N-[1-[(2-chloro-4-fluorophenyl)methyl]-1,2,4-triazol-3-yl]-5-[(3,5-dimethylphenoxy)methyl]furan-2-carboxamide

C23H20ClFN4O3 — CID 19463364

About N-[1-[(2-chloro-4-fluorophenyl)methyl]-1,2,4-triazol-3-yl]-5-[(3,5-dimethylphenoxy)methyl]furan-2-carboxamide

N-[1-[(2-chloro-4-fluorophenyl)methyl]-1,2,4-triazol-3-yl]-5-[(3,5-dimethylphenoxy)methyl]furan-2-carboxamide (PubChem CID 19463364) has the molecular formula C23H20ClFN4O3 and a molecular weight of 454.89 g/mol. Its IUPAC name is N-[1-[(2-chloro-4-fluorophenyl)methyl]-1,2,4-triazol-3-yl]-5-[(3,5-dimethylphenoxy)methyl]furan-2-carboxamide.

Molecular Properties

• Compound Name: N-[1-[(2-chloro-4-fluorophenyl)methyl]-1,2,4-triazol-3-yl]-5-[(3,5-dimethylphenoxy)methyl]furan-2-carboxamide
• PubChem CID: 19463364
• Molecular Formula: C23H20ClFN4O3
• Molecular Weight: 454.89 g/mol
• Exact Mass: 454.12
• IUPAC Name: N-[1-[(2-chloro-4-fluorophenyl)methyl]-1,2,4-triazol-3-yl]-5-[(3,5-dimethylphenoxy)methyl]furan-2-carboxamide
• SMILES: Cc1cc(C)cc(OCc2ccc(C(=O)Nc3ncn(Cc4ccc(F)cc4Cl)n3)o2)c1
• InChI: InChI=1S/C23H20ClFN4O3/c1-14-7-15(2)9-19(8-14)31-12-18-5-6-21(32-18)22(30)27-23-26-13-29(28-23)11-16-3-4-17(25)10-20(16)24/h3-10,13H,11-12H2,1-2H3,(H,27,28,30)
• InChIKey: AEDRXNXGRWHVDY-UHFFFAOYSA-N
• XLogP: 5.16
• TPSA: 82.18 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	454.89
LogP ≤ 5	5.16
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-[1-[(2-chloro-4-fluorophenyl)methyl]-1,2,4-triazol-3-yl]-5-[(3,5-dimethylphenoxy)methyl]furan-2-carboxamide?

The IUPAC name of N-[1-[(2-chloro-4-fluorophenyl)methyl]-1,2,4-triazol-3-yl]-5-[(3,5-dimethylphenoxy)methyl]furan-2-carboxamide (CID 19463364) is N-[1-[(2-chloro-4-fluorophenyl)methyl]-1,2,4-triazol-3-yl]-5-[(3,5-dimethylphenoxy)methyl]furan-2-carboxamide.

What is the SMILES notation for N-[1-[(2-chloro-4-fluorophenyl)methyl]-1,2,4-triazol-3-yl]-5-[(3,5-dimethylphenoxy)methyl]furan-2-carboxamide?

The canonical SMILES for N-[1-[(2-chloro-4-fluorophenyl)methyl]-1,2,4-triazol-3-yl]-5-[(3,5-dimethylphenoxy)methyl]furan-2-carboxamide is Cc1cc(C)cc(OCc2ccc(C(=O)Nc3ncn(Cc4ccc(F)cc4Cl)n3)o2)c1.

What is the InChIKey of N-[1-[(2-chloro-4-fluorophenyl)methyl]-1,2,4-triazol-3-yl]-5-[(3,5-dimethylphenoxy)methyl]furan-2-carboxamide?

The InChIKey is AEDRXNXGRWHVDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20ClFN4O3/c1-14-7-15(2)9-19(8-14)31-12-18-5-6-21(32-18)22(30)27-23-26-13-29(28-23)11-16-3-4-17(25)10-20(16)24/h3-10,13H,11-12H2,1-2H3,(H,27,28,30).

What are the key properties of N-[1-[(2-chloro-4-fluorophenyl)methyl]-1,2,4-triazol-3-yl]-5-[(3,5-dimethylphenoxy)methyl]furan-2-carboxamide?

N-[1-[(2-chloro-4-fluorophenyl)methyl]-1,2,4-triazol-3-yl]-5-[(3,5-dimethylphenoxy)methyl]furan-2-carboxamide has a molecular weight of 454.89 g/mol, XLogP of 5.16, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-[(2-chloro-4-fluorophenyl)methyl]-1,2,4-triazol-3-yl]-5-[(3,5-dimethylphenoxy)methyl]furan-2-carboxamide is sourced from PubChem (CID 19463364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).