4-(5,5-dimethyl-4-oxo-1,2-oxazol-3-yl)-2-fluoro-N-[5-[[4-hydroxy-5-methyl-3-[4-[(3-methyl-2-pyridinyl)-[(3R)-piperidin-3-yl]carbamoyl]phenyl]-4H-1,2-oxazol-5-yl]methyl]-3-methyl-2-pyridinyl]-N-[(3R)-piperidin-3-yl]benzamide

C46H51FN8O6 — CID 146279923

About 4-(5,5-dimethyl-4-oxo-1,2-oxazol-3-yl)-2-fluoro-N-[5-[[4-hydroxy-5-methyl-3-[4-[(3-methyl-2-pyridinyl)-[(3R)-piperidin-3-yl]carbamoyl]phenyl]-4H-1,2-oxazol-5-yl]methyl]-3-methyl-2-pyridinyl]-N-[(3R)-piperidin-3-yl]benzamide

4-(5,5-dimethyl-4-oxo-1,2-oxazol-3-yl)-2-fluoro-N-[5-[[4-hydroxy-5-methyl-3-[4-[(3-methyl-2-pyridinyl)-[(3R)-piperidin-3-yl]carbamoyl]phenyl]-4H-1,2-oxazol-5-yl]methyl]-3-methyl-2-pyridinyl]-N-[(3R)-piperidin-3-yl]benzamide (PubChem CID 146279923) has the molecular formula C46H51FN8O6 and a molecular weight of 830.96 g/mol. Its IUPAC name is 4-(5,5-dimethyl-4-oxo-1,2-oxazol-3-yl)-2-fluoro-N-[5-[[4-hydroxy-5-methyl-3-[4-[(3-methyl-2-pyridinyl)-[(3R)-piperidin-3-yl]carbamoyl]phenyl]-4H-1,2-oxazol-5-yl]methyl]-3-methyl-2-pyridinyl]-N-[(3R)-piperidin-3-yl]benzamide.

Molecular Properties

• Compound Name: 4-(5,5-dimethyl-4-oxo-1,2-oxazol-3-yl)-2-fluoro-N-[5-[[4-hydroxy-5-methyl-3-[4-[(3-methyl-2-pyridinyl)-[(3R)-piperidin-3-yl]carbamoyl]phenyl]-4H-1,2-oxazol-5-yl]methyl]-3-methyl-2-pyridinyl]-N-[(3R)-piperidin-3-yl]benzamide
• PubChem CID: 146279923
• Molecular Formula: C46H51FN8O6
• Molecular Weight: 830.96 g/mol
• Exact Mass: 830.39
• IUPAC Name: 4-(5,5-dimethyl-4-oxo-1,2-oxazol-3-yl)-2-fluoro-N-[5-[[4-hydroxy-5-methyl-3-[4-[(3-methyl-2-pyridinyl)-[(3R)-piperidin-3-yl]carbamoyl]phenyl]-4H-1,2-oxazol-5-yl]methyl]-3-methyl-2-pyridinyl]-N-[(3R)-piperidin-3-yl]benzamide
• SMILES: Cc1cccnc1N(C(=O)c1ccc(C2=NOC(C)(Cc3cnc(N(C(=O)c4ccc(C5=NOC(C)(C)C5=O)cc4F)[C@@H]4CCCNC4)c(C)c3)C2O)cc1)[C@@H]1CCCNC1
• InChI: InChI=1S/C46H51FN8O6/c1-27-9-6-20-50-41(27)54(33-10-7-18-48-25-33)43(58)31-14-12-30(13-15-31)37-40(57)46(5,61-53-37)23-29-21-28(2)42(51-24-29)55(34-11-8-19-49-26-34)44(59)35-17-16-32(22-36(35)47)38-39(56)45(3,4)60-52-38/h6,9,12-17,20-22,24,33-34,40,48-49,57H,7-8,10-11,18-19,23,25-26H2,1-5H3/t33-,34-,40?,46?/m1/s1
• InChIKey: WKZYSWCYGNLJPL-YTEQSXBCSA-N
• XLogP: 5.21
• TPSA: 170.94 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 10
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	830.96
LogP ≤ 5	5.21
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of 4-(5,5-dimethyl-4-oxo-1,2-oxazol-3-yl)-2-fluoro-N-[5-[[4-hydroxy-5-methyl-3-[4-[(3-methyl-2-pyridinyl)-[(3R)-piperidin-3-yl]carbamoyl]phenyl]-4H-1,2-oxazol-5-yl]methyl]-3-methyl-2-pyridinyl]-N-[(3R)-piperidin-3-yl]benzamide?

