2-[1-(3-ethoxypropanoyl)piperidin-4-yl]-N-[2-[4-(trifluoromethoxy)phenyl]phenyl]-1,3-thiazole-4-carboxamide

C27H28F3N3O4S — CID 90742967

About 2-[1-(3-ethoxypropanoyl)piperidin-4-yl]-N-[2-[4-(trifluoromethoxy)phenyl]phenyl]-1,3-thiazole-4-carboxamide

2-[1-(3-ethoxypropanoyl)piperidin-4-yl]-N-[2-[4-(trifluoromethoxy)phenyl]phenyl]-1,3-thiazole-4-carboxamide (PubChem CID 90742967) has the molecular formula C27H28F3N3O4S and a molecular weight of 547.60 g/mol. Its IUPAC name is 2-[1-(3-ethoxypropanoyl)piperidin-4-yl]-N-[2-[4-(trifluoromethoxy)phenyl]phenyl]-1,3-thiazole-4-carboxamide.

Molecular Properties

• Compound Name: 2-[1-(3-ethoxypropanoyl)piperidin-4-yl]-N-[2-[4-(trifluoromethoxy)phenyl]phenyl]-1,3-thiazole-4-carboxamide
• PubChem CID: 90742967
• Molecular Formula: C27H28F3N3O4S
• Molecular Weight: 547.60 g/mol
• Exact Mass: 547.18
• IUPAC Name: 2-[1-(3-ethoxypropanoyl)piperidin-4-yl]-N-[2-[4-(trifluoromethoxy)phenyl]phenyl]-1,3-thiazole-4-carboxamide
• SMILES: CCOCCC(=O)N1CCC(c2nc(C(=O)Nc3ccccc3-c3ccc(OC(F)(F)F)cc3)cs2)CC1
• InChI: InChI=1S/C27H28F3N3O4S/c1-2-36-16-13-24(34)33-14-11-19(12-15-33)26-32-23(17-38-26)25(35)31-22-6-4-3-5-21(22)18-7-9-20(10-8-18)37-27(28,29)30/h3-10,17,19H,2,11-16H2,1H3,(H,31,35)
• InChIKey: GMKWULHOOCLDBL-UHFFFAOYSA-N
• XLogP: 6.09
• TPSA: 80.76 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	547.60
LogP ≤ 5	6.09
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[1-(3-ethoxypropanoyl)piperidin-4-yl]-N-[2-[4-(trifluoromethoxy)phenyl]phenyl]-1,3-thiazole-4-carboxamide?

The IUPAC name of 2-[1-(3-ethoxypropanoyl)piperidin-4-yl]-N-[2-[4-(trifluoromethoxy)phenyl]phenyl]-1,3-thiazole-4-carboxamide (CID 90742967) is 2-[1-(3-ethoxypropanoyl)piperidin-4-yl]-N-[2-[4-(trifluoromethoxy)phenyl]phenyl]-1,3-thiazole-4-carboxamide.

What is the SMILES notation for 2-[1-(3-ethoxypropanoyl)piperidin-4-yl]-N-[2-[4-(trifluoromethoxy)phenyl]phenyl]-1,3-thiazole-4-carboxamide?

The canonical SMILES for 2-[1-(3-ethoxypropanoyl)piperidin-4-yl]-N-[2-[4-(trifluoromethoxy)phenyl]phenyl]-1,3-thiazole-4-carboxamide is CCOCCC(=O)N1CCC(c2nc(C(=O)Nc3ccccc3-c3ccc(OC(F)(F)F)cc3)cs2)CC1.

What is the InChIKey of 2-[1-(3-ethoxypropanoyl)piperidin-4-yl]-N-[2-[4-(trifluoromethoxy)phenyl]phenyl]-1,3-thiazole-4-carboxamide?

The InChIKey is GMKWULHOOCLDBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28F3N3O4S/c1-2-36-16-13-24(34)33-14-11-19(12-15-33)26-32-23(17-38-26)25(35)31-22-6-4-3-5-21(22)18-7-9-20(10-8-18)37-27(28,29)30/h3-10,17,19H,2,11-16H2,1H3,(H,31,35).

What are the key properties of 2-[1-(3-ethoxypropanoyl)piperidin-4-yl]-N-[2-[4-(trifluoromethoxy)phenyl]phenyl]-1,3-thiazole-4-carboxamide?

2-[1-(3-ethoxypropanoyl)piperidin-4-yl]-N-[2-[4-(trifluoromethoxy)phenyl]phenyl]-1,3-thiazole-4-carboxamide has a molecular weight of 547.60 g/mol, XLogP of 6.09, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[1-(3-ethoxypropanoyl)piperidin-4-yl]-N-[2-[4-(trifluoromethoxy)phenyl]phenyl]-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 90742967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).