[(3R,5R)-1-(1-methyl-5-nitrobenzimidazol-2-yl)-5-[[5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidin-3-yl] N-tert-butyl-N-[(3R,5R)-5-hydroxy-1-(1-methyl-5-nitrobenzimidazol-2-yl)piperidin-3-yl]carbamate

C36H41F3N12O7 — CID 175928025

About [(3R,5R)-1-(1-methyl-5-nitrobenzimidazol-2-yl)-5-[[5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidin-3-yl] N-tert-butyl-N-[(3R,5R)-5-hydroxy-1-(1-methyl-5-nitrobenzimidazol-2-yl)piperidin-3-yl]carbamate

[(3R,5R)-1-(1-methyl-5-nitrobenzimidazol-2-yl)-5-[[5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidin-3-yl] N-tert-butyl-N-[(3R,5R)-5-hydroxy-1-(1-methyl-5-nitrobenzimidazol-2-yl)piperidin-3-yl]carbamate (PubChem CID 175928025) has the molecular formula C36H41F3N12O7 and a molecular weight of 810.79 g/mol. Its IUPAC name is [(3R,5R)-1-(1-methyl-5-nitrobenzimidazol-2-yl)-5-[[5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidin-3-yl] N-tert-butyl-N-[(3R,5R)-5-hydroxy-1-(1-methyl-5-nitrobenzimidazol-2-yl)piperidin-3-yl]carbamate.

Molecular Properties

• Compound Name: [(3R,5R)-1-(1-methyl-5-nitrobenzimidazol-2-yl)-5-[[5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidin-3-yl] N-tert-butyl-N-[(3R,5R)-5-hydroxy-1-(1-methyl-5-nitrobenzimidazol-2-yl)piperidin-3-yl]carbamate
• PubChem CID: 175928025
• Molecular Formula: C36H41F3N12O7
• Molecular Weight: 810.79 g/mol
• Exact Mass: 810.32
• IUPAC Name: [(3R,5R)-1-(1-methyl-5-nitrobenzimidazol-2-yl)-5-[[5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidin-3-yl] N-tert-butyl-N-[(3R,5R)-5-hydroxy-1-(1-methyl-5-nitrobenzimidazol-2-yl)piperidin-3-yl]carbamate
• SMILES: Cn1c(N2C[C@H](Nc3ncc(C(F)(F)F)cn3)C[C@@H](OC(=O)N([C@@H]3C[C@@H](O)CN(c4nc5cc([N+](=O)[O-])ccc5n4C)C3)C(C)(C)C)C2)nc2cc([N+](=O)[O-])ccc21
• InChI: InChI=1S/C36H41F3N12O7/c1-35(2,3)49(24-11-25(52)18-48(17-24)33-44-28-13-23(51(56)57)7-9-30(28)46(33)5)34(53)58-26-10-21(42-31-40-14-20(15-41-31)36(37,38)39)16-47(19-26)32-43-27-12-22(50(54)55)6-8-29(27)45(32)4/h6-9,12-15,21,24-26,52H,10-11,16-19H2,1-5H3,(H,40,41,42)/t21-,24-,25-,26-/m1/s1
• InChIKey: COCXNDGKDMJKTB-JLZPKONASA-N
• XLogP: 5.02
• TPSA: 215.98 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 16
• Rotatable Bonds: 8
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	810.79
LogP ≤ 5	5.02
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(3R,5R)-1-(1-methyl-5-nitrobenzimidazol-2-yl)-5-[[5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidin-3-yl] N-tert-butyl-N-[(3R,5R)-5-hydroxy-1-(1-methyl-5-nitrobenzimidazol-2-yl)piperidin-3-yl]carbamate?

The IUPAC name of [(3R,5R)-1-(1-methyl-5-nitrobenzimidazol-2-yl)-5-[[5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidin-3-yl] N-tert-butyl-N-[(3R,5R)-5-hydroxy-1-(1-methyl-5-nitrobenzimidazol-2-yl)piperidin-3-yl]carbamate (CID 175928025) is [(3R,5R)-1-(1-methyl-5-nitrobenzimidazol-2-yl)-5-[[5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidin-3-yl] N-tert-butyl-N-[(3R,5R)-5-hydroxy-1-(1-methyl-5-nitrobenzimidazol-2-yl)piperidin-3-yl]carbamate.

What is the SMILES notation for [(3R,5R)-1-(1-methyl-5-nitrobenzimidazol-2-yl)-5-[[5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidin-3-yl] N-tert-butyl-N-[(3R,5R)-5-hydroxy-1-(1-methyl-5-nitrobenzimidazol-2-yl)piperidin-3-yl]carbamate?

The canonical SMILES for [(3R,5R)-1-(1-methyl-5-nitrobenzimidazol-2-yl)-5-[[5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidin-3-yl] N-tert-butyl-N-[(3R,5R)-5-hydroxy-1-(1-methyl-5-nitrobenzimidazol-2-yl)piperidin-3-yl]carbamate is Cn1c(N2C[C@H](Nc3ncc(C(F)(F)F)cn3)C[C@@H](OC(=O)N([C@@H]3C[C@@H](O)CN(c4nc5cc([N+](=O)[O-])ccc5n4C)C3)C(C)(C)C)C2)nc2cc([N+](=O)[O-])ccc21.

What is the InChIKey of [(3R,5R)-1-(1-methyl-5-nitrobenzimidazol-2-yl)-5-[[5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidin-3-yl] N-tert-butyl-N-[(3R,5R)-5-hydroxy-1-(1-methyl-5-nitrobenzimidazol-2-yl)piperidin-3-yl]carbamate?

The InChIKey is COCXNDGKDMJKTB-JLZPKONASA-N. The full InChI is InChI=1S/C36H41F3N12O7/c1-35(2,3)49(24-11-25(52)18-48(17-24)33-44-28-13-23(51(56)57)7-9-30(28)46(33)5)34(53)58-26-10-21(42-31-40-14-20(15-41-31)36(37,38)39)16-47(19-26)32-43-27-12-22(50(54)55)6-8-29(27)45(32)4/h6-9,12-15,21,24-26,52H,10-11,16-19H2,1-5H3,(H,40,41,42)/t21-,24-,25-,26-/m1/s1.

What are the key properties of [(3R,5R)-1-(1-methyl-5-nitrobenzimidazol-2-yl)-5-[[5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidin-3-yl] N-tert-butyl-N-[(3R,5R)-5-hydroxy-1-(1-methyl-5-nitrobenzimidazol-2-yl)piperidin-3-yl]carbamate?

[(3R,5R)-1-(1-methyl-5-nitrobenzimidazol-2-yl)-5-[[5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidin-3-yl] N-tert-butyl-N-[(3R,5R)-5-hydroxy-1-(1-methyl-5-nitrobenzimidazol-2-yl)piperidin-3-yl]carbamate has a molecular weight of 810.79 g/mol, XLogP of 5.02, 8 rotatable bonds, 2 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for [(3R,5R)-1-(1-methyl-5-nitrobenzimidazol-2-yl)-5-[[5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidin-3-yl] N-tert-butyl-N-[(3R,5R)-5-hydroxy-1-(1-methyl-5-nitrobenzimidazol-2-yl)piperidin-3-yl]carbamate is sourced from PubChem (CID 175928025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).