[5-methyl-2-[2-[[3-methyl-1-[5-methyl-2-(3-methylpyrazol-1-yl)benzoyl]-2-[[[5-(trifluoromethyl)-2-pyridinyl]amino]methyl]piperidin-4-yl]methyl]-4-pyridinyl]phenyl]-[3-methyl-2-[[[5-(trifluoromethyl)-2-pyridinyl]amino]methyl]piperidin-1-yl]methanone

C52H55F6N9O2 — CID 123407128

About [5-methyl-2-[2-[[3-methyl-1-[5-methyl-2-(3-methylpyrazol-1-yl)benzoyl]-2-[[[5-(trifluoromethyl)-2-pyridinyl]amino]methyl]piperidin-4-yl]methyl]-4-pyridinyl]phenyl]-[3-methyl-2-[[[5-(trifluoromethyl)-2-pyridinyl]amino]methyl]piperidin-1-yl]methanone

[5-methyl-2-[2-[[3-methyl-1-[5-methyl-2-(3-methylpyrazol-1-yl)benzoyl]-2-[[[5-(trifluoromethyl)-2-pyridinyl]amino]methyl]piperidin-4-yl]methyl]-4-pyridinyl]phenyl]-[3-methyl-2-[[[5-(trifluoromethyl)-2-pyridinyl]amino]methyl]piperidin-1-yl]methanone (PubChem CID 123407128) has the molecular formula C52H55F6N9O2 and a molecular weight of 952.06 g/mol. Its IUPAC name is [5-methyl-2-[2-[[3-methyl-1-[5-methyl-2-(3-methylpyrazol-1-yl)benzoyl]-2-[[[5-(trifluoromethyl)-2-pyridinyl]amino]methyl]piperidin-4-yl]methyl]-4-pyridinyl]phenyl]-[3-methyl-2-[[[5-(trifluoromethyl)-2-pyridinyl]amino]methyl]piperidin-1-yl]methanone.

Molecular Properties

• Compound Name: [5-methyl-2-[2-[[3-methyl-1-[5-methyl-2-(3-methylpyrazol-1-yl)benzoyl]-2-[[[5-(trifluoromethyl)-2-pyridinyl]amino]methyl]piperidin-4-yl]methyl]-4-pyridinyl]phenyl]-[3-methyl-2-[[[5-(trifluoromethyl)-2-pyridinyl]amino]methyl]piperidin-1-yl]methanone
• PubChem CID: 123407128
• Molecular Formula: C52H55F6N9O2
• Molecular Weight: 952.06 g/mol
• Exact Mass: 951.44
• IUPAC Name: [5-methyl-2-[2-[[3-methyl-1-[5-methyl-2-(3-methylpyrazol-1-yl)benzoyl]-2-[[[5-(trifluoromethyl)-2-pyridinyl]amino]methyl]piperidin-4-yl]methyl]-4-pyridinyl]phenyl]-[3-methyl-2-[[[5-(trifluoromethyl)-2-pyridinyl]amino]methyl]piperidin-1-yl]methanone
• SMILES: Cc1ccc(-c2ccnc(CC3CCN(C(=O)c4cc(C)ccc4-n4ccc(C)n4)C(CNc4ccc(C(F)(F)F)cn4)C3C)c2)c(C(=O)N2CCCC(C)C2CNc2ccc(C(F)(F)F)cn2)c1
• InChI: InChI=1S/C52H55F6N9O2/c1-31-8-12-41(42(23-31)49(68)65-20-6-7-33(3)45(65)29-62-47-14-10-38(27-60-47)51(53,54)55)37-16-19-59-40(26-37)25-36-18-21-66(46(35(36)5)30-63-48-15-11-39(28-61-48)52(56,57)58)50(69)43-24-32(2)9-13-44(43)67-22-17-34(4)64-67/h8-17,19,22-24,26-28,33,35-36,45-46H,6-7,18,20-21,25,29-30H2,1-5H3,(H,60,62)(H,61,63)
• InChIKey: HPUUMIKLYIHXDJ-UHFFFAOYSA-N
• XLogP: 10.86
• TPSA: 121.17 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 12
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	952.06
LogP ≤ 5	10.86
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of [5-methyl-2-[2-[[3-methyl-1-[5-methyl-2-(3-methylpyrazol-1-yl)benzoyl]-2-[[[5-(trifluoromethyl)-2-pyridinyl]amino]methyl]piperidin-4-yl]methyl]-4-pyridinyl]phenyl]-[3-methyl-2-[[[5-(trifluoromethyl)-2-pyridinyl]amino]methyl]piperidin-1-yl]methanone?

