1-[3,3-dimethyl-1'-[1-[4-(3,3,3-trifluoropropoxymethyl)phenyl]ethenyl]spiro[2,4-dihydropyrrolo[1,2-a]pyrazine-1,4'-piperidine]-6-yl]-2-fluoroethanone

C27H33F4N3O2 — CID 162544294

IUPAC1-[3,3-dimethyl-1'-[1-[4-(3,3,3-trifluoropropoxymethyl)phenyl]ethenyl]spiro[2,4-dihydropyrrolo[1,2-a]pyrazine-1,4'-piperidine]-6-yl]-2-fluoroethanone
SMILESC=C(c1ccc(COCCC(F)(F)F)cc1)N1CCC2(CC1)NC(C)(C)Cn1c(C(=O)CF)ccc12
InChIInChI=1S/C27H33F4N3O2/c1-19(21-6-4-20(5-7-21)17-36-15-12-27(29,30)31)33-13-10-26(11-14-33)24-9-8-22(23(35)16-28)34(24)18-25(2,3)32-26/h4-9,32H,1,10-18H2,2-3H3
InChIKeyVGJJAUKBJFDWBE-UHFFFAOYSA-N
MW507.57 g/mol
LogP5.45
Rot. Bonds8

About 1-[3,3-dimethyl-1'-[1-[4-(3,3,3-trifluoropropoxymethyl)phenyl]ethenyl]spiro[2,4-dihydropyrrolo[1,2-a]pyrazine-1,4'-piperidine]-6-yl]-2-fluoroethanone

1-[3,3-dimethyl-1'-[1-[4-(3,3,3-trifluoropropoxymethyl)phenyl]ethenyl]spiro[2,4-dihydropyrrolo[1,2-a]pyrazine-1,4'-piperidine]-6-yl]-2-fluoroethanone (PubChem CID 162544294) has the molecular formula C27H33F4N3O2 and a molecular weight of 507.57 g/mol. Its IUPAC name is 1-[3,3-dimethyl-1'-[1-[4-(3,3,3-trifluoropropoxymethyl)phenyl]ethenyl]spiro[2,4-dihydropyrrolo[1,2-a]pyrazine-1,4'-piperidine]-6-yl]-2-fluoroethanone.

Molecular Properties

Compound Name1-[3,3-dimethyl-1'-[1-[4-(3,3,3-trifluoropropoxymethyl)phenyl]ethenyl]spiro[2,4-dihydropyrrolo[1,2-a]pyrazine-1,4'-piperidine]-6-yl]-2-fluoroethanone
PubChem CID162544294
Molecular FormulaC27H33F4N3O2
Molecular Weight507.57 g/mol
Exact Mass507.25
IUPAC Name1-[3,3-dimethyl-1'-[1-[4-(3,3,3-trifluoropropoxymethyl)phenyl]ethenyl]spiro[2,4-dihydropyrrolo[1,2-a]pyrazine-1,4'-piperidine]-6-yl]-2-fluoroethanone
SMILESC=C(c1ccc(COCCC(F)(F)F)cc1)N1CCC2(CC1)NC(C)(C)Cn1c(C(=O)CF)ccc12
InChIInChI=1S/C27H33F4N3O2/c1-19(21-6-4-20(5-7-21)17-36-15-12-27(29,30)31)33-13-10-26(11-14-33)24-9-8-22(23(35)16-28)34(24)18-25(2,3)32-26/h4-9,32H,1,10-18H2,2-3H3
InChIKeyVGJJAUKBJFDWBE-UHFFFAOYSA-N
XLogP5.45
TPSA46.50 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500507.57
LogP ≤ 55.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[3,3-dimethyl-1'-[1-[4-(3,3,3-trifluoropropoxymethyl)phenyl]ethenyl]spiro[2,4-dihydropyrrolo[1,2-a]pyrazine-1,4'-piperidine]-6-yl]-2-fluoroethanone?
The IUPAC name of 1-[3,3-dimethyl-1'-[1-[4-(3,3,3-trifluoropropoxymethyl)phenyl]ethenyl]spiro[2,4-dihydropyrrolo[1,2-a]pyrazine-1,4'-piperidine]-6-yl]-2-fluoroethanone (CID 162544294) is 1-[3,3-dimethyl-1'-[1-[4-(3,3,3-trifluoropropoxymethyl)phenyl]ethenyl]spiro[2,4-dihydropyrrolo[1,2-a]pyrazine-1,4'-piperidine]-6-yl]-2-fluoroethanone.
What is the SMILES notation for 1-[3,3-dimethyl-1'-[1-[4-(3,3,3-trifluoropropoxymethyl)phenyl]ethenyl]spiro[2,4-dihydropyrrolo[1,2-a]pyrazine-1,4'-piperidine]-6-yl]-2-fluoroethanone?
The canonical SMILES for 1-[3,3-dimethyl-1'-[1-[4-(3,3,3-trifluoropropoxymethyl)phenyl]ethenyl]spiro[2,4-dihydropyrrolo[1,2-a]pyrazine-1,4'-piperidine]-6-yl]-2-fluoroethanone is C=C(c1ccc(COCCC(F)(F)F)cc1)N1CCC2(CC1)NC(C)(C)Cn1c(C(=O)CF)ccc12.
What is the InChIKey of 1-[3,3-dimethyl-1'-[1-[4-(3,3,3-trifluoropropoxymethyl)phenyl]ethenyl]spiro[2,4-dihydropyrrolo[1,2-a]pyrazine-1,4'-piperidine]-6-yl]-2-fluoroethanone?
The InChIKey is VGJJAUKBJFDWBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33F4N3O2/c1-19(21-6-4-20(5-7-21)17-36-15-12-27(29,30)31)33-13-10-26(11-14-33)24-9-8-22(23(35)16-28)34(24)18-25(2,3)32-26/h4-9,32H,1,10-18H2,2-3H3.
What are the key properties of 1-[3,3-dimethyl-1'-[1-[4-(3,3,3-trifluoropropoxymethyl)phenyl]ethenyl]spiro[2,4-dihydropyrrolo[1,2-a]pyrazine-1,4'-piperidine]-6-yl]-2-fluoroethanone?
1-[3,3-dimethyl-1'-[1-[4-(3,3,3-trifluoropropoxymethyl)phenyl]ethenyl]spiro[2,4-dihydropyrrolo[1,2-a]pyrazine-1,4'-piperidine]-6-yl]-2-fluoroethanone has a molecular weight of 507.57 g/mol, XLogP of 5.45, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3,3-dimethyl-1'-[1-[4-(3,3,3-trifluoropropoxymethyl)phenyl]ethenyl]spiro[2,4-dihydropyrrolo[1,2-a]pyrazine-1,4'-piperidine]-6-yl]-2-fluoroethanone is sourced from PubChem (CID 162544294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).