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

C27H27F6N3O4 — CID 147742354

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

[(2R)-1-[3,5-bis(trifluoromethyl)phenyl]-3-oxobutan-2-yl] 4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxylate (PubChem CID 147742354) has the molecular formula C27H27F6N3O4 and a molecular weight of 571.52 g/mol. Its IUPAC name is [(2R)-1-[3,5-bis(trifluoromethyl)phenyl]-3-oxobutan-2-yl] 4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxylate.

Molecular Properties

• Compound Name: [(2R)-1-[3,5-bis(trifluoromethyl)phenyl]-3-oxobutan-2-yl] 4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxylate
• PubChem CID: 147742354
• Molecular Formula: C27H27F6N3O4
• Molecular Weight: 571.52 g/mol
• Exact Mass: 571.19
• IUPAC Name: [(2R)-1-[3,5-bis(trifluoromethyl)phenyl]-3-oxobutan-2-yl] 4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxylate
• SMILES: CC(=O)[C@@H](Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1)OC(=O)N1CCC(N2CCc3ccccc3NC2=O)CC1
• InChI: InChI=1S/C27H27F6N3O4/c1-16(37)23(14-17-12-19(26(28,29)30)15-20(13-17)27(31,32)33)40-25(39)35-9-7-21(8-10-35)36-11-6-18-4-2-3-5-22(18)34-24(36)38/h2-5,12-13,15,21,23H,6-11,14H2,1H3,(H,34,38)/t23-/m1/s1
• InChIKey: HAOUQRDXVZOHTO-HSZRJFAPSA-N
• XLogP: 5.92
• TPSA: 78.95 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	571.52
LogP ≤ 5	5.92
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

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

The IUPAC name of [(2R)-1-[3,5-bis(trifluoromethyl)phenyl]-3-oxobutan-2-yl] 4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxylate (CID 147742354) is [(2R)-1-[3,5-bis(trifluoromethyl)phenyl]-3-oxobutan-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-[3,5-bis(trifluoromethyl)phenyl]-3-oxobutan-2-yl] 4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxylate?

The canonical SMILES for [(2R)-1-[3,5-bis(trifluoromethyl)phenyl]-3-oxobutan-2-yl] 4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxylate is CC(=O)[C@@H](Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1)OC(=O)N1CCC(N2CCc3ccccc3NC2=O)CC1.

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

The InChIKey is HAOUQRDXVZOHTO-HSZRJFAPSA-N. The full InChI is InChI=1S/C27H27F6N3O4/c1-16(37)23(14-17-12-19(26(28,29)30)15-20(13-17)27(31,32)33)40-25(39)35-9-7-21(8-10-35)36-11-6-18-4-2-3-5-22(18)34-24(36)38/h2-5,12-13,15,21,23H,6-11,14H2,1H3,(H,34,38)/t23-/m1/s1.

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

[(2R)-1-[3,5-bis(trifluoromethyl)phenyl]-3-oxobutan-2-yl] 4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxylate has a molecular weight of 571.52 g/mol, XLogP of 5.92, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R)-1-[3,5-bis(trifluoromethyl)phenyl]-3-oxobutan-2-yl] 4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxylate is sourced from PubChem (CID 147742354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).