methyl N-[1-[2-[5-[4-[4-[[8-[1-(cyclopropanecarbonyl)piperidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-3-carbonyl]amino]-2-(trifluoromethoxy)phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate

C43H53F3N8O6 — CID 123967184

About methyl N-[1-[2-[5-[4-[4-[[8-[1-(cyclopropanecarbonyl)piperidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-3-carbonyl]amino]-2-(trifluoromethoxy)phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate

methyl N-[1-[2-[5-[4-[4-[[8-[1-(cyclopropanecarbonyl)piperidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-3-carbonyl]amino]-2-(trifluoromethoxy)phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate (PubChem CID 123967184) has the molecular formula C43H53F3N8O6 and a molecular weight of 834.94 g/mol. Its IUPAC name is methyl N-[1-[2-[5-[4-[4-[[8-[1-(cyclopropanecarbonyl)piperidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-3-carbonyl]amino]-2-(trifluoromethoxy)phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate.

Molecular Properties

• Compound Name: methyl N-[1-[2-[5-[4-[4-[[8-[1-(cyclopropanecarbonyl)piperidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-3-carbonyl]amino]-2-(trifluoromethoxy)phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
• PubChem CID: 123967184
• Molecular Formula: C43H53F3N8O6
• Molecular Weight: 834.94 g/mol
• Exact Mass: 834.40
• IUPAC Name: methyl N-[1-[2-[5-[4-[4-[[8-[1-(cyclopropanecarbonyl)piperidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-3-carbonyl]amino]-2-(trifluoromethoxy)phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
• SMILES: COC(=O)NC(C(=O)N1CCCC1c1ncc(-c2ccc(-c3ccc(NC(=O)N4CC5CCC(C4)N5C4CCN(C(=O)C5CC5)CC4)cc3OC(F)(F)F)cc2)[nH]1)C(C)C
• InChI: InChI=1S/C43H53F3N8O6/c1-25(2)37(50-42(58)59-3)40(56)53-18-4-5-35(53)38-47-22-34(49-38)27-8-6-26(7-9-27)33-15-12-29(21-36(33)60-43(44,45)46)48-41(57)52-23-31-13-14-32(24-52)54(31)30-16-19-51(20-17-30)39(55)28-10-11-28/h6-9,12,15,21-22,25,28,30-32,35,37H,4-5,10-11,13-14,16-20,23-24H2,1-3H3,(H,47,49)(H,48,57)(H,50,58)
• InChIKey: DFDYBAKZPOIPSU-UHFFFAOYSA-N
• XLogP: 6.77
• TPSA: 152.44 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	834.94
LogP ≤ 5	6.77
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of methyl N-[1-[2-[5-[4-[4-[[8-[1-(cyclopropanecarbonyl)piperidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-3-carbonyl]amino]-2-(trifluoromethoxy)phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

The IUPAC name of methyl N-[1-[2-[5-[4-[4-[[8-[1-(cyclopropanecarbonyl)piperidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-3-carbonyl]amino]-2-(trifluoromethoxy)phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate (CID 123967184) is methyl N-[1-[2-[5-[4-[4-[[8-[1-(cyclopropanecarbonyl)piperidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-3-carbonyl]amino]-2-(trifluoromethoxy)phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate.

What is the SMILES notation for methyl N-[1-[2-[5-[4-[4-[[8-[1-(cyclopropanecarbonyl)piperidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-3-carbonyl]amino]-2-(trifluoromethoxy)phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

The canonical SMILES for methyl N-[1-[2-[5-[4-[4-[[8-[1-(cyclopropanecarbonyl)piperidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-3-carbonyl]amino]-2-(trifluoromethoxy)phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate is COC(=O)NC(C(=O)N1CCCC1c1ncc(-c2ccc(-c3ccc(NC(=O)N4CC5CCC(C4)N5C4CCN(C(=O)C5CC5)CC4)cc3OC(F)(F)F)cc2)[nH]1)C(C)C.

What is the InChIKey of methyl N-[1-[2-[5-[4-[4-[[8-[1-(cyclopropanecarbonyl)piperidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-3-carbonyl]amino]-2-(trifluoromethoxy)phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

The InChIKey is DFDYBAKZPOIPSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H53F3N8O6/c1-25(2)37(50-42(58)59-3)40(56)53-18-4-5-35(53)38-47-22-34(49-38)27-8-6-26(7-9-27)33-15-12-29(21-36(33)60-43(44,45)46)48-41(57)52-23-31-13-14-32(24-52)54(31)30-16-19-51(20-17-30)39(55)28-10-11-28/h6-9,12,15,21-22,25,28,30-32,35,37H,4-5,10-11,13-14,16-20,23-24H2,1-3H3,(H,47,49)(H,48,57)(H,50,58).

What are the key properties of methyl N-[1-[2-[5-[4-[4-[[8-[1-(cyclopropanecarbonyl)piperidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-3-carbonyl]amino]-2-(trifluoromethoxy)phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

methyl N-[1-[2-[5-[4-[4-[[8-[1-(cyclopropanecarbonyl)piperidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-3-carbonyl]amino]-2-(trifluoromethoxy)phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate has a molecular weight of 834.94 g/mol, XLogP of 6.77, 10 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[1-[2-[5-[4-[4-[[8-[1-(cyclopropanecarbonyl)piperidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-3-carbonyl]amino]-2-(trifluoromethoxy)phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 123967184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).