[(2R)-3-[3,5-bis(trifluoromethyl)phenyl]-1-oxo-1-(1-piperidin-4-ylpiperidin-1-ium-1-yl)propan-2-yl] 4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxylate

C36H44F6N5O4+ — CID 87347346

About [(2R)-3-[3,5-bis(trifluoromethyl)phenyl]-1-oxo-1-(1-piperidin-4-ylpiperidin-1-ium-1-yl)propan-2-yl] 4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxylate

[(2R)-3-[3,5-bis(trifluoromethyl)phenyl]-1-oxo-1-(1-piperidin-4-ylpiperidin-1-ium-1-yl)propan-2-yl] 4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxylate (PubChem CID 87347346) has the molecular formula C36H44F6N5O4+ and a molecular weight of 724.77 g/mol. Its IUPAC name is [(2R)-3-[3,5-bis(trifluoromethyl)phenyl]-1-oxo-1-(1-piperidin-4-ylpiperidin-1-ium-1-yl)propan-2-yl] 4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxylate.

Molecular Properties

• Compound Name: [(2R)-3-[3,5-bis(trifluoromethyl)phenyl]-1-oxo-1-(1-piperidin-4-ylpiperidin-1-ium-1-yl)propan-2-yl] 4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxylate
• PubChem CID: 87347346
• Molecular Formula: C36H44F6N5O4+
• Molecular Weight: 724.77 g/mol
• Exact Mass: 724.33
• IUPAC Name: [(2R)-3-[3,5-bis(trifluoromethyl)phenyl]-1-oxo-1-(1-piperidin-4-ylpiperidin-1-ium-1-yl)propan-2-yl] 4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxylate
• SMILES: O=C(O[C@H](Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1)C(=O)[N+]1(C2CCNCC2)CCCCC1)N1CCC(N2CCc3ccccc3NC2=O)CC1
• InChI: InChI=1S/C36H43F6N5O4/c37-35(38,39)26-20-24(21-27(23-26)36(40,41)42)22-31(32(48)47(18-4-1-5-19-47)29-8-13-43-14-9-29)51-34(50)45-15-11-28(12-16-45)46-17-10-25-6-2-3-7-30(25)44-33(46)49/h2-3,6-7,20-21,23,28-29,31,43H,1,4-5,8-19,22H2/p+1/t31-/m1/s1
• InChIKey: CKWHHNADECLTLQ-WJOKGBTCSA-O
• XLogP: 6.61
• TPSA: 90.98 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	724.77
LogP ≤ 5	6.61
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2R)-3-[3,5-bis(trifluoromethyl)phenyl]-1-oxo-1-(1-piperidin-4-ylpiperidin-1-ium-1-yl)propan-2-yl] 4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxylate?

The IUPAC name of [(2R)-3-[3,5-bis(trifluoromethyl)phenyl]-1-oxo-1-(1-piperidin-4-ylpiperidin-1-ium-1-yl)propan-2-yl] 4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxylate (CID 87347346) is [(2R)-3-[3,5-bis(trifluoromethyl)phenyl]-1-oxo-1-(1-piperidin-4-ylpiperidin-1-ium-1-yl)propan-2-yl] 4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxylate.

What is the SMILES notation for [(2R)-3-[3,5-bis(trifluoromethyl)phenyl]-1-oxo-1-(1-piperidin-4-ylpiperidin-1-ium-1-yl)propan-2-yl] 4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxylate?

The canonical SMILES for [(2R)-3-[3,5-bis(trifluoromethyl)phenyl]-1-oxo-1-(1-piperidin-4-ylpiperidin-1-ium-1-yl)propan-2-yl] 4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxylate is O=C(O[C@H](Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1)C(=O)[N+]1(C2CCNCC2)CCCCC1)N1CCC(N2CCc3ccccc3NC2=O)CC1.

What is the InChIKey of [(2R)-3-[3,5-bis(trifluoromethyl)phenyl]-1-oxo-1-(1-piperidin-4-ylpiperidin-1-ium-1-yl)propan-2-yl] 4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxylate?

The InChIKey is CKWHHNADECLTLQ-WJOKGBTCSA-O. The full InChI is InChI=1S/C36H43F6N5O4/c37-35(38,39)26-20-24(21-27(23-26)36(40,41)42)22-31(32(48)47(18-4-1-5-19-47)29-8-13-43-14-9-29)51-34(50)45-15-11-28(12-16-45)46-17-10-25-6-2-3-7-30(25)44-33(46)49/h2-3,6-7,20-21,23,28-29,31,43H,1,4-5,8-19,22H2/p+1/t31-/m1/s1.

What are the key properties of [(2R)-3-[3,5-bis(trifluoromethyl)phenyl]-1-oxo-1-(1-piperidin-4-ylpiperidin-1-ium-1-yl)propan-2-yl] 4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxylate?

[(2R)-3-[3,5-bis(trifluoromethyl)phenyl]-1-oxo-1-(1-piperidin-4-ylpiperidin-1-ium-1-yl)propan-2-yl] 4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxylate has a molecular weight of 724.77 g/mol, XLogP of 6.61, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R)-3-[3,5-bis(trifluoromethyl)phenyl]-1-oxo-1-(1-piperidin-4-ylpiperidin-1-ium-1-yl)propan-2-yl] 4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxylate is sourced from PubChem (CID 87347346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).