiazole-5-carboxamide (PubChem CID 55720303) has the molecular formula C18H21F4N3OS and a molecular weight of 403.45 g/mol. Its IUPAC name is 2-[(4-fluorophenyl)methyl]-4-methyl-N-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]-1,3-thiazole-5-carboxamide.

Molecular Properties

• Compound Name: 2-[(4-fluorophenyl)methyl]-4-methyl-N-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]-1,3-thiazole-5-carboxamide
• PubChem CID: 55720303
• Molecular Formula: C18H21F4N3OS
• Molecular Weight: 403.45 g/mol
• Exact Mass: 403.13
• IUPAC Name: 2-[(4-fluorophenyl)methyl]-4-methyl-N-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]-1,3-thiazole-5-carboxamide
• SMILES: Cc1nc(Cc2ccc(F)cc2)sc1C(=O)NCCCN(C)CC(F)(F)F
• InChI: InChI=1S/C18H21F4N3OS/c1-12-16(17(26)23-8-3-9-25(2)11-18(20,21)22)27-15(24-12)10-13-4-6-14(19)7-5-13/h4-7H,3,8-11H2,1-2H3,(H,23,26)
• InChIKey: ZGXGXYMURXWEGR-UHFFFAOYSA-N
• XLogP: 3.80
• TPSA: 45.23 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	403.45
LogP ≤ 5	3.80
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[(4-fluorophenyl)methyl]-4-methyl-N-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]-1,3-thiazole-5-carboxamide?

The IUPAC name of 2-[(4-fluorophenyl)methyl]-4-methyl-N-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]-1,3-thiazole-5-carboxamide (CID 55720303) is 2-[(4-fluorophenyl)methyl]-4-methyl-N-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]-1,3-thiazole-5-carboxamide.

What is the SMILES notation for 2-[(4-fluorophenyl)methyl]-4-methyl-N-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]-1,3-thiazole-5-carboxamide?

The canonical SMILES for 2-[(4-fluorophenyl)methyl]-4-methyl-N-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]-1,3-thiazole-5-carboxamide is Cc1nc(Cc2ccc(F)cc2)sc1C(=O)NCCCN(C)CC(F)(F)F.

What is the InChIKey of 2-[(4-fluorophenyl)methyl]-4-methyl-N-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]-1,3-thiazole-5-carboxamide?

The InChIKey is ZGXGXYMURXWEGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21F4N3OS/c1-12-16(17(26)23-8-3-9-25(2)11-18(20,21)22)27-15(24-12)10-13-4-6-14(19)7-5-13/h4-7H,3,8-11H2,1-2H3,(H,23,26).

What are the key properties of 2-[(4-fluorophenyl)methyl]-4-methyl-N-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]-1,3-thiazole-5-carboxamide?

2-[(4-fluorophenyl)methyl]-4-methyl-N-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]-1,3-thiazole-5-carboxamide has a molecular weight of 403.45 g/mol, XLogP of 3.80, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(4-fluorophenyl)methyl]-4-methyl-N-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]-1,3-thiazole-5-carboxamide is sourced from PubChem (CID 55720303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).