The IUPAC name of [5-methyl-2-[2-[[3-methyl-1-[5-methyl-2-(3-methylpyrazol-1-yl)benzoyl]-2-[[[5-(trifluoromethyl)-2-pyridinyl]amino]methyl]piperidin-4-yl]methyl]-4-pyridinyl]phenyl]-[3-methyl-2-[[[5-(trifluoromethyl)-2-pyridinyl]amino]methyl]piperidin-1-yl]methanone (CID 123407128) is [5-methyl-2-[2-[[3-methyl-1-[5-methyl-2-(3-methylpyrazol-1-yl)benzoyl]-2-[[[5-(trifluoromethyl)-2-pyridinyl]amino]methyl]piperidin-4-yl]methyl]-4-pyridinyl]phenyl]-[3-methyl-2-[[[5-(trifluoromethyl)-2-pyridinyl]amino]methyl]piperidin-1-yl]methanone.

What is the SMILES notation for [5-methyl-2-[2-[[3-methyl-1-[5-methyl-2-(3-methylpyrazol-1-yl)benzoyl]-2-[[[5-(trifluoromethyl)-2-pyridinyl]amino]methyl]piperidin-4-yl]methyl]-4-pyridinyl]phenyl]-[3-methyl-2-[[[5-(trifluoromethyl)-2-pyridinyl]amino]methyl]piperidin-1-yl]methanone?

The canonical SMILES for [5-methyl-2-[2-[[3-methyl-1-[5-methyl-2-(3-methylpyrazol-1-yl)benzoyl]-2-[[[5-(trifluoromethyl)-2-pyridinyl]amino]methyl]piperidin-4-yl]methyl]-4-pyridinyl]phenyl]-[3-methyl-2-[[[5-(trifluoromethyl)-2-pyridinyl]amino]methyl]piperidin-1-yl]methanone is Cc1ccc(-c2ccnc(CC3CCN(C(=O)c4cc(C)ccc4-n4ccc(C)n4)C(CNc4ccc(C(F)(F)F)cn4)C3C)c2)c(C(=O)N2CCCC(C)C2CNc2ccc(C(F)(F)F)cn2)c1.

What is the InChIKey of [5-methyl-2-[2-[[3-methyl-1-[5-methyl-2-(3-methylpyrazol-1-yl)benzoyl]-2-[[[5-(trifluoromethyl)-2-pyridinyl]amino]methyl]piperidin-4-yl]methyl]-4-pyridinyl]phenyl]-[3-methyl-2-[[[5-(trifluoromethyl)-2-pyridinyl]amino]methyl]piperidin-1-yl]methanone?

The InChIKey is HPUUMIKLYIHXDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H55F6N9O2/c1-31-8-12-41(42(23-31)49(68)65-20-6-7-33(3)45(65)29-62-47-14-10-38(27-60-47)51(53,54)55)37-16-19-59-40(26-37)25-36-18-21-66(46(35(36)5)30-63-48-15-11-39(28-61-48)52(56,57)58)50(69)43-24-32(2)9-13-44(43)67-22-17-34(4)64-67/h8-17,19,22-24,26-28,33,35-36,45-46H,6-7,18,20-21,25,29-30H2,1-5H3,(H,60,62)(H,61,63).

What are the key properties of [5-methyl-2-[2-[[3-methyl-1-[5-methyl-2-(3-methylpyrazol-1-yl)benzoyl]-2-[[[5-(trifluoromethyl)-2-pyridinyl]amino]methyl]piperidin-4-yl]methyl]-4-pyridinyl]phenyl]-[3-methyl-2-[[[5-(trifluoromethyl)-2-pyridinyl]amino]methyl]piperidin-1-yl]methanone?

[5-methyl-2-[2-[[3-methyl-1-[5-methyl-2-(3-methylpyrazol-1-yl)benzoyl]-2-[[[5-(trifluoromethyl)-2-pyridinyl]amino]methyl]piperidin-4-yl]methyl]-4-pyridinyl]phenyl]-[3-methyl-2-[[[5-(trifluoromethyl)-2-pyridinyl]amino]methyl]piperidin-1-yl]methanone has a molecular weight of 952.06 g/mol, XLogP of 10.86, 12 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [5-methyl-2-[2-[[3-methyl-1-[5-methyl-2-(3-methylpyrazol-1-yl)benzoyl]-2-[[[5-(trifluoromethyl)-2-pyridinyl]amino]methyl]piperidin-4-yl]methyl]-4-pyridinyl]phenyl]-[3-methyl-2-[[[5-(trifluoromethyl)-2-pyridinyl]amino]methyl]piperidin-1-yl]methanone is sourced from PubChem (CID 123407128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).