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

C30H27FN4O3 — CID 19457116

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

N-[1-[(4-fluorophenyl)methyl]-1,2,4-triazol-3-yl]-5-[[4-(2-phenylpropan-2-yl)phenoxy]methyl]furan-2-carboxamide (PubChem CID 19457116) has the molecular formula C30H27FN4O3 and a molecular weight of 510.57 g/mol. Its IUPAC name is N-[1-[(4-fluorophenyl)methyl]-1,2,4-triazol-3-yl]-5-[[4-(2-phenylpropan-2-yl)phenoxy]methyl]furan-2-carboxamide.

Molecular Properties

• Compound Name: N-[1-[(4-fluorophenyl)methyl]-1,2,4-triazol-3-yl]-5-[[4-(2-phenylpropan-2-yl)phenoxy]methyl]furan-2-carboxamide
• PubChem CID: 19457116
• Molecular Formula: C30H27FN4O3
• Molecular Weight: 510.57 g/mol
• Exact Mass: 510.21
• IUPAC Name: N-[1-[(4-fluorophenyl)methyl]-1,2,4-triazol-3-yl]-5-[[4-(2-phenylpropan-2-yl)phenoxy]methyl]furan-2-carboxamide
• SMILES: CC(C)(c1ccccc1)c1ccc(OCc2ccc(C(=O)Nc3ncn(Cc4ccc(F)cc4)n3)o2)cc1
• InChI: InChI=1S/C30H27FN4O3/c1-30(2,22-6-4-3-5-7-22)23-10-14-25(15-11-23)37-19-26-16-17-27(38-26)28(36)33-29-32-20-35(34-29)18-21-8-12-24(31)13-9-21/h3-17,20H,18-19H2,1-2H3,(H,33,34,36)
• InChIKey: IQJBDYIQEVJHEK-UHFFFAOYSA-N
• XLogP: 6.22
• TPSA: 82.18 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	510.57
LogP ≤ 5	6.22
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of N-[1-[(4-fluorophenyl)methyl]-1,2,4-triazol-3-yl]-5-[[4-(2-phenylpropan-2-yl)phenoxy]methyl]furan-2-carboxamide (CID 19457116) is N-[1-[(4-fluorophenyl)methyl]-1,2,4-triazol-3-yl]-5-[[4-(2-phenylpropan-2-yl)phenoxy]methyl]furan-2-carboxamide.

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

The canonical SMILES for N-[1-[(4-fluorophenyl)methyl]-1,2,4-triazol-3-yl]-5-[[4-(2-phenylpropan-2-yl)phenoxy]methyl]furan-2-carboxamide is CC(C)(c1ccccc1)c1ccc(OCc2ccc(C(=O)Nc3ncn(Cc4ccc(F)cc4)n3)o2)cc1.

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

The InChIKey is IQJBDYIQEVJHEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H27FN4O3/c1-30(2,22-6-4-3-5-7-22)23-10-14-25(15-11-23)37-19-26-16-17-27(38-26)28(36)33-29-32-20-35(34-29)18-21-8-12-24(31)13-9-21/h3-17,20H,18-19H2,1-2H3,(H,33,34,36).

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

N-[1-[(4-fluorophenyl)methyl]-1,2,4-triazol-3-yl]-5-[[4-(2-phenylpropan-2-yl)phenoxy]methyl]furan-2-carboxamide has a molecular weight of 510.57 g/mol, XLogP of 6.22, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-[(4-fluorophenyl)methyl]-1,2,4-triazol-3-yl]-5-[[4-(2-phenylpropan-2-yl)phenoxy]methyl]furan-2-carboxamide is sourced from PubChem (CID 19457116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).