N-[2-oxo-2-[4-[2-(trifluoromethyl)benzoyl]piperazin-1-yl]ethyl]-5-[3-(trifluoromethyl)phenyl]furan-2-carboxamide

C26H21F6N3O4 — CID 25167327

About N-[2-oxo-2-[4-[2-(trifluoromethyl)benzoyl]piperazin-1-yl]ethyl]-5-[3-(trifluoromethyl)phenyl]furan-2-carboxamide

N-[2-oxo-2-[4-[2-(trifluoromethyl)benzoyl]piperazin-1-yl]ethyl]-5-[3-(trifluoromethyl)phenyl]furan-2-carboxamide (PubChem CID 25167327) has the molecular formula C26H21F6N3O4 and a molecular weight of 553.46 g/mol. Its IUPAC name is N-[2-oxo-2-[4-[2-(trifluoromethyl)benzoyl]piperazin-1-yl]ethyl]-5-[3-(trifluoromethyl)phenyl]furan-2-carboxamide.

Molecular Properties

• Compound Name: N-[2-oxo-2-[4-[2-(trifluoromethyl)benzoyl]piperazin-1-yl]ethyl]-5-[3-(trifluoromethyl)phenyl]furan-2-carboxamide
• PubChem CID: 25167327
• Molecular Formula: C26H21F6N3O4
• Molecular Weight: 553.46 g/mol
• Exact Mass: 553.14
• IUPAC Name: N-[2-oxo-2-[4-[2-(trifluoromethyl)benzoyl]piperazin-1-yl]ethyl]-5-[3-(trifluoromethyl)phenyl]furan-2-carboxamide
• SMILES: O=C(NCC(=O)N1CCN(C(=O)c2ccccc2C(F)(F)F)CC1)c1ccc(-c2cccc(C(F)(F)F)c2)o1
• InChI: InChI=1S/C26H21F6N3O4/c27-25(28,29)17-5-3-4-16(14-17)20-8-9-21(39-20)23(37)33-15-22(36)34-10-12-35(13-11-34)24(38)18-6-1-2-7-19(18)26(30,31)32/h1-9,14H,10-13,15H2,(H,33,37)
• InChIKey: FITNAWIKLGJDIF-UHFFFAOYSA-N
• XLogP: 4.70
• TPSA: 82.86 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	553.46
LogP ≤ 5	4.70
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of N-[2-oxo-2-[4-[2-(trifluoromethyl)benzoyl]piperazin-1-yl]ethyl]-5-[3-(trifluoromethyl)phenyl]furan-2-carboxamide?

The IUPAC name of N-[2-oxo-2-[4-[2-(trifluoromethyl)benzoyl]piperazin-1-yl]ethyl]-5-[3-(trifluoromethyl)phenyl]furan-2-carboxamide (CID 25167327) is N-[2-oxo-2-[4-[2-(trifluoromethyl)benzoyl]piperazin-1-yl]ethyl]-5-[3-(trifluoromethyl)phenyl]furan-2-carboxamide.

What is the SMILES notation for N-[2-oxo-2-[4-[2-(trifluoromethyl)benzoyl]piperazin-1-yl]ethyl]-5-[3-(trifluoromethyl)phenyl]furan-2-carboxamide?

The canonical SMILES for N-[2-oxo-2-[4-[2-(trifluoromethyl)benzoyl]piperazin-1-yl]ethyl]-5-[3-(trifluoromethyl)phenyl]furan-2-carboxamide is O=C(NCC(=O)N1CCN(C(=O)c2ccccc2C(F)(F)F)CC1)c1ccc(-c2cccc(C(F)(F)F)c2)o1.

What is the InChIKey of N-[2-oxo-2-[4-[2-(trifluoromethyl)benzoyl]piperazin-1-yl]ethyl]-5-[3-(trifluoromethyl)phenyl]furan-2-carboxamide?

The InChIKey is FITNAWIKLGJDIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21F6N3O4/c27-25(28,29)17-5-3-4-16(14-17)20-8-9-21(39-20)23(37)33-15-22(36)34-10-12-35(13-11-34)24(38)18-6-1-2-7-19(18)26(30,31)32/h1-9,14H,10-13,15H2,(H,33,37).

What are the key properties of N-[2-oxo-2-[4-[2-(trifluoromethyl)benzoyl]piperazin-1-yl]ethyl]-5-[3-(trifluoromethyl)phenyl]furan-2-carboxamide?

N-[2-oxo-2-[4-[2-(trifluoromethyl)benzoyl]piperazin-1-yl]ethyl]-5-[3-(trifluoromethyl)phenyl]furan-2-carboxamide has a molecular weight of 553.46 g/mol, XLogP of 4.70, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-oxo-2-[4-[2-(trifluoromethyl)benzoyl]piperazin-1-yl]ethyl]-5-[3-(trifluoromethyl)phenyl]furan-2-carboxamide is sourced from PubChem (CID 25167327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).