ethyl 4-[2-(3,3,3-trifluoropropanoyl)spiro[1,3-dihydroisoquinoline-4,4'-piperidine]-1'-yl]piperidine-1-carboxylate

C24H32F3N3O3 — CID 58089564

IUPACethyl 4-[2-(3,3,3-trifluoropropanoyl)spiro[1,3-dihydroisoquinoline-4,4'-piperidine]-1'-yl]piperidine-1-carboxylate
SMILESCCOC(=O)N1CCC(N2CCC3(CC2)CN(C(=O)CC(F)(F)F)Cc2ccccc23)CC1
InChIInChI=1S/C24H32F3N3O3/c1-2-33-22(32)29-11-7-19(8-12-29)28-13-9-23(10-14-28)17-30(21(31)15-24(25,26)27)16-18-5-3-4-6-20(18)23/h3-6,19H,2,7-17H2,1H3
InChIKeyGUSQKDYCCBTEOE-UHFFFAOYSA-N
MW467.53 g/mol
LogP3.94
Rot. Bonds3

About ethyl 4-[2-(3,3,3-trifluoropropanoyl)spiro[1,3-dihydroisoquinoline-4,4'-piperidine]-1'-yl]piperidine-1-carboxylate

ethyl 4-[2-(3,3,3-trifluoropropanoyl)spiro[1,3-dihydroisoquinoline-4,4'-piperidine]-1'-yl]piperidine-1-carboxylate (PubChem CID 58089564) has the molecular formula C24H32F3N3O3 and a molecular weight of 467.53 g/mol. Its IUPAC name is ethyl 4-[2-(3,3,3-trifluoropropanoyl)spiro[1,3-dihydroisoquinoline-4,4'-piperidine]-1'-yl]piperidine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[2-(3,3,3-trifluoropropanoyl)spiro[1,3-dihydroisoquinoline-4,4'-piperidine]-1'-yl]piperidine-1-carboxylate
PubChem CID58089564
Molecular FormulaC24H32F3N3O3
Molecular Weight467.53 g/mol
Exact Mass467.24
IUPAC Nameethyl 4-[2-(3,3,3-trifluoropropanoyl)spiro[1,3-dihydroisoquinoline-4,4'-piperidine]-1'-yl]piperidine-1-carboxylate
SMILESCCOC(=O)N1CCC(N2CCC3(CC2)CN(C(=O)CC(F)(F)F)Cc2ccccc23)CC1
InChIInChI=1S/C24H32F3N3O3/c1-2-33-22(32)29-11-7-19(8-12-29)28-13-9-23(10-14-28)17-30(21(31)15-24(25,26)27)16-18-5-3-4-6-20(18)23/h3-6,19H,2,7-17H2,1H3
InChIKeyGUSQKDYCCBTEOE-UHFFFAOYSA-N
XLogP3.94
TPSA53.09 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.53
LogP ≤ 53.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze ethyl 4-[2-(3,3,3-trifluoropropanoyl)spiro[1,3-dihydroisoquinoline-4,4'-piperidine]-1'-yl]piperidine-1-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[2-(3,3,3-trifluoropropanoyl)spiro[1,3-dihydroisoquinoline-4,4'-piperidine]-1'-yl]piperidine-1-carboxylate?
The IUPAC name of ethyl 4-[2-(3,3,3-trifluoropropanoyl)spiro[1,3-dihydroisoquinoline-4,4'-piperidine]-1'-yl]piperidine-1-carboxylate (CID 58089564) is ethyl 4-[2-(3,3,3-trifluoropropanoyl)spiro[1,3-dihydroisoquinoline-4,4'-piperidine]-1'-yl]piperidine-1-carboxylate.
What is the SMILES notation for ethyl 4-[2-(3,3,3-trifluoropropanoyl)spiro[1,3-dihydroisoquinoline-4,4'-piperidine]-1'-yl]piperidine-1-carboxylate?
The canonical SMILES for ethyl 4-[2-(3,3,3-trifluoropropanoyl)spiro[1,3-dihydroisoquinoline-4,4'-piperidine]-1'-yl]piperidine-1-carboxylate is CCOC(=O)N1CCC(N2CCC3(CC2)CN(C(=O)CC(F)(F)F)Cc2ccccc23)CC1.
What is the InChIKey of ethyl 4-[2-(3,3,3-trifluoropropanoyl)spiro[1,3-dihydroisoquinoline-4,4'-piperidine]-1'-yl]piperidine-1-carboxylate?
The InChIKey is GUSQKDYCCBTEOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H32F3N3O3/c1-2-33-22(32)29-11-7-19(8-12-29)28-13-9-23(10-14-28)17-30(21(31)15-24(25,26)27)16-18-5-3-4-6-20(18)23/h3-6,19H,2,7-17H2,1H3.
What are the key properties of ethyl 4-[2-(3,3,3-trifluoropropanoyl)spiro[1,3-dihydroisoquinoline-4,4'-piperidine]-1'-yl]piperidine-1-carboxylate?
ethyl 4-[2-(3,3,3-trifluoropropanoyl)spiro[1,3-dihydroisoquinoline-4,4'-piperidine]-1'-yl]piperidine-1-carboxylate has a molecular weight of 467.53 g/mol, XLogP of 3.94, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[2-(3,3,3-trifluoropropanoyl)spiro[1,3-dihydroisoquinoline-4,4'-piperidine]-1'-yl]piperidine-1-carboxylate is sourced from PubChem (CID 58089564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).