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

C46H52Cl2N8O6 — CID 146279918

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

N-[3-chloro-5-[[3-[4-[(3-chloro-2-pyridinyl)-[(3R)-piperidin-3-yl]carbamoyl]phenyl]-4-methoxy-5-methyl-4H-1,2-oxazol-5-yl]methyl]-2-pyridinyl]-4-[(4R)-4-methoxy-5,5-dimethyl-4H-1,2-oxazol-3-yl]-N-[(3R)-piperidin-3-yl]benzamide (PubChem CID 146279918) has the molecular formula C46H52Cl2N8O6 and a molecular weight of 883.88 g/mol. Its IUPAC name is N-[3-chloro-5-[[3-[4-[(3-chloro-2-pyridinyl)-[(3R)-piperidin-3-yl]carbamoyl]phenyl]-4-methoxy-5-methyl-4H-1,2-oxazol-5-yl]methyl]-2-pyridinyl]-4-[(4R)-4-methoxy-5,5-dimethyl-4H-1,2-oxazol-3-yl]-N-[(3R)-piperidin-3-yl]benzamide.

Molecular Properties

• Compound Name: N-[3-chloro-5-[[3-[4-[(3-chloro-2-pyridinyl)-[(3R)-piperidin-3-yl]carbamoyl]phenyl]-4-methoxy-5-methyl-4H-1,2-oxazol-5-yl]methyl]-2-pyridinyl]-4-[(4R)-4-methoxy-5,5-dimethyl-4H-1,2-oxazol-3-yl]-N-[(3R)-piperidin-3-yl]benzamide
• PubChem CID: 146279918
• Molecular Formula: C46H52Cl2N8O6
• Molecular Weight: 883.88 g/mol
• Exact Mass: 882.34
• IUPAC Name: N-[3-chloro-5-[[3-[4-[(3-chloro-2-pyridinyl)-[(3R)-piperidin-3-yl]carbamoyl]phenyl]-4-methoxy-5-methyl-4H-1,2-oxazol-5-yl]methyl]-2-pyridinyl]-4-[(4R)-4-methoxy-5,5-dimethyl-4H-1,2-oxazol-3-yl]-N-[(3R)-piperidin-3-yl]benzamide
• SMILES: COC1C(c2ccc(C(=O)N(c3ncccc3Cl)[C@@H]3CCCNC3)cc2)=NOC1(C)Cc1cnc(N(C(=O)c2ccc(C3=NOC(C)(C)[C@@H]3OC)cc2)[C@@H]2CCCNC2)c(Cl)c1
• InChI: InChI=1S/C46H52Cl2N8O6/c1-45(2)39(59-4)37(53-61-45)29-12-16-32(17-13-29)44(58)56(34-10-7-21-50-27-34)42-36(48)23-28(25-52-42)24-46(3)40(60-5)38(54-62-46)30-14-18-31(19-15-30)43(57)55(33-9-6-20-49-26-33)41-35(47)11-8-22-51-41/h8,11-19,22-23,25,33-34,39-40,49-50H,6-7,9-10,20-21,24,26-27H2,1-5H3/t33-,34-,39-,40?,46?/m1/s1
• InChIKey: ZXXCIIIFMNAYND-RKFVKLJYSA-N
• XLogP: 6.86
• TPSA: 152.10 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 12
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	883.88
LogP ≤ 5	6.86
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

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

The IUPAC name of N-[3-chloro-5-[[3-[4-[(3-chloro-2-pyridinyl)-[(3R)-piperidin-3-yl]carbamoyl]phenyl]-4-methoxy-5-methyl-4H-1,2-oxazol-5-yl]methyl]-2-pyridinyl]-4-[(4R)-4-methoxy-5,5-dimethyl-4H-1,2-oxazol-3-yl]-N-[(3R)-piperidin-3-yl]benzamide (CID 146279918) is N-[3-chloro-5-[[3-[4-[(3-chloro-2-pyridinyl)-[(3R)-piperidin-3-yl]carbamoyl]phenyl]-4-methoxy-5-methyl-4H-1,2-oxazol-5-yl]methyl]-2-pyridinyl]-4-[(4R)-4-methoxy-5,5-dimethyl-4H-1,2-oxazol-3-yl]-N-[(3R)-piperidin-3-yl]benzamide.

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

The canonical SMILES for N-[3-chloro-5-[[3-[4-[(3-chloro-2-pyridinyl)-[(3R)-piperidin-3-yl]carbamoyl]phenyl]-4-methoxy-5-methyl-4H-1,2-oxazol-5-yl]methyl]-2-pyridinyl]-4-[(4R)-4-methoxy-5,5-dimethyl-4H-1,2-oxazol-3-yl]-N-[(3R)-piperidin-3-yl]benzamide is COC1C(c2ccc(C(=O)N(c3ncccc3Cl)[C@@H]3CCCNC3)cc2)=NOC1(C)Cc1cnc(N(C(=O)c2ccc(C3=NOC(C)(C)[C@@H]3OC)cc2)[C@@H]2CCCNC2)c(Cl)c1.

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

The InChIKey is ZXXCIIIFMNAYND-RKFVKLJYSA-N. The full InChI is InChI=1S/C46H52Cl2N8O6/c1-45(2)39(59-4)37(53-61-45)29-12-16-32(17-13-29)44(58)56(34-10-7-21-50-27-34)42-36(48)23-28(25-52-42)24-46(3)40(60-5)38(54-62-46)30-14-18-31(19-15-30)43(57)55(33-9-6-20-49-26-33)41-35(47)11-8-22-51-41/h8,11-19,22-23,25,33-34,39-40,49-50H,6-7,9-10,20-21,24,26-27H2,1-5H3/t33-,34-,39-,40?,46?/m1/s1.

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

N-[3-chloro-5-[[3-[4-[(3-chloro-2-pyridinyl)-[(3R)-piperidin-3-yl]carbamoyl]phenyl]-4-methoxy-5-methyl-4H-1,2-oxazol-5-yl]methyl]-2-pyridinyl]-4-[(4R)-4-methoxy-5,5-dimethyl-4H-1,2-oxazol-3-yl]-N-[(3R)-piperidin-3-yl]benzamide has a molecular weight of 883.88 g/mol, XLogP of 6.86, 12 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-chloro-5-[[3-[4-[(3-chloro-2-pyridinyl)-[(3R)-piperidin-3-yl]carbamoyl]phenyl]-4-methoxy-5-methyl-4H-1,2-oxazol-5-yl]methyl]-2-pyridinyl]-4-[(4R)-4-methoxy-5,5-dimethyl-4H-1,2-oxazol-3-yl]-N-[(3R)-piperidin-3-yl]benzamide is sourced from PubChem (CID 146279918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).