methyl N-[2-[2-[5-[4-[4-[[4-[4-(2,2-dimethylpropanoyl)piperazin-1-yl]piperidine-1-carbonyl]amino]-2-(trifluoromethoxy)phenyl]phenyl]-1H-imidazol-2-yl]-4-methylpyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]carbamate

C45H59F3N8O7 — CID 123506437

About methyl N-[2-[2-[5-[4-[4-[[4-[4-(2,2-dimethylpropanoyl)piperazin-1-yl]piperidine-1-carbonyl]amino]-2-(trifluoromethoxy)phenyl]phenyl]-1H-imidazol-2-yl]-4-methylpyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]carbamate

methyl N-[2-[2-[5-[4-[4-[[4-[4-(2,2-dimethylpropanoyl)piperazin-1-yl]piperidine-1-carbonyl]amino]-2-(trifluoromethoxy)phenyl]phenyl]-1H-imidazol-2-yl]-4-methylpyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]carbamate (PubChem CID 123506437) has the molecular formula C45H59F3N8O7 and a molecular weight of 881.01 g/mol. Its IUPAC name is methyl N-[2-[2-[5-[4-[4-[[4-[4-(2,2-dimethylpropanoyl)piperazin-1-yl]piperidine-1-carbonyl]amino]-2-(trifluoromethoxy)phenyl]phenyl]-1H-imidazol-2-yl]-4-methylpyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]carbamate.

Molecular Properties

• Compound Name: methyl N-[2-[2-[5-[4-[4-[[4-[4-(2,2-dimethylpropanoyl)piperazin-1-yl]piperidine-1-carbonyl]amino]-2-(trifluoromethoxy)phenyl]phenyl]-1H-imidazol-2-yl]-4-methylpyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]carbamate
• PubChem CID: 123506437
• Molecular Formula: C45H59F3N8O7
• Molecular Weight: 881.01 g/mol
• Exact Mass: 880.45
• IUPAC Name: methyl N-[2-[2-[5-[4-[4-[[4-[4-(2,2-dimethylpropanoyl)piperazin-1-yl]piperidine-1-carbonyl]amino]-2-(trifluoromethoxy)phenyl]phenyl]-1H-imidazol-2-yl]-4-methylpyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]carbamate
• SMILES: COC(=O)NC(C(=O)N1CC(C)CC1c1ncc(-c2ccc(-c3ccc(NC(=O)N4CCC(N5CCN(C(=O)C(C)(C)C)CC5)CC4)cc3OC(F)(F)F)cc2)[nH]1)C1CCOCC1
• InChI: InChI=1S/C45H59F3N8O7/c1-28-24-36(56(27-28)40(57)38(52-43(60)61-5)31-14-22-62-23-15-31)39-49-26-35(51-39)30-8-6-29(7-9-30)34-11-10-32(25-37(34)63-45(46,47)48)50-42(59)55-16-12-33(13-17-55)53-18-20-54(21-19-53)41(58)44(2,3)4/h6-11,25-26,28,31,33,36,38H,12-24,27H2,1-5H3,(H,49,51)(H,50,59)(H,52,60)
• InChIKey: NHPHSOVUYBRXFM-UHFFFAOYSA-N
• XLogP: 6.89
• TPSA: 161.67 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	881.01
LogP ≤ 5	6.89
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of methyl N-[2-[2-[5-[4-[4-[[4-[4-(2,2-dimethylpropanoyl)piperazin-1-yl]piperidine-1-carbonyl]amino]-2-(trifluoromethoxy)phenyl]phenyl]-1H-imidazol-2-yl]-4-methylpyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]carbamate?

The IUPAC name of methyl N-[2-[2-[5-[4-[4-[[4-[4-(2,2-dimethylpropanoyl)piperazin-1-yl]piperidine-1-carbonyl]amino]-2-(trifluoromethoxy)phenyl]phenyl]-1H-imidazol-2-yl]-4-methylpyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]carbamate (CID 123506437) is methyl N-[2-[2-[5-[4-[4-[[4-[4-(2,2-dimethylpropanoyl)piperazin-1-yl]piperidine-1-carbonyl]amino]-2-(trifluoromethoxy)phenyl]phenyl]-1H-imidazol-2-yl]-4-methylpyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]carbamate.

What is the SMILES notation for methyl N-[2-[2-[5-[4-[4-[[4-[4-(2,2-dimethylpropanoyl)piperazin-1-yl]piperidine-1-carbonyl]amino]-2-(trifluoromethoxy)phenyl]phenyl]-1H-imidazol-2-yl]-4-methylpyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]carbamate?

The canonical SMILES for methyl N-[2-[2-[5-[4-[4-[[4-[4-(2,2-dimethylpropanoyl)piperazin-1-yl]piperidine-1-carbonyl]amino]-2-(trifluoromethoxy)phenyl]phenyl]-1H-imidazol-2-yl]-4-methylpyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]carbamate is COC(=O)NC(C(=O)N1CC(C)CC1c1ncc(-c2ccc(-c3ccc(NC(=O)N4CCC(N5CCN(C(=O)C(C)(C)C)CC5)CC4)cc3OC(F)(F)F)cc2)[nH]1)C1CCOCC1.

What is the InChIKey of methyl N-[2-[2-[5-[4-[4-[[4-[4-(2,2-dimethylpropanoyl)piperazin-1-yl]piperidine-1-carbonyl]amino]-2-(trifluoromethoxy)phenyl]phenyl]-1H-imidazol-2-yl]-4-methylpyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]carbamate?

The InChIKey is NHPHSOVUYBRXFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H59F3N8O7/c1-28-24-36(56(27-28)40(57)38(52-43(60)61-5)31-14-22-62-23-15-31)39-49-26-35(51-39)30-8-6-29(7-9-30)34-11-10-32(25-37(34)63-45(46,47)48)50-42(59)55-16-12-33(13-17-55)53-18-20-54(21-19-53)41(58)44(2,3)4/h6-11,25-26,28,31,33,36,38H,12-24,27H2,1-5H3,(H,49,51)(H,50,59)(H,52,60).

What are the key properties of methyl N-[2-[2-[5-[4-[4-[[4-[4-(2,2-dimethylpropanoyl)piperazin-1-yl]piperidine-1-carbonyl]amino]-2-(trifluoromethoxy)phenyl]phenyl]-1H-imidazol-2-yl]-4-methylpyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]carbamate?

methyl N-[2-[2-[5-[4-[4-[[4-[4-(2,2-dimethylpropanoyl)piperazin-1-yl]piperidine-1-carbonyl]amino]-2-(trifluoromethoxy)phenyl]phenyl]-1H-imidazol-2-yl]-4-methylpyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]carbamate has a molecular weight of 881.01 g/mol, XLogP of 6.89, 9 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[2-[2-[5-[4-[4-[[4-[4-(2,2-dimethylpropanoyl)piperazin-1-yl]piperidine-1-carbonyl]amino]-2-(trifluoromethoxy)phenyl]phenyl]-1H-imidazol-2-yl]-4-methylpyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]carbamate is sourced from PubChem (CID 123506437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).