2-methyl-1-[3-[4-[2-(trifluoromethyl)phenyl]-2-[2-[3-[4-[2-(trifluoromethyl)phenyl]piperidine-1-carbonyl]-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]propyl]piperidine-1-carbonyl]-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]propan-1-one

C45H52F6N8O3 — CID 137455808

About 2-methyl-1-[3-[4-[2-(trifluoromethyl)phenyl]-2-[2-[3-[4-[2-(trifluoromethyl)phenyl]piperidine-1-carbonyl]-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]propyl]piperidine-1-carbonyl]-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]propan-1-one

2-methyl-1-[3-[4-[2-(trifluoromethyl)phenyl]-2-[2-[3-[4-[2-(trifluoromethyl)phenyl]piperidine-1-carbonyl]-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]propyl]piperidine-1-carbonyl]-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]propan-1-one (PubChem CID 137455808) has the molecular formula C45H52F6N8O3 and a molecular weight of 866.95 g/mol. Its IUPAC name is 2-methyl-1-[3-[4-[2-(trifluoromethyl)phenyl]-2-[2-[3-[4-[2-(trifluoromethyl)phenyl]piperidine-1-carbonyl]-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]propyl]piperidine-1-carbonyl]-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]propan-1-one.

Molecular Properties

• Compound Name: 2-methyl-1-[3-[4-[2-(trifluoromethyl)phenyl]-2-[2-[3-[4-[2-(trifluoromethyl)phenyl]piperidine-1-carbonyl]-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]propyl]piperidine-1-carbonyl]-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]propan-1-one
• PubChem CID: 137455808
• Molecular Formula: C45H52F6N8O3
• Molecular Weight: 866.95 g/mol
• Exact Mass: 866.41
• IUPAC Name: 2-methyl-1-[3-[4-[2-(trifluoromethyl)phenyl]-2-[2-[3-[4-[2-(trifluoromethyl)phenyl]piperidine-1-carbonyl]-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]propyl]piperidine-1-carbonyl]-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]propan-1-one
• SMILES: CC(C)C(=O)N1CCc2[nH]nc(C(=O)N3CCC(c4ccccc4C(F)(F)F)CC3CC(C)N3CCc4[nH]nc(C(=O)N5CCC(c6ccccc6C(F)(F)F)CC5)c4C3)c2C1
• InChI: InChI=1S/C45H52F6N8O3/c1-26(2)41(60)58-20-16-38-34(25-58)40(55-53-38)43(62)59-21-14-29(32-9-5-7-11-36(32)45(49,50)51)23-30(59)22-27(3)57-19-15-37-33(24-57)39(54-52-37)42(61)56-17-12-28(13-18-56)31-8-4-6-10-35(31)44(46,47)48/h4-11,26-30H,12-25H2,1-3H3,(H,52,54)(H,53,55)
• InChIKey: VWSPYZMJXXDNQA-UHFFFAOYSA-N
• XLogP: 7.96
• TPSA: 121.53 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	866.95
LogP ≤ 5	7.96
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-[3-[4-[2-(trifluoromethyl)phenyl]-2-[2-[3-[4-[2-(trifluoromethyl)phenyl]piperidine-1-carbonyl]-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]propyl]piperidine-1-carbonyl]-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]propan-1-one?

The IUPAC name of 2-methyl-1-[3-[4-[2-(trifluoromethyl)phenyl]-2-[2-[3-[4-[2-(trifluoromethyl)phenyl]piperidine-1-carbonyl]-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]propyl]piperidine-1-carbonyl]-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]propan-1-one (CID 137455808) is 2-methyl-1-[3-[4-[2-(trifluoromethyl)phenyl]-2-[2-[3-[4-[2-(trifluoromethyl)phenyl]piperidine-1-carbonyl]-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]propyl]piperidine-1-carbonyl]-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]propan-1-one.

What is the SMILES notation for 2-methyl-1-[3-[4-[2-(trifluoromethyl)phenyl]-2-[2-[3-[4-[2-(trifluoromethyl)phenyl]piperidine-1-carbonyl]-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]propyl]piperidine-1-carbonyl]-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]propan-1-one?

The canonical SMILES for 2-methyl-1-[3-[4-[2-(trifluoromethyl)phenyl]-2-[2-[3-[4-[2-(trifluoromethyl)phenyl]piperidine-1-carbonyl]-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]propyl]piperidine-1-carbonyl]-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]propan-1-one is CC(C)C(=O)N1CCc2[nH]nc(C(=O)N3CCC(c4ccccc4C(F)(F)F)CC3CC(C)N3CCc4[nH]nc(C(=O)N5CCC(c6ccccc6C(F)(F)F)CC5)c4C3)c2C1.

What is the InChIKey of 2-methyl-1-[3-[4-[2-(trifluoromethyl)phenyl]-2-[2-[3-[4-[2-(trifluoromethyl)phenyl]piperidine-1-carbonyl]-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]propyl]piperidine-1-carbonyl]-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]propan-1-one?

The InChIKey is VWSPYZMJXXDNQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H52F6N8O3/c1-26(2)41(60)58-20-16-38-34(25-58)40(55-53-38)43(62)59-21-14-29(32-9-5-7-11-36(32)45(49,50)51)23-30(59)22-27(3)57-19-15-37-33(24-57)39(54-52-37)42(61)56-17-12-28(13-18-56)31-8-4-6-10-35(31)44(46,47)48/h4-11,26-30H,12-25H2,1-3H3,(H,52,54)(H,53,55).

What are the key properties of 2-methyl-1-[3-[4-[2-(trifluoromethyl)phenyl]-2-[2-[3-[4-[2-(trifluoromethyl)phenyl]piperidine-1-carbonyl]-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]propyl]piperidine-1-carbonyl]-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]propan-1-one?

2-methyl-1-[3-[4-[2-(trifluoromethyl)phenyl]-2-[2-[3-[4-[2-(trifluoromethyl)phenyl]piperidine-1-carbonyl]-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]propyl]piperidine-1-carbonyl]-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]propan-1-one has a molecular weight of 866.95 g/mol, XLogP of 7.96, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-methyl-1-[3-[4-[2-(trifluoromethyl)phenyl]-2-[2-[3-[4-[2-(trifluoromethyl)phenyl]piperidine-1-carbonyl]-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]propyl]piperidine-1-carbonyl]-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]propan-1-one is sourced from PubChem (CID 137455808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).