2-[[2,6-di(propan-2-yl)phenyl]carbamoyl-(oxolan-2-ylmethyl)amino]-N-[(4-fluorophenyl)methyl]-N-[(5-methylfuran-2-yl)methyl]acetamide

C33H42FN3O4 — CID 3444284

About 2-[[2,6-di(propan-2-yl)phenyl]carbamoyl-(oxolan-2-ylmethyl)amino]-N-[(4-fluorophenyl)methyl]-N-[(5-methylfuran-2-yl)methyl]acetamide

2-[[2,6-di(propan-2-yl)phenyl]carbamoyl-(oxolan-2-ylmethyl)amino]-N-[(4-fluorophenyl)methyl]-N-[(5-methylfuran-2-yl)methyl]acetamide (PubChem CID 3444284) has the molecular formula C33H42FN3O4 and a molecular weight of 563.71 g/mol. Its IUPAC name is 2-[[2,6-di(propan-2-yl)phenyl]carbamoyl-(oxolan-2-ylmethyl)amino]-N-[(4-fluorophenyl)methyl]-N-[(5-methylfuran-2-yl)methyl]acetamide.

Molecular Properties

• Compound Name: 2-[[2,6-di(propan-2-yl)phenyl]carbamoyl-(oxolan-2-ylmethyl)amino]-N-[(4-fluorophenyl)methyl]-N-[(5-methylfuran-2-yl)methyl]acetamide
• PubChem CID: 3444284
• Molecular Formula: C33H42FN3O4
• Molecular Weight: 563.71 g/mol
• Exact Mass: 563.32
• IUPAC Name: 2-[[2,6-di(propan-2-yl)phenyl]carbamoyl-(oxolan-2-ylmethyl)amino]-N-[(4-fluorophenyl)methyl]-N-[(5-methylfuran-2-yl)methyl]acetamide
• SMILES: Cc1ccc(CN(Cc2ccc(F)cc2)C(=O)CN(CC2CCCO2)C(=O)Nc2c(C(C)C)cccc2C(C)C)o1
• InChI: InChI=1S/C33H42FN3O4/c1-22(2)29-9-6-10-30(23(3)4)32(29)35-33(39)37(19-27-8-7-17-40-27)21-31(38)36(20-28-16-11-24(5)41-28)18-25-12-14-26(34)15-13-25/h6,9-16,22-23,27H,7-8,17-21H2,1-5H3,(H,35,39)
• InChIKey: QNXLNOXZARUZET-UHFFFAOYSA-N
• XLogP: 7.22
• TPSA: 75.02 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 11
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	563.71
LogP ≤ 5	7.22
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 2-[[2,6-di(propan-2-yl)phenyl]carbamoyl-(oxolan-2-ylmethyl)amino]-N-[(4-fluorophenyl)methyl]-N-[(5-methylfuran-2-yl)methyl]acetamide?

The IUPAC name of 2-[[2,6-di(propan-2-yl)phenyl]carbamoyl-(oxolan-2-ylmethyl)amino]-N-[(4-fluorophenyl)methyl]-N-[(5-methylfuran-2-yl)methyl]acetamide (CID 3444284) is 2-[[2,6-di(propan-2-yl)phenyl]carbamoyl-(oxolan-2-ylmethyl)amino]-N-[(4-fluorophenyl)methyl]-N-[(5-methylfuran-2-yl)methyl]acetamide.

What is the SMILES notation for 2-[[2,6-di(propan-2-yl)phenyl]carbamoyl-(oxolan-2-ylmethyl)amino]-N-[(4-fluorophenyl)methyl]-N-[(5-methylfuran-2-yl)methyl]acetamide?

The canonical SMILES for 2-[[2,6-di(propan-2-yl)phenyl]carbamoyl-(oxolan-2-ylmethyl)amino]-N-[(4-fluorophenyl)methyl]-N-[(5-methylfuran-2-yl)methyl]acetamide is Cc1ccc(CN(Cc2ccc(F)cc2)C(=O)CN(CC2CCCO2)C(=O)Nc2c(C(C)C)cccc2C(C)C)o1.

What is the InChIKey of 2-[[2,6-di(propan-2-yl)phenyl]carbamoyl-(oxolan-2-ylmethyl)amino]-N-[(4-fluorophenyl)methyl]-N-[(5-methylfuran-2-yl)methyl]acetamide?

The InChIKey is QNXLNOXZARUZET-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H42FN3O4/c1-22(2)29-9-6-10-30(23(3)4)32(29)35-33(39)37(19-27-8-7-17-40-27)21-31(38)36(20-28-16-11-24(5)41-28)18-25-12-14-26(34)15-13-25/h6,9-16,22-23,27H,7-8,17-21H2,1-5H3,(H,35,39).

What are the key properties of 2-[[2,6-di(propan-2-yl)phenyl]carbamoyl-(oxolan-2-ylmethyl)amino]-N-[(4-fluorophenyl)methyl]-N-[(5-methylfuran-2-yl)methyl]acetamide?

2-[[2,6-di(propan-2-yl)phenyl]carbamoyl-(oxolan-2-ylmethyl)amino]-N-[(4-fluorophenyl)methyl]-N-[(5-methylfuran-2-yl)methyl]acetamide has a molecular weight of 563.71 g/mol, XLogP of 7.22, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[2,6-di(propan-2-yl)phenyl]carbamoyl-(oxolan-2-ylmethyl)amino]-N-[(4-fluorophenyl)methyl]-N-[(5-methylfuran-2-yl)methyl]acetamide is sourced from PubChem (CID 3444284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).