N-tert-butyl-1-[[6-[4-(hydroxymethyl)phenyl]-2-[4-[2-[[(2,3,4,5,6-pentafluorobenzoyl)amino]methyl]phenyl]phenyl]-1,3-dioxan-4-yl]methyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-2-carboxamide

C46H50F5N3O5 — CID 3386656

About N-tert-butyl-1-[[6-[4-(hydroxymethyl)phenyl]-2-[4-[2-[[(2,3,4,5,6-pentafluorobenzoyl)amino]methyl]phenyl]phenyl]-1,3-dioxan-4-yl]methyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-2-carboxamide

N-tert-butyl-1-[[6-[4-(hydroxymethyl)phenyl]-2-[4-[2-[[(2,3,4,5,6-pentafluorobenzoyl)amino]methyl]phenyl]phenyl]-1,3-dioxan-4-yl]methyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-2-carboxamide (PubChem CID 3386656) has the molecular formula C46H50F5N3O5 and a molecular weight of 819.91 g/mol. Its IUPAC name is N-tert-butyl-1-[[6-[4-(hydroxymethyl)phenyl]-2-[4-[2-[[(2,3,4,5,6-pentafluorobenzoyl)amino]methyl]phenyl]phenyl]-1,3-dioxan-4-yl]methyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-2-carboxamide.

Molecular Properties

• Compound Name: N-tert-butyl-1-[[6-[4-(hydroxymethyl)phenyl]-2-[4-[2-[[(2,3,4,5,6-pentafluorobenzoyl)amino]methyl]phenyl]phenyl]-1,3-dioxan-4-yl]methyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-2-carboxamide
• PubChem CID: 3386656
• Molecular Formula: C46H50F5N3O5
• Molecular Weight: 819.91 g/mol
• Exact Mass: 819.37
• IUPAC Name: N-tert-butyl-1-[[6-[4-(hydroxymethyl)phenyl]-2-[4-[2-[[(2,3,4,5,6-pentafluorobenzoyl)amino]methyl]phenyl]phenyl]-1,3-dioxan-4-yl]methyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-2-carboxamide
• SMILES: CC(C)(C)NC(=O)C1CCC2CCCCC2N1CC1CC(c2ccc(CO)cc2)OC(c2ccc(-c3ccccc3CNC(=O)c3c(F)c(F)c(F)c(F)c3F)cc2)O1
• InChI: InChI=1S/C46H50F5N3O5/c1-46(2,3)53-43(56)35-21-20-28-8-5-7-11-34(28)54(35)24-32-22-36(29-14-12-26(25-55)13-15-29)59-45(58-32)30-18-16-27(17-19-30)33-10-6-4-9-31(33)23-52-44(57)37-38(47)40(49)42(51)41(50)39(37)48/h4,6,9-10,12-19,28,32,34-36,45,55H,5,7-8,11,20-25H2,1-3H3,(H,52,57)(H,53,56)
• InChIKey: UJQHTLQQRXVQEE-UHFFFAOYSA-N
• XLogP: 8.95
• TPSA: 100.13 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	819.91
LogP ≤ 5	8.95
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-1-[[6-[4-(hydroxymethyl)phenyl]-2-[4-[2-[[(2,3,4,5,6-pentafluorobenzoyl)amino]methyl]phenyl]phenyl]-1,3-dioxan-4-yl]methyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-2-carboxamide?

The IUPAC name of N-tert-butyl-1-[[6-[4-(hydroxymethyl)phenyl]-2-[4-[2-[[(2,3,4,5,6-pentafluorobenzoyl)amino]methyl]phenyl]phenyl]-1,3-dioxan-4-yl]methyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-2-carboxamide (CID 3386656) is N-tert-butyl-1-[[6-[4-(hydroxymethyl)phenyl]-2-[4-[2-[[(2,3,4,5,6-pentafluorobenzoyl)amino]methyl]phenyl]phenyl]-1,3-dioxan-4-yl]methyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-2-carboxamide.

What is the SMILES notation for N-tert-butyl-1-[[6-[4-(hydroxymethyl)phenyl]-2-[4-[2-[[(2,3,4,5,6-pentafluorobenzoyl)amino]methyl]phenyl]phenyl]-1,3-dioxan-4-yl]methyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-2-carboxamide?

The canonical SMILES for N-tert-butyl-1-[[6-[4-(hydroxymethyl)phenyl]-2-[4-[2-[[(2,3,4,5,6-pentafluorobenzoyl)amino]methyl]phenyl]phenyl]-1,3-dioxan-4-yl]methyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-2-carboxamide is CC(C)(C)NC(=O)C1CCC2CCCCC2N1CC1CC(c2ccc(CO)cc2)OC(c2ccc(-c3ccccc3CNC(=O)c3c(F)c(F)c(F)c(F)c3F)cc2)O1.

What is the InChIKey of N-tert-butyl-1-[[6-[4-(hydroxymethyl)phenyl]-2-[4-[2-[[(2,3,4,5,6-pentafluorobenzoyl)amino]methyl]phenyl]phenyl]-1,3-dioxan-4-yl]methyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-2-carboxamide?

The InChIKey is UJQHTLQQRXVQEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H50F5N3O5/c1-46(2,3)53-43(56)35-21-20-28-8-5-7-11-34(28)54(35)24-32-22-36(29-14-12-26(25-55)13-15-29)59-45(58-32)30-18-16-27(17-19-30)33-10-6-4-9-31(33)23-52-44(57)37-38(47)40(49)42(51)41(50)39(37)48/h4,6,9-10,12-19,28,32,34-36,45,55H,5,7-8,11,20-25H2,1-3H3,(H,52,57)(H,53,56).

What are the key properties of N-tert-butyl-1-[[6-[4-(hydroxymethyl)phenyl]-2-[4-[2-[[(2,3,4,5,6-pentafluorobenzoyl)amino]methyl]phenyl]phenyl]-1,3-dioxan-4-yl]methyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-2-carboxamide?

N-tert-butyl-1-[[6-[4-(hydroxymethyl)phenyl]-2-[4-[2-[[(2,3,4,5,6-pentafluorobenzoyl)amino]methyl]phenyl]phenyl]-1,3-dioxan-4-yl]methyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-2-carboxamide has a molecular weight of 819.91 g/mol, XLogP of 8.95, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-tert-butyl-1-[[6-[4-(hydroxymethyl)phenyl]-2-[4-[2-[[(2,3,4,5,6-pentafluorobenzoyl)amino]methyl]phenyl]phenyl]-1,3-dioxan-4-yl]methyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-2-carboxamide is sourced from PubChem (CID 3386656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).