[(2R)-3-[4-amino-3,5-bis(trifluoromethyl)phenyl]-1-oxo-1-(4-piperidin-4-ylpiperidin-1-yl)propan-2-yl] 2-oxospiro[1,3-dihydroquinoline-4,4'-piperidine]-1'-carboxylate

C35H41F6N5O4 — CID 11592850

About [(2R)-3-[4-amino-3,5-bis(trifluoromethyl)phenyl]-1-oxo-1-(4-piperidin-4-ylpiperidin-1-yl)propan-2-yl] 2-oxospiro[1,3-dihydroquinoline-4,4'-piperidine]-1'-carboxylate

[(2R)-3-[4-amino-3,5-bis(trifluoromethyl)phenyl]-1-oxo-1-(4-piperidin-4-ylpiperidin-1-yl)propan-2-yl] 2-oxospiro[1,3-dihydroquinoline-4,4'-piperidine]-1'-carboxylate (PubChem CID 11592850) has the molecular formula C35H41F6N5O4 and a molecular weight of 709.73 g/mol. Its IUPAC name is [(2R)-3-[4-amino-3,5-bis(trifluoromethyl)phenyl]-1-oxo-1-(4-piperidin-4-ylpiperidin-1-yl)propan-2-yl] 2-oxospiro[1,3-dihydroquinoline-4,4'-piperidine]-1'-carboxylate.

Molecular Properties

• Compound Name: [(2R)-3-[4-amino-3,5-bis(trifluoromethyl)phenyl]-1-oxo-1-(4-piperidin-4-ylpiperidin-1-yl)propan-2-yl] 2-oxospiro[1,3-dihydroquinoline-4,4'-piperidine]-1'-carboxylate
• PubChem CID: 11592850
• Molecular Formula: C35H41F6N5O4
• Molecular Weight: 709.73 g/mol
• Exact Mass: 709.31
• IUPAC Name: [(2R)-3-[4-amino-3,5-bis(trifluoromethyl)phenyl]-1-oxo-1-(4-piperidin-4-ylpiperidin-1-yl)propan-2-yl] 2-oxospiro[1,3-dihydroquinoline-4,4'-piperidine]-1'-carboxylate
• SMILES: Nc1c(C(F)(F)F)cc(C[C@@H](OC(=O)N2CCC3(CC2)CC(=O)Nc2ccccc23)C(=O)N2CCC(C3CCNCC3)CC2)cc1C(F)(F)F
• InChI: InChI=1S/C35H41F6N5O4/c36-34(37,38)25-17-21(18-26(30(25)42)35(39,40)41)19-28(31(48)45-13-7-23(8-14-45)22-5-11-43-12-6-22)50-32(49)46-15-9-33(10-16-46)20-29(47)44-27-4-2-1-3-24(27)33/h1-4,17-18,22-23,28,43H,5-16,19-20,42H2,(H,44,47)/t28-/m1/s1
• InChIKey: ZSVIHCBDRGVGDK-MUUNZHRXSA-N
• XLogP: 5.97
• TPSA: 117.00 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	709.73
LogP ≤ 5	5.97
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(2R)-3-[4-amino-3,5-bis(trifluoromethyl)phenyl]-1-oxo-1-(4-piperidin-4-ylpiperidin-1-yl)propan-2-yl] 2-oxospiro[1,3-dihydroquinoline-4,4'-piperidine]-1'-carboxylate?

The IUPAC name of [(2R)-3-[4-amino-3,5-bis(trifluoromethyl)phenyl]-1-oxo-1-(4-piperidin-4-ylpiperidin-1-yl)propan-2-yl] 2-oxospiro[1,3-dihydroquinoline-4,4'-piperidine]-1'-carboxylate (CID 11592850) is [(2R)-3-[4-amino-3,5-bis(trifluoromethyl)phenyl]-1-oxo-1-(4-piperidin-4-ylpiperidin-1-yl)propan-2-yl] 2-oxospiro[1,3-dihydroquinoline-4,4'-piperidine]-1'-carboxylate.

What is the SMILES notation for [(2R)-3-[4-amino-3,5-bis(trifluoromethyl)phenyl]-1-oxo-1-(4-piperidin-4-ylpiperidin-1-yl)propan-2-yl] 2-oxospiro[1,3-dihydroquinoline-4,4'-piperidine]-1'-carboxylate?

The canonical SMILES for [(2R)-3-[4-amino-3,5-bis(trifluoromethyl)phenyl]-1-oxo-1-(4-piperidin-4-ylpiperidin-1-yl)propan-2-yl] 2-oxospiro[1,3-dihydroquinoline-4,4'-piperidine]-1'-carboxylate is Nc1c(C(F)(F)F)cc(C[C@@H](OC(=O)N2CCC3(CC2)CC(=O)Nc2ccccc23)C(=O)N2CCC(C3CCNCC3)CC2)cc1C(F)(F)F.

What is the InChIKey of [(2R)-3-[4-amino-3,5-bis(trifluoromethyl)phenyl]-1-oxo-1-(4-piperidin-4-ylpiperidin-1-yl)propan-2-yl] 2-oxospiro[1,3-dihydroquinoline-4,4'-piperidine]-1'-carboxylate?

The InChIKey is ZSVIHCBDRGVGDK-MUUNZHRXSA-N. The full InChI is InChI=1S/C35H41F6N5O4/c36-34(37,38)25-17-21(18-26(30(25)42)35(39,40)41)19-28(31(48)45-13-7-23(8-14-45)22-5-11-43-12-6-22)50-32(49)46-15-9-33(10-16-46)20-29(47)44-27-4-2-1-3-24(27)33/h1-4,17-18,22-23,28,43H,5-16,19-20,42H2,(H,44,47)/t28-/m1/s1.

What are the key properties of [(2R)-3-[4-amino-3,5-bis(trifluoromethyl)phenyl]-1-oxo-1-(4-piperidin-4-ylpiperidin-1-yl)propan-2-yl] 2-oxospiro[1,3-dihydroquinoline-4,4'-piperidine]-1'-carboxylate?

[(2R)-3-[4-amino-3,5-bis(trifluoromethyl)phenyl]-1-oxo-1-(4-piperidin-4-ylpiperidin-1-yl)propan-2-yl] 2-oxospiro[1,3-dihydroquinoline-4,4'-piperidine]-1'-carboxylate has a molecular weight of 709.73 g/mol, XLogP of 5.97, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R)-3-[4-amino-3,5-bis(trifluoromethyl)phenyl]-1-oxo-1-(4-piperidin-4-ylpiperidin-1-yl)propan-2-yl] 2-oxospiro[1,3-dihydroquinoline-4,4'-piperidine]-1'-carboxylate is sourced from PubChem (CID 11592850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).