N-[4-[[4-oxo-4-(5-phenyl-3,4-dihydropyrazol-2-yl)butanoyl]amino]-3-(trifluoromethyl)phenyl]furan-2-carboxamide

C25H21F3N4O4 — CID 55538469

About N-[4-[[4-oxo-4-(5-phenyl-3,4-dihydropyrazol-2-yl)butanoyl]amino]-3-(trifluoromethyl)phenyl]furan-2-carboxamide

N-[4-[[4-oxo-4-(5-phenyl-3,4-dihydropyrazol-2-yl)butanoyl]amino]-3-(trifluoromethyl)phenyl]furan-2-carboxamide (PubChem CID 55538469) has the molecular formula C25H21F3N4O4 and a molecular weight of 498.46 g/mol. Its IUPAC name is N-[4-[[4-oxo-4-(5-phenyl-3,4-dihydropyrazol-2-yl)butanoyl]amino]-3-(trifluoromethyl)phenyl]furan-2-carboxamide.

Molecular Properties

• Compound Name: N-[4-[[4-oxo-4-(5-phenyl-3,4-dihydropyrazol-2-yl)butanoyl]amino]-3-(trifluoromethyl)phenyl]furan-2-carboxamide
• PubChem CID: 55538469
• Molecular Formula: C25H21F3N4O4
• Molecular Weight: 498.46 g/mol
• Exact Mass: 498.15
• IUPAC Name: N-[4-[[4-oxo-4-(5-phenyl-3,4-dihydropyrazol-2-yl)butanoyl]amino]-3-(trifluoromethyl)phenyl]furan-2-carboxamide
• SMILES: O=C(CCC(=O)N1CCC(c2ccccc2)=N1)Nc1ccc(NC(=O)c2ccco2)cc1C(F)(F)F
• InChI: InChI=1S/C25H21F3N4O4/c26-25(27,28)18-15-17(29-24(35)21-7-4-14-36-21)8-9-20(18)30-22(33)10-11-23(34)32-13-12-19(31-32)16-5-2-1-3-6-16/h1-9,14-15H,10-13H2,(H,29,35)(H,30,33)
• InChIKey: NNHCLTKVDIHVDF-UHFFFAOYSA-N
• XLogP: 4.91
• TPSA: 104.01 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	498.46
LogP ≤ 5	4.91
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of N-[4-[[4-oxo-4-(5-phenyl-3,4-dihydropyrazol-2-yl)butanoyl]amino]-3-(trifluoromethyl)phenyl]furan-2-carboxamide?

The IUPAC name of N-[4-[[4-oxo-4-(5-phenyl-3,4-dihydropyrazol-2-yl)butanoyl]amino]-3-(trifluoromethyl)phenyl]furan-2-carboxamide (CID 55538469) is N-[4-[[4-oxo-4-(5-phenyl-3,4-dihydropyrazol-2-yl)butanoyl]amino]-3-(trifluoromethyl)phenyl]furan-2-carboxamide.

What is the SMILES notation for N-[4-[[4-oxo-4-(5-phenyl-3,4-dihydropyrazol-2-yl)butanoyl]amino]-3-(trifluoromethyl)phenyl]furan-2-carboxamide?

The canonical SMILES for N-[4-[[4-oxo-4-(5-phenyl-3,4-dihydropyrazol-2-yl)butanoyl]amino]-3-(trifluoromethyl)phenyl]furan-2-carboxamide is O=C(CCC(=O)N1CCC(c2ccccc2)=N1)Nc1ccc(NC(=O)c2ccco2)cc1C(F)(F)F.

What is the InChIKey of N-[4-[[4-oxo-4-(5-phenyl-3,4-dihydropyrazol-2-yl)butanoyl]amino]-3-(trifluoromethyl)phenyl]furan-2-carboxamide?

The InChIKey is NNHCLTKVDIHVDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21F3N4O4/c26-25(27,28)18-15-17(29-24(35)21-7-4-14-36-21)8-9-20(18)30-22(33)10-11-23(34)32-13-12-19(31-32)16-5-2-1-3-6-16/h1-9,14-15H,10-13H2,(H,29,35)(H,30,33).

What are the key properties of N-[4-[[4-oxo-4-(5-phenyl-3,4-dihydropyrazol-2-yl)butanoyl]amino]-3-(trifluoromethyl)phenyl]furan-2-carboxamide?

N-[4-[[4-oxo-4-(5-phenyl-3,4-dihydropyrazol-2-yl)butanoyl]amino]-3-(trifluoromethyl)phenyl]furan-2-carboxamide has a molecular weight of 498.46 g/mol, XLogP of 4.91, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[[4-oxo-4-(5-phenyl-3,4-dihydropyrazol-2-yl)butanoyl]amino]-3-(trifluoromethyl)phenyl]furan-2-carboxamide is sourced from PubChem (CID 55538469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).