[2-[4-[2-[[(6-chloro-1,3-benzoxazol-2-yl)amino]methyl]-1-(3-fluoro-4-methyl-2-pyrimidin-2-ylbenzoyl)-3-methylpiperidin-4-yl]pyrimidin-2-yl]-3-fluoro-4-methylphenyl]-[2-[[(5-chloro-1,3-benzoxazol-2-yl)amino]methyl]-3-methylpiperidin-1-yl]methanone

C52H48Cl2F2N10O4 — CID 123924562

About [2-[4-[2-[[(6-chloro-1,3-benzoxazol-2-yl)amino]methyl]-1-(3-fluoro-4-methyl-2-pyrimidin-2-ylbenzoyl)-3-methylpiperidin-4-yl]pyrimidin-2-yl]-3-fluoro-4-methylphenyl]-[2-[[(5-chloro-1,3-benzoxazol-2-yl)amino]methyl]-3-methylpiperidin-1-yl]methanone

[2-[4-[2-[[(6-chloro-1,3-benzoxazol-2-yl)amino]methyl]-1-(3-fluoro-4-methyl-2-pyrimidin-2-ylbenzoyl)-3-methylpiperidin-4-yl]pyrimidin-2-yl]-3-fluoro-4-methylphenyl]-[2-[[(5-chloro-1,3-benzoxazol-2-yl)amino]methyl]-3-methylpiperidin-1-yl]methanone (PubChem CID 123924562) has the molecular formula C52H48Cl2F2N10O4 and a molecular weight of 985.92 g/mol. Its IUPAC name is [2-[4-[2-[[(6-chloro-1,3-benzoxazol-2-yl)amino]methyl]-1-(3-fluoro-4-methyl-2-pyrimidin-2-ylbenzoyl)-3-methylpiperidin-4-yl]pyrimidin-2-yl]-3-fluoro-4-methylphenyl]-[2-[[(5-chloro-1,3-benzoxazol-2-yl)amino]methyl]-3-methylpiperidin-1-yl]methanone.

Molecular Properties

• Compound Name: [2-[4-[2-[[(6-chloro-1,3-benzoxazol-2-yl)amino]methyl]-1-(3-fluoro-4-methyl-2-pyrimidin-2-ylbenzoyl)-3-methylpiperidin-4-yl]pyrimidin-2-yl]-3-fluoro-4-methylphenyl]-[2-[[(5-chloro-1,3-benzoxazol-2-yl)amino]methyl]-3-methylpiperidin-1-yl]methanone
• PubChem CID: 123924562
• Molecular Formula: C52H48Cl2F2N10O4
• Molecular Weight: 985.92 g/mol
• Exact Mass: 984.32
• IUPAC Name: [2-[4-[2-[[(6-chloro-1,3-benzoxazol-2-yl)amino]methyl]-1-(3-fluoro-4-methyl-2-pyrimidin-2-ylbenzoyl)-3-methylpiperidin-4-yl]pyrimidin-2-yl]-3-fluoro-4-methylphenyl]-[2-[[(5-chloro-1,3-benzoxazol-2-yl)amino]methyl]-3-methylpiperidin-1-yl]methanone
• SMILES: Cc1ccc(C(=O)N2CCCC(C)C2CNc2nc3cc(Cl)ccc3o2)c(-c2nccc(C3CCN(C(=O)c4ccc(C)c(F)c4-c4ncccn4)C(CNc4nc5ccc(Cl)cc5o4)C3C)n2)c1F
• InChI: InChI=1S/C52H48Cl2F2N10O4/c1-27-7-5-21-65(39(27)25-60-52-64-38-23-31(53)11-15-41(38)69-52)49(67)35-13-9-29(3)46(56)44(35)48-59-20-16-36(62-48)33-17-22-66(40(30(33)4)26-61-51-63-37-14-10-32(54)24-42(37)70-51)50(68)34-12-8-28(2)45(55)43(34)47-57-18-6-19-58-47/h6,8-16,18-20,23-24,27,30,33,39-40H,5,7,17,21-22,25-26H2,1-4H3,(H,60,64)(H,61,63)
• InChIKey: XASJFDVCEMNTBH-UHFFFAOYSA-N
• XLogP: 11.18
• TPSA: 168.30 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 11
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	985.92
LogP ≤ 5	11.18
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of [2-[4-[2-[[(6-chloro-1,3-benzoxazol-2-yl)amino]methyl]-1-(3-fluoro-4-methyl-2-pyrimidin-2-ylbenzoyl)-3-methylpiperidin-4-yl]pyrimidin-2-yl]-3-fluoro-4-methylphenyl]-[2-[[(5-chloro-1,3-benzoxazol-2-yl)amino]methyl]-3-methylpiperidin-1-yl]methanone?