The IUPAC name of 4-(5,5-dimethyl-4-oxo-1,2-oxazol-3-yl)-2-fluoro-N-[5-[[4-hydroxy-5-methyl-3-[4-[(3-methyl-2-pyridinyl)-[(3R)-piperidin-3-yl]carbamoyl]phenyl]-4H-1,2-oxazol-5-yl]methyl]-3-methyl-2-pyridinyl]-N-[(3R)-piperidin-3-yl]benzamide (CID 146279923) is 4-(5,5-dimethyl-4-oxo-1,2-oxazol-3-yl)-2-fluoro-N-[5-[[4-hydroxy-5-methyl-3-[4-[(3-methyl-2-pyridinyl)-[(3R)-piperidin-3-yl]carbamoyl]phenyl]-4H-1,2-oxazol-5-yl]methyl]-3-methyl-2-pyridinyl]-N-[(3R)-piperidin-3-yl]benzamide.

What is the SMILES notation for 4-(5,5-dimethyl-4-oxo-1,2-oxazol-3-yl)-2-fluoro-N-[5-[[4-hydroxy-5-methyl-3-[4-[(3-methyl-2-pyridinyl)-[(3R)-piperidin-3-yl]carbamoyl]phenyl]-4H-1,2-oxazol-5-yl]methyl]-3-methyl-2-pyridinyl]-N-[(3R)-piperidin-3-yl]benzamide?

The canonical SMILES for 4-(5,5-dimethyl-4-oxo-1,2-oxazol-3-yl)-2-fluoro-N-[5-[[4-hydroxy-5-methyl-3-[4-[(3-methyl-2-pyridinyl)-[(3R)-piperidin-3-yl]carbamoyl]phenyl]-4H-1,2-oxazol-5-yl]methyl]-3-methyl-2-pyridinyl]-N-[(3R)-piperidin-3-yl]benzamide is Cc1cccnc1N(C(=O)c1ccc(C2=NOC(C)(Cc3cnc(N(C(=O)c4ccc(C5=NOC(C)(C)C5=O)cc4F)[C@@H]4CCCNC4)c(C)c3)C2O)cc1)[C@@H]1CCCNC1.

What is the InChIKey of 4-(5,5-dimethyl-4-oxo-1,2-oxazol-3-yl)-2-fluoro-N-[5-[[4-hydroxy-5-methyl-3-[4-[(3-methyl-2-pyridinyl)-[(3R)-piperidin-3-yl]carbamoyl]phenyl]-4H-1,2-oxazol-5-yl]methyl]-3-methyl-2-pyridinyl]-N-[(3R)-piperidin-3-yl]benzamide?

The InChIKey is WKZYSWCYGNLJPL-YTEQSXBCSA-N. The full InChI is InChI=1S/C46H51FN8O6/c1-27-9-6-20-50-41(27)54(33-10-7-18-48-25-33)43(58)31-14-12-30(13-15-31)37-40(57)46(5,61-53-37)23-29-21-28(2)42(51-24-29)55(34-11-8-19-49-26-34)44(59)35-17-16-32(22-36(35)47)38-39(56)45(3,4)60-52-38/h6,9,12-17,20-22,24,33-34,40,48-49,57H,7-8,10-11,18-19,23,25-26H2,1-5H3/t33-,34-,40?,46?/m1/s1.

What are the key properties of 4-(5,5-dimethyl-4-oxo-1,2-oxazol-3-yl)-2-fluoro-N-[5-[[4-hydroxy-5-methyl-3-[4-[(3-methyl-2-pyridinyl)-[(3R)-piperidin-3-yl]carbamoyl]phenyl]-4H-1,2-oxazol-5-yl]methyl]-3-methyl-2-pyridinyl]-N-[(3R)-piperidin-3-yl]benzamide?

4-(5,5-dimethyl-4-oxo-1,2-oxazol-3-yl)-2-fluoro-N-[5-[[4-hydroxy-5-methyl-3-[4-[(3-methyl-2-pyridinyl)-[(3R)-piperidin-3-yl]carbamoyl]phenyl]-4H-1,2-oxazol-5-yl]methyl]-3-methyl-2-pyridinyl]-N-[(3R)-piperidin-3-yl]benzamide has a molecular weight of 830.96 g/mol, XLogP of 5.21, 10 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(5,5-dimethyl-4-oxo-1,2-oxazol-3-yl)-2-fluoro-N-[5-[[4-hydroxy-5-methyl-3-[4-[(3-methyl-2-pyridinyl)-[(3R)-piperidin-3-yl]carbamoyl]phenyl]-4H-1,2-oxazol-5-yl]methyl]-3-methyl-2-pyridinyl]-N-[(3R)-piperidin-3-yl]benzamide is sourced from PubChem (CID 146279923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).