5-[5-[2-(1-bicyclo[1.1.1]pentanyl)acetyl]-4-fluoro-2-methylphenyl]-2-(4-fluorophenyl)-N-methyl-6-propyl-1-benzofuran-3-carboxamide

C33H31F2NO3 — CID 158796367

About 5-[5-[2-(1-bicyclo[1.1.1]pentanyl)acetyl]-4-fluoro-2-methylphenyl]-2-(4-fluorophenyl)-N-methyl-6-propyl-1-benzofuran-3-carboxamide

5-[5-[2-(1-bicyclo[1.1.1]pentanyl)acetyl]-4-fluoro-2-methylphenyl]-2-(4-fluorophenyl)-N-methyl-6-propyl-1-benzofuran-3-carboxamide (PubChem CID 158796367) has the molecular formula C33H31F2NO3 and a molecular weight of 527.61 g/mol. Its IUPAC name is 5-[5-[2-(1-bicyclo[1.1.1]pentanyl)acetyl]-4-fluoro-2-methylphenyl]-2-(4-fluorophenyl)-N-methyl-6-propyl-1-benzofuran-3-carboxamide.

Molecular Properties

• Compound Name: 5-[5-[2-(1-bicyclo[1.1.1]pentanyl)acetyl]-4-fluoro-2-methylphenyl]-2-(4-fluorophenyl)-N-methyl-6-propyl-1-benzofuran-3-carboxamide
• PubChem CID: 158796367
• Molecular Formula: C33H31F2NO3
• Molecular Weight: 527.61 g/mol
• Exact Mass: 527.23
• IUPAC Name: 5-[5-[2-(1-bicyclo[1.1.1]pentanyl)acetyl]-4-fluoro-2-methylphenyl]-2-(4-fluorophenyl)-N-methyl-6-propyl-1-benzofuran-3-carboxamide
• SMILES: CCCc1cc2oc(-c3ccc(F)cc3)c(C(=O)NC)c2cc1-c1cc(C(=O)CC23CC(C2)C3)c(F)cc1C
• InChI: InChI=1S/C33H31F2NO3/c1-4-5-21-11-29-26(30(32(38)36-3)31(39-29)20-6-8-22(34)9-7-20)13-24(21)23-12-25(27(35)10-18(23)2)28(37)17-33-14-19(15-33)16-33/h6-13,19H,4-5,14-17H2,1-3H3,(H,36,38)
• InChIKey: ISXIDUUZERNMPZ-UHFFFAOYSA-N
• XLogP: 8.04
• TPSA: 59.31 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	527.61
LogP ≤ 5	8.04
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 5-[5-[2-(1-bicyclo[1.1.1]pentanyl)acetyl]-4-fluoro-2-methylphenyl]-2-(4-fluorophenyl)-N-methyl-6-propyl-1-benzofuran-3-carboxamide?

The IUPAC name of 5-[5-[2-(1-bicyclo[1.1.1]pentanyl)acetyl]-4-fluoro-2-methylphenyl]-2-(4-fluorophenyl)-N-methyl-6-propyl-1-benzofuran-3-carboxamide (CID 158796367) is 5-[5-[2-(1-bicyclo[1.1.1]pentanyl)acetyl]-4-fluoro-2-methylphenyl]-2-(4-fluorophenyl)-N-methyl-6-propyl-1-benzofuran-3-carboxamide.

What is the SMILES notation for 5-[5-[2-(1-bicyclo[1.1.1]pentanyl)acetyl]-4-fluoro-2-methylphenyl]-2-(4-fluorophenyl)-N-methyl-6-propyl-1-benzofuran-3-carboxamide?

The canonical SMILES for 5-[5-[2-(1-bicyclo[1.1.1]pentanyl)acetyl]-4-fluoro-2-methylphenyl]-2-(4-fluorophenyl)-N-methyl-6-propyl-1-benzofuran-3-carboxamide is CCCc1cc2oc(-c3ccc(F)cc3)c(C(=O)NC)c2cc1-c1cc(C(=O)CC23CC(C2)C3)c(F)cc1C.

What is the InChIKey of 5-[5-[2-(1-bicyclo[1.1.1]pentanyl)acetyl]-4-fluoro-2-methylphenyl]-2-(4-fluorophenyl)-N-methyl-6-propyl-1-benzofuran-3-carboxamide?

The InChIKey is ISXIDUUZERNMPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H31F2NO3/c1-4-5-21-11-29-26(30(32(38)36-3)31(39-29)20-6-8-22(34)9-7-20)13-24(21)23-12-25(27(35)10-18(23)2)28(37)17-33-14-19(15-33)16-33/h6-13,19H,4-5,14-17H2,1-3H3,(H,36,38).

What are the key properties of 5-[5-[2-(1-bicyclo[1.1.1]pentanyl)acetyl]-4-fluoro-2-methylphenyl]-2-(4-fluorophenyl)-N-methyl-6-propyl-1-benzofuran-3-carboxamide?

5-[5-[2-(1-bicyclo[1.1.1]pentanyl)acetyl]-4-fluoro-2-methylphenyl]-2-(4-fluorophenyl)-N-methyl-6-propyl-1-benzofuran-3-carboxamide has a molecular weight of 527.61 g/mol, XLogP of 8.04, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[5-[2-(1-bicyclo[1.1.1]pentanyl)acetyl]-4-fluoro-2-methylphenyl]-2-(4-fluorophenyl)-N-methyl-6-propyl-1-benzofuran-3-carboxamide is sourced from PubChem (CID 158796367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).