6-(dimethylamino)-5-[(3S)-1-(5-fluoro-1,3-benzoxazol-2-yl)piperidin-3-yl]-2-(4-fluorophenyl)-N-methyl-1-benzofuran-3-carboxamide

C30H28F2N4O3 — CID 144763882

About 6-(dimethylamino)-5-[(3S)-1-(5-fluoro-1,3-benzoxazol-2-yl)piperidin-3-yl]-2-(4-fluorophenyl)-N-methyl-1-benzofuran-3-carboxamide

6-(dimethylamino)-5-[(3S)-1-(5-fluoro-1,3-benzoxazol-2-yl)piperidin-3-yl]-2-(4-fluorophenyl)-N-methyl-1-benzofuran-3-carboxamide (PubChem CID 144763882) has the molecular formula C30H28F2N4O3 and a molecular weight of 530.58 g/mol. Its IUPAC name is 6-(dimethylamino)-5-[(3S)-1-(5-fluoro-1,3-benzoxazol-2-yl)piperidin-3-yl]-2-(4-fluorophenyl)-N-methyl-1-benzofuran-3-carboxamide.

Molecular Properties

• Compound Name: 6-(dimethylamino)-5-[(3S)-1-(5-fluoro-1,3-benzoxazol-2-yl)piperidin-3-yl]-2-(4-fluorophenyl)-N-methyl-1-benzofuran-3-carboxamide
• PubChem CID: 144763882
• Molecular Formula: C30H28F2N4O3
• Molecular Weight: 530.58 g/mol
• Exact Mass: 530.21
• IUPAC Name: 6-(dimethylamino)-5-[(3S)-1-(5-fluoro-1,3-benzoxazol-2-yl)piperidin-3-yl]-2-(4-fluorophenyl)-N-methyl-1-benzofuran-3-carboxamide
• SMILES: CNC(=O)c1c(-c2ccc(F)cc2)oc2cc(N(C)C)c([C@@H]3CCCN(c4nc5cc(F)ccc5o4)C3)cc12
• InChI: InChI=1S/C30H28F2N4O3/c1-33-29(37)27-22-14-21(24(35(2)3)15-26(22)38-28(27)17-6-8-19(31)9-7-17)18-5-4-12-36(16-18)30-34-23-13-20(32)10-11-25(23)39-30/h6-11,13-15,18H,4-5,12,16H2,1-3H3,(H,33,37)/t18-/m1/s1
• InChIKey: USLMREIDRNGZRK-GOSISDBHSA-N
• XLogP: 6.33
• TPSA: 74.75 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	530.58
LogP ≤ 5	6.33
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 6-(dimethylamino)-5-[(3S)-1-(5-fluoro-1,3-benzoxazol-2-yl)piperidin-3-yl]-2-(4-fluorophenyl)-N-methyl-1-benzofuran-3-carboxamide (CID 144763882) is 6-(dimethylamino)-5-[(3S)-1-(5-fluoro-1,3-benzoxazol-2-yl)piperidin-3-yl]-2-(4-fluorophenyl)-N-methyl-1-benzofuran-3-carboxamide.

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

The canonical SMILES for 6-(dimethylamino)-5-[(3S)-1-(5-fluoro-1,3-benzoxazol-2-yl)piperidin-3-yl]-2-(4-fluorophenyl)-N-methyl-1-benzofuran-3-carboxamide is CNC(=O)c1c(-c2ccc(F)cc2)oc2cc(N(C)C)c([C@@H]3CCCN(c4nc5cc(F)ccc5o4)C3)cc12.

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

The InChIKey is USLMREIDRNGZRK-GOSISDBHSA-N. The full InChI is InChI=1S/C30H28F2N4O3/c1-33-29(37)27-22-14-21(24(35(2)3)15-26(22)38-28(27)17-6-8-19(31)9-7-17)18-5-4-12-36(16-18)30-34-23-13-20(32)10-11-25(23)39-30/h6-11,13-15,18H,4-5,12,16H2,1-3H3,(H,33,37)/t18-/m1/s1.

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

6-(dimethylamino)-5-[(3S)-1-(5-fluoro-1,3-benzoxazol-2-yl)piperidin-3-yl]-2-(4-fluorophenyl)-N-methyl-1-benzofuran-3-carboxamide has a molecular weight of 530.58 g/mol, XLogP of 6.33, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 6-(dimethylamino)-5-[(3S)-1-(5-fluoro-1,3-benzoxazol-2-yl)piperidin-3-yl]-2-(4-fluorophenyl)-N-methyl-1-benzofuran-3-carboxamide is sourced from PubChem (CID 144763882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).