(2R,4aR,8aR)-N-tert-butyl-1-[[(2S,4S,6R)-6-[4-(hydroxymethyl)phenyl]-2-[4-[3-[[(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 6698230

About (2R,4aR,8aR)-N-tert-butyl-1-[[(2S,4S,6R)-6-[4-(hydroxymethyl)phenyl]-2-[4-[3-[[(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

(2R,4aR,8aR)-N-tert-butyl-1-[[(2S,4S,6R)-6-[4-(hydroxymethyl)phenyl]-2-[4-[3-[[(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 6698230) has the molecular formula C46H50F5N3O5 and a molecular weight of 819.91 g/mol. Its IUPAC name is (2R,4aR,8aR)-N-tert-butyl-1-[[(2S,4S,6R)-6-[4-(hydroxymethyl)phenyl]-2-[4-[3-[[(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: (2R,4aR,8aR)-N-tert-butyl-1-[[(2S,4S,6R)-6-[4-(hydroxymethyl)phenyl]-2-[4-[3-[[(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: 6698230
• Molecular Formula: C46H50F5N3O5
• Molecular Weight: 819.91 g/mol
• Exact Mass: 819.37
• IUPAC Name: (2R,4aR,8aR)-N-tert-butyl-1-[[(2S,4S,6R)-6-[4-(hydroxymethyl)phenyl]-2-[4-[3-[[(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)[C@H]1CC[C@H]2CCCC[C@H]2N1C[C@@H]1C[C@H](c2ccc(CO)cc2)O[C@H](c2ccc(-c3cccc(CNC(=O)c4c(F)c(F)c(F)c(F)c4F)c3)cc2)O1
• InChI: InChI=1S/C46H50F5N3O5/c1-46(2,3)53-43(56)35-20-19-29-8-4-5-10-34(29)54(35)24-33-22-36(30-13-11-26(25-55)12-14-30)59-45(58-33)31-17-15-28(16-18-31)32-9-6-7-27(21-32)23-52-44(57)37-38(47)40(49)42(51)41(50)39(37)48/h6-7,9,11-18,21,29,33-36,45,55H,4-5,8,10,19-20,22-25H2,1-3H3,(H,52,57)(H,53,56)/t29-,33+,34-,35-,36-,45-/m1/s1
• InChIKey: IWJKWVQORHFRGG-PJKAOTGJSA-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 (2R,4aR,8aR)-N-tert-butyl-1-[[(2S,4S,6R)-6-[4-(hydroxymethyl)phenyl]-2-[4-[3-[[(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 (2R,4aR,8aR)-N-tert-butyl-1-[[(2S,4S,6R)-6-[4-(hydroxymethyl)phenyl]-2-[4-[3-[[(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 6698230) is (2R,4aR,8aR)-N-tert-butyl-1-[[(2S,4S,6R)-6-[4-(hydroxymethyl)phenyl]-2-[4-[3-[[(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 (2R,4aR,8aR)-N-tert-butyl-1-[[(2S,4S,6R)-6-[4-(hydroxymethyl)phenyl]-2-[4-[3-[[(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 (2R,4aR,8aR)-N-tert-butyl-1-[[(2S,4S,6R)-6-[4-(hydroxymethyl)phenyl]-2-[4-[3-[[(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)[C@H]1CC[C@H]2CCCC[C@H]2N1C[C@@H]1C[C@H](c2ccc(CO)cc2)O[C@H](c2ccc(-c3cccc(CNC(=O)c4c(F)c(F)c(F)c(F)c4F)c3)cc2)O1.

What is the InChIKey of (2R,4aR,8aR)-N-tert-butyl-1-[[(2S,4S,6R)-6-[4-(hydroxymethyl)phenyl]-2-[4-[3-[[(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 IWJKWVQORHFRGG-PJKAOTGJSA-N. The full InChI is InChI=1S/C46H50F5N3O5/c1-46(2,3)53-43(56)35-20-19-29-8-4-5-10-34(29)54(35)24-33-22-36(30-13-11-26(25-55)12-14-30)59-45(58-33)31-17-15-28(16-18-31)32-9-6-7-27(21-32)23-52-44(57)37-38(47)40(49)42(51)41(50)39(37)48/h6-7,9,11-18,21,29,33-36,45,55H,4-5,8,10,19-20,22-25H2,1-3H3,(H,52,57)(H,53,56)/t29-,33+,34-,35-,36-,45-/m1/s1.

What are the key properties of (2R,4aR,8aR)-N-tert-butyl-1-[[(2S,4S,6R)-6-[4-(hydroxymethyl)phenyl]-2-[4-[3-[[(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?

(2R,4aR,8aR)-N-tert-butyl-1-[[(2S,4S,6R)-6-[4-(hydroxymethyl)phenyl]-2-[4-[3-[[(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 (2R,4aR,8aR)-N-tert-butyl-1-[[(2S,4S,6R)-6-[4-(hydroxymethyl)phenyl]-2-[4-[3-[[(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 6698230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).