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

C34H40F6N6O4 — CID 11621800

IUPAC[(2R)-3-[4-amino-3,5-bis(trifluoromethyl)phenyl]-1-oxo-1-(4-piperidin-4-ylpiperazin-1-yl)propan-2-yl] 2-oxospiro[1,3-dihydroquinoline-4,4'-piperidine]-1'-carboxylate
SMILESNc1c(C(F)(F)F)cc(C[C@@H](OC(=O)N2CCC3(CC2)CC(=O)Nc2ccccc23)C(=O)N2CCN(C3CCNCC3)CC2)cc1C(F)(F)F
InChIInChI=1S/C34H40F6N6O4/c35-33(36,37)24-17-21(18-25(29(24)41)34(38,39)40)19-27(30(48)45-15-13-44(14-16-45)22-5-9-42-10-6-22)50-31(49)46-11-7-32(8-12-46)20-28(47)43-26-4-2-1-3-23(26)32/h1-4,17-18,22,27,42H,5-16,19-20,41H2,(H,43,47)/t27-/m1/s1
InChIKeyLRSUMQUUHCHUEB-HHHXNRCGSA-N
MW710.72 g/mol
LogP4.63
Rot. Bonds5

About [(2R)-3-[4-amino-3,5-bis(trifluoromethyl)phenyl]-1-oxo-1-(4-piperidin-4-ylpiperazin-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-ylpiperazin-1-yl)propan-2-yl] 2-oxospiro[1,3-dihydroquinoline-4,4'-piperidine]-1'-carboxylate (PubChem CID 11621800) has the molecular formula C34H40F6N6O4 and a molecular weight of 710.72 g/mol. Its IUPAC name is [(2R)-3-[4-amino-3,5-bis(trifluoromethyl)phenyl]-1-oxo-1-(4-piperidin-4-ylpiperazin-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-ylpiperazin-1-yl)propan-2-yl] 2-oxospiro[1,3-dihydroquinoline-4,4'-piperidine]-1'-carboxylate
PubChem CID11621800
Molecular FormulaC34H40F6N6O4
Molecular Weight710.72 g/mol
Exact Mass710.30
IUPAC Name[(2R)-3-[4-amino-3,5-bis(trifluoromethyl)phenyl]-1-oxo-1-(4-piperidin-4-ylpiperazin-1-yl)propan-2-yl] 2-oxospiro[1,3-dihydroquinoline-4,4'-piperidine]-1'-carboxylate
SMILESNc1c(C(F)(F)F)cc(C[C@@H](OC(=O)N2CCC3(CC2)CC(=O)Nc2ccccc23)C(=O)N2CCN(C3CCNCC3)CC2)cc1C(F)(F)F
InChIInChI=1S/C34H40F6N6O4/c35-33(36,37)24-17-21(18-25(29(24)41)34(38,39)40)19-27(30(48)45-15-13-44(14-16-45)22-5-9-42-10-6-22)50-31(49)46-11-7-32(8-12-46)20-28(47)43-26-4-2-1-3-23(26)32/h1-4,17-18,22,27,42H,5-16,19-20,41H2,(H,43,47)/t27-/m1/s1
InChIKeyLRSUMQUUHCHUEB-HHHXNRCGSA-N
XLogP4.63
TPSA120.24 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms50
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500710.72
LogP ≤ 54.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(2R)-3-[4-amino-3,5-bis(trifluoromethyl)phenyl]-1-oxo-1-(4-piperidin-4-ylpiperazin-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-ylpiperazin-1-yl)propan-2-yl] 2-oxospiro[1,3-dihydroquinoline-4,4'-piperidine]-1'-carboxylate (CID 11621800) is [(2R)-3-[4-amino-3,5-bis(trifluoromethyl)phenyl]-1-oxo-1-(4-piperidin-4-ylpiperazin-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-ylpiperazin-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-ylpiperazin-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)N2CCN(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-ylpiperazin-1-yl)propan-2-yl] 2-oxospiro[1,3-dihydroquinoline-4,4'-piperidine]-1'-carboxylate?
The InChIKey is LRSUMQUUHCHUEB-HHHXNRCGSA-N. The full InChI is InChI=1S/C34H40F6N6O4/c35-33(36,37)24-17-21(18-25(29(24)41)34(38,39)40)19-27(30(48)45-15-13-44(14-16-45)22-5-9-42-10-6-22)50-31(49)46-11-7-32(8-12-46)20-28(47)43-26-4-2-1-3-23(26)32/h1-4,17-18,22,27,42H,5-16,19-20,41H2,(H,43,47)/t27-/m1/s1.
What are the key properties of [(2R)-3-[4-amino-3,5-bis(trifluoromethyl)phenyl]-1-oxo-1-(4-piperidin-4-ylpiperazin-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-ylpiperazin-1-yl)propan-2-yl] 2-oxospiro[1,3-dihydroquinoline-4,4'-piperidine]-1'-carboxylate has a molecular weight of 710.72 g/mol, XLogP of 4.63, 5 rotatable bonds, 3 hydrogen bond donors, and 7 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-ylpiperazin-1-yl)propan-2-yl] 2-oxospiro[1,3-dihydroquinoline-4,4'-piperidine]-1'-carboxylate is sourced from PubChem (CID 11621800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).