2-(4-fluorophenyl)-5-[(3S)-1-[5-(4-fluorophenyl)-1,3-oxazol-2-yl]piperidin-3-yl]-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide

C32H30F2N4O5S — CID 87056136

About 2-(4-fluorophenyl)-5-[(3S)-1-[5-(4-fluorophenyl)-1,3-oxazol-2-yl]piperidin-3-yl]-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide

2-(4-fluorophenyl)-5-[(3S)-1-[5-(4-fluorophenyl)-1,3-oxazol-2-yl]piperidin-3-yl]-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide (PubChem CID 87056136) has the molecular formula C32H30F2N4O5S and a molecular weight of 620.68 g/mol. Its IUPAC name is 2-(4-fluorophenyl)-5-[(3S)-1-[5-(4-fluorophenyl)-1,3-oxazol-2-yl]piperidin-3-yl]-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide.

Molecular Properties

• Compound Name: 2-(4-fluorophenyl)-5-[(3S)-1-[5-(4-fluorophenyl)-1,3-oxazol-2-yl]piperidin-3-yl]-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide
• PubChem CID: 87056136
• Molecular Formula: C32H30F2N4O5S
• Molecular Weight: 620.68 g/mol
• Exact Mass: 620.19
• IUPAC Name: 2-(4-fluorophenyl)-5-[(3S)-1-[5-(4-fluorophenyl)-1,3-oxazol-2-yl]piperidin-3-yl]-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide
• SMILES: CNC(=O)c1c(-c2ccc(F)cc2)oc2cc(N(C)S(C)(=O)=O)c([C@@H]3CCCN(c4ncc(-c5ccc(F)cc5)o4)C3)cc12
• InChI: InChI=1S/C32H30F2N4O5S/c1-35-31(39)29-25-15-24(21-5-4-14-38(18-21)32-36-17-28(43-32)19-6-10-22(33)11-7-19)26(37(2)44(3,40)41)16-27(25)42-30(29)20-8-12-23(34)13-9-20/h6-13,15-17,21H,4-5,14,18H2,1-3H3,(H,35,39)/t21-/m1/s1
• InChIKey: VCUFVMJYNJDHKL-OAQYLSRUSA-N
• XLogP: 6.17
• TPSA: 108.89 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	620.68
LogP ≤ 5	6.17
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-(4-fluorophenyl)-5-[(3S)-1-[5-(4-fluorophenyl)-1,3-oxazol-2-yl]piperidin-3-yl]-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide?

The IUPAC name of 2-(4-fluorophenyl)-5-[(3S)-1-[5-(4-fluorophenyl)-1,3-oxazol-2-yl]piperidin-3-yl]-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide (CID 87056136) is 2-(4-fluorophenyl)-5-[(3S)-1-[5-(4-fluorophenyl)-1,3-oxazol-2-yl]piperidin-3-yl]-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide.

What is the SMILES notation for 2-(4-fluorophenyl)-5-[(3S)-1-[5-(4-fluorophenyl)-1,3-oxazol-2-yl]piperidin-3-yl]-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide?

The canonical SMILES for 2-(4-fluorophenyl)-5-[(3S)-1-[5-(4-fluorophenyl)-1,3-oxazol-2-yl]piperidin-3-yl]-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide is CNC(=O)c1c(-c2ccc(F)cc2)oc2cc(N(C)S(C)(=O)=O)c([C@@H]3CCCN(c4ncc(-c5ccc(F)cc5)o4)C3)cc12.

What is the InChIKey of 2-(4-fluorophenyl)-5-[(3S)-1-[5-(4-fluorophenyl)-1,3-oxazol-2-yl]piperidin-3-yl]-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide?

The InChIKey is VCUFVMJYNJDHKL-OAQYLSRUSA-N. The full InChI is InChI=1S/C32H30F2N4O5S/c1-35-31(39)29-25-15-24(21-5-4-14-38(18-21)32-36-17-28(43-32)19-6-10-22(33)11-7-19)26(37(2)44(3,40)41)16-27(25)42-30(29)20-8-12-23(34)13-9-20/h6-13,15-17,21H,4-5,14,18H2,1-3H3,(H,35,39)/t21-/m1/s1.

What are the key properties of 2-(4-fluorophenyl)-5-[(3S)-1-[5-(4-fluorophenyl)-1,3-oxazol-2-yl]piperidin-3-yl]-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide?

2-(4-fluorophenyl)-5-[(3S)-1-[5-(4-fluorophenyl)-1,3-oxazol-2-yl]piperidin-3-yl]-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide has a molecular weight of 620.68 g/mol, XLogP of 6.17, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(4-fluorophenyl)-5-[(3S)-1-[5-(4-fluorophenyl)-1,3-oxazol-2-yl]piperidin-3-yl]-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide is sourced from PubChem (CID 87056136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).