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

C35H44F3N5O5 — CID 163982538

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

[(2R)-1-[4-(3-hydroxy-3-methylpyrrolidin-1-yl)piperidin-1-yl]-1-oxo-3-[3-(trifluoromethyl)phenyl]propan-2-yl] 4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxylate (PubChem CID 163982538) has the molecular formula C35H44F3N5O5 and a molecular weight of 671.76 g/mol. Its IUPAC name is [(2R)-1-[4-(3-hydroxy-3-methylpyrrolidin-1-yl)piperidin-1-yl]-1-oxo-3-[3-(trifluoromethyl)phenyl]propan-2-yl] 4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxylate.

Molecular Properties

• Compound Name: [(2R)-1-[4-(3-hydroxy-3-methylpyrrolidin-1-yl)piperidin-1-yl]-1-oxo-3-[3-(trifluoromethyl)phenyl]propan-2-yl] 4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxylate
• PubChem CID: 163982538
• Molecular Formula: C35H44F3N5O5
• Molecular Weight: 671.76 g/mol
• Exact Mass: 671.33
• IUPAC Name: [(2R)-1-[4-(3-hydroxy-3-methylpyrrolidin-1-yl)piperidin-1-yl]-1-oxo-3-[3-(trifluoromethyl)phenyl]propan-2-yl] 4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxylate
• SMILES: CC1(O)CCN(C2CCN(C(=O)[C@@H](Cc3cccc(C(F)(F)F)c3)OC(=O)N3CCC(N4CCc5ccccc5NC4=O)CC3)CC2)C1
• InChI: InChI=1S/C35H44F3N5O5/c1-34(47)14-20-42(23-34)27-10-15-40(16-11-27)31(44)30(22-24-5-4-7-26(21-24)35(36,37)38)48-33(46)41-17-12-28(13-18-41)43-19-9-25-6-2-3-8-29(25)39-32(43)45/h2-8,21,27-28,30,47H,9-20,22-23H2,1H3,(H,39,45)/t30-,34?/m1/s1
• InChIKey: SZRBOCJXULDQFL-AMLLJQFGSA-N
• XLogP: 4.76
• TPSA: 105.66 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	671.76
LogP ≤ 5	4.76
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of [(2R)-1-[4-(3-hydroxy-3-methylpyrrolidin-1-yl)piperidin-1-yl]-1-oxo-3-[3-(trifluoromethyl)phenyl]propan-2-yl] 4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxylate (CID 163982538) is [(2R)-1-[4-(3-hydroxy-3-methylpyrrolidin-1-yl)piperidin-1-yl]-1-oxo-3-[3-(trifluoromethyl)phenyl]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)-1-[4-(3-hydroxy-3-methylpyrrolidin-1-yl)piperidin-1-yl]-1-oxo-3-[3-(trifluoromethyl)phenyl]propan-2-yl] 4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxylate?

The canonical SMILES for [(2R)-1-[4-(3-hydroxy-3-methylpyrrolidin-1-yl)piperidin-1-yl]-1-oxo-3-[3-(trifluoromethyl)phenyl]propan-2-yl] 4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxylate is CC1(O)CCN(C2CCN(C(=O)[C@@H](Cc3cccc(C(F)(F)F)c3)OC(=O)N3CCC(N4CCc5ccccc5NC4=O)CC3)CC2)C1.

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

The InChIKey is SZRBOCJXULDQFL-AMLLJQFGSA-N. The full InChI is InChI=1S/C35H44F3N5O5/c1-34(47)14-20-42(23-34)27-10-15-40(16-11-27)31(44)30(22-24-5-4-7-26(21-24)35(36,37)38)48-33(46)41-17-12-28(13-18-41)43-19-9-25-6-2-3-8-29(25)39-32(43)45/h2-8,21,27-28,30,47H,9-20,22-23H2,1H3,(H,39,45)/t30-,34?/m1/s1.

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

[(2R)-1-[4-(3-hydroxy-3-methylpyrrolidin-1-yl)piperidin-1-yl]-1-oxo-3-[3-(trifluoromethyl)phenyl]propan-2-yl] 4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxylate has a molecular weight of 671.76 g/mol, XLogP of 4.76, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R)-1-[4-(3-hydroxy-3-methylpyrrolidin-1-yl)piperidin-1-yl]-1-oxo-3-[3-(trifluoromethyl)phenyl]propan-2-yl] 4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxylate is sourced from PubChem (CID 163982538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).