The IUPAC name of [2-[4-[2-[[(6-chloro-1,3-benzoxazol-2-yl)amino]methyl]-1-(3-fluoro-4-methyl-2-pyrimidin-2-ylbenzoyl)-3-methylpiperidin-4-yl]pyrimidin-2-yl]-3-fluoro-4-methylphenyl]-[2-[[(5-chloro-1,3-benzoxazol-2-yl)amino]methyl]-3-methylpiperidin-1-yl]methanone (CID 123924562) is [2-[4-[2-[[(6-chloro-1,3-benzoxazol-2-yl)amino]methyl]-1-(3-fluoro-4-methyl-2-pyrimidin-2-ylbenzoyl)-3-methylpiperidin-4-yl]pyrimidin-2-yl]-3-fluoro-4-methylphenyl]-[2-[[(5-chloro-1,3-benzoxazol-2-yl)amino]methyl]-3-methylpiperidin-1-yl]methanone.

What is the SMILES notation for [2-[4-[2-[[(6-chloro-1,3-benzoxazol-2-yl)amino]methyl]-1-(3-fluoro-4-methyl-2-pyrimidin-2-ylbenzoyl)-3-methylpiperidin-4-yl]pyrimidin-2-yl]-3-fluoro-4-methylphenyl]-[2-[[(5-chloro-1,3-benzoxazol-2-yl)amino]methyl]-3-methylpiperidin-1-yl]methanone?

The canonical SMILES for [2-[4-[2-[[(6-chloro-1,3-benzoxazol-2-yl)amino]methyl]-1-(3-fluoro-4-methyl-2-pyrimidin-2-ylbenzoyl)-3-methylpiperidin-4-yl]pyrimidin-2-yl]-3-fluoro-4-methylphenyl]-[2-[[(5-chloro-1,3-benzoxazol-2-yl)amino]methyl]-3-methylpiperidin-1-yl]methanone is Cc1ccc(C(=O)N2CCCC(C)C2CNc2nc3cc(Cl)ccc3o2)c(-c2nccc(C3CCN(C(=O)c4ccc(C)c(F)c4-c4ncccn4)C(CNc4nc5ccc(Cl)cc5o4)C3C)n2)c1F.

What is the InChIKey of [2-[4-[2-[[(6-chloro-1,3-benzoxazol-2-yl)amino]methyl]-1-(3-fluoro-4-methyl-2-pyrimidin-2-ylbenzoyl)-3-methylpiperidin-4-yl]pyrimidin-2-yl]-3-fluoro-4-methylphenyl]-[2-[[(5-chloro-1,3-benzoxazol-2-yl)amino]methyl]-3-methylpiperidin-1-yl]methanone?

The InChIKey is XASJFDVCEMNTBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H48Cl2F2N10O4/c1-27-7-5-21-65(39(27)25-60-52-64-38-23-31(53)11-15-41(38)69-52)49(67)35-13-9-29(3)46(56)44(35)48-59-20-16-36(62-48)33-17-22-66(40(30(33)4)26-61-51-63-37-14-10-32(54)24-42(37)70-51)50(68)34-12-8-28(2)45(55)43(34)47-57-18-6-19-58-47/h6,8-16,18-20,23-24,27,30,33,39-40H,5,7,17,21-22,25-26H2,1-4H3,(H,60,64)(H,61,63).

What are the key properties of [2-[4-[2-[[(6-chloro-1,3-benzoxazol-2-yl)amino]methyl]-1-(3-fluoro-4-methyl-2-pyrimidin-2-ylbenzoyl)-3-methylpiperidin-4-yl]pyrimidin-2-yl]-3-fluoro-4-methylphenyl]-[2-[[(5-chloro-1,3-benzoxazol-2-yl)amino]methyl]-3-methylpiperidin-1-yl]methanone?

[2-[4-[2-[[(6-chloro-1,3-benzoxazol-2-yl)amino]methyl]-1-(3-fluoro-4-methyl-2-pyrimidin-2-ylbenzoyl)-3-methylpiperidin-4-yl]pyrimidin-2-yl]-3-fluoro-4-methylphenyl]-[2-[[(5-chloro-1,3-benzoxazol-2-yl)amino]methyl]-3-methylpiperidin-1-yl]methanone has a molecular weight of 985.92 g/mol, XLogP of 11.18, 11 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[4-[2-[[(6-chloro-1,3-benzoxazol-2-yl)amino]methyl]-1-(3-fluoro-4-methyl-2-pyrimidin-2-ylbenzoyl)-3-methylpiperidin-4-yl]pyrimidin-2-yl]-3-fluoro-4-methylphenyl]-[2-[[(5-chloro-1,3-benzoxazol-2-yl)amino]methyl]-3-methylpiperidin-1-yl]methanone is sourced from PubChem (CID 123924562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).