2-(4-fluorophenyl)-5-[4-fluoro-3-[(3-phenylmethoxy-1-pyrimidin-2-ylcyclobutyl)carbamoyl]phenyl]-N-methyl-6-propyl-1-benzofuran-3-carboxamide

C41H36F2N4O4 — CID 130455036

About 2-(4-fluorophenyl)-5-[4-fluoro-3-[(3-phenylmethoxy-1-pyrimidin-2-ylcyclobutyl)carbamoyl]phenyl]-N-methyl-6-propyl-1-benzofuran-3-carboxamide

2-(4-fluorophenyl)-5-[4-fluoro-3-[(3-phenylmethoxy-1-pyrimidin-2-ylcyclobutyl)carbamoyl]phenyl]-N-methyl-6-propyl-1-benzofuran-3-carboxamide (PubChem CID 130455036) has the molecular formula C41H36F2N4O4 and a molecular weight of 686.76 g/mol. Its IUPAC name is 2-(4-fluorophenyl)-5-[4-fluoro-3-[(3-phenylmethoxy-1-pyrimidin-2-ylcyclobutyl)carbamoyl]phenyl]-N-methyl-6-propyl-1-benzofuran-3-carboxamide.

Molecular Properties

• Compound Name: 2-(4-fluorophenyl)-5-[4-fluoro-3-[(3-phenylmethoxy-1-pyrimidin-2-ylcyclobutyl)carbamoyl]phenyl]-N-methyl-6-propyl-1-benzofuran-3-carboxamide
• PubChem CID: 130455036
• Molecular Formula: C41H36F2N4O4
• Molecular Weight: 686.76 g/mol
• Exact Mass: 686.27
• IUPAC Name: 2-(4-fluorophenyl)-5-[4-fluoro-3-[(3-phenylmethoxy-1-pyrimidin-2-ylcyclobutyl)carbamoyl]phenyl]-N-methyl-6-propyl-1-benzofuran-3-carboxamide
• SMILES: CCCc1cc2oc(-c3ccc(F)cc3)c(C(=O)NC)c2cc1-c1ccc(F)c(C(=O)NC2(c3ncccn3)CC(OCc3ccccc3)C2)c1
• InChI: InChI=1S/C41H36F2N4O4/c1-3-8-27-20-35-33(36(39(49)44-2)37(51-35)26-11-14-29(42)15-12-26)21-31(27)28-13-16-34(43)32(19-28)38(48)47-41(40-45-17-7-18-46-40)22-30(23-41)50-24-25-9-5-4-6-10-25/h4-7,9-21,30H,3,8,22-24H2,1-2H3,(H,44,49)(H,47,48)
• InChIKey: HCJFNXCMSNMBIL-UHFFFAOYSA-N
• XLogP: 8.15
• TPSA: 106.35 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	686.76
LogP ≤ 5	8.15
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-(4-fluorophenyl)-5-[4-fluoro-3-[(3-phenylmethoxy-1-pyrimidin-2-ylcyclobutyl)carbamoyl]phenyl]-N-methyl-6-propyl-1-benzofuran-3-carboxamide?

The IUPAC name of 2-(4-fluorophenyl)-5-[4-fluoro-3-[(3-phenylmethoxy-1-pyrimidin-2-ylcyclobutyl)carbamoyl]phenyl]-N-methyl-6-propyl-1-benzofuran-3-carboxamide (CID 130455036) is 2-(4-fluorophenyl)-5-[4-fluoro-3-[(3-phenylmethoxy-1-pyrimidin-2-ylcyclobutyl)carbamoyl]phenyl]-N-methyl-6-propyl-1-benzofuran-3-carboxamide.

What is the SMILES notation for 2-(4-fluorophenyl)-5-[4-fluoro-3-[(3-phenylmethoxy-1-pyrimidin-2-ylcyclobutyl)carbamoyl]phenyl]-N-methyl-6-propyl-1-benzofuran-3-carboxamide?

The canonical SMILES for 2-(4-fluorophenyl)-5-[4-fluoro-3-[(3-phenylmethoxy-1-pyrimidin-2-ylcyclobutyl)carbamoyl]phenyl]-N-methyl-6-propyl-1-benzofuran-3-carboxamide is CCCc1cc2oc(-c3ccc(F)cc3)c(C(=O)NC)c2cc1-c1ccc(F)c(C(=O)NC2(c3ncccn3)CC(OCc3ccccc3)C2)c1.

What is the InChIKey of 2-(4-fluorophenyl)-5-[4-fluoro-3-[(3-phenylmethoxy-1-pyrimidin-2-ylcyclobutyl)carbamoyl]phenyl]-N-methyl-6-propyl-1-benzofuran-3-carboxamide?

The InChIKey is HCJFNXCMSNMBIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H36F2N4O4/c1-3-8-27-20-35-33(36(39(49)44-2)37(51-35)26-11-14-29(42)15-12-26)21-31(27)28-13-16-34(43)32(19-28)38(48)47-41(40-45-17-7-18-46-40)22-30(23-41)50-24-25-9-5-4-6-10-25/h4-7,9-21,30H,3,8,22-24H2,1-2H3,(H,44,49)(H,47,48).

What are the key properties of 2-(4-fluorophenyl)-5-[4-fluoro-3-[(3-phenylmethoxy-1-pyrimidin-2-ylcyclobutyl)carbamoyl]phenyl]-N-methyl-6-propyl-1-benzofuran-3-carboxamide?

2-(4-fluorophenyl)-5-[4-fluoro-3-[(3-phenylmethoxy-1-pyrimidin-2-ylcyclobutyl)carbamoyl]phenyl]-N-methyl-6-propyl-1-benzofuran-3-carboxamide has a molecular weight of 686.76 g/mol, XLogP of 8.15, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(4-fluorophenyl)-5-[4-fluoro-3-[(3-phenylmethoxy-1-pyrimidin-2-ylcyclobutyl)carbamoyl]phenyl]-N-methyl-6-propyl-1-benzofuran-3-carboxamide is sourced from PubChem (CID 130455036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).