tert-butyl 4-[7,7-difluoro-3-[[4-(trifluoromethyl)phenyl]methyl]-1,3,4,6,8,8a-hexahydropyrrolo[1,2-a]pyrazin-2-yl]piperidine-1-carboxylate

C25H34F5N3O2 — CID 155577157

IUPACtert-butyl 4-[7,7-difluoro-3-[[4-(trifluoromethyl)phenyl]methyl]-1,3,4,6,8,8a-hexahydropyrrolo[1,2-a]pyrazin-2-yl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(N2CC3CC(F)(F)CN3CC2Cc2ccc(C(F)(F)F)cc2)CC1
InChIInChI=1S/C25H34F5N3O2/c1-23(2,3)35-22(34)31-10-8-19(9-11-31)33-15-21-13-24(26,27)16-32(21)14-20(33)12-17-4-6-18(7-5-17)25(28,29)30/h4-7,19-21H,8-16H2,1-3H3
InChIKeyVEGFQCOKEYQSBY-UHFFFAOYSA-N
MW503.56 g/mol
LogP5.04
Rot. Bonds3

About tert-butyl 4-[7,7-difluoro-3-[[4-(trifluoromethyl)phenyl]methyl]-1,3,4,6,8,8a-hexahydropyrrolo[1,2-a]pyrazin-2-yl]piperidine-1-carboxylate

tert-butyl 4-[7,7-difluoro-3-[[4-(trifluoromethyl)phenyl]methyl]-1,3,4,6,8,8a-hexahydropyrrolo[1,2-a]pyrazin-2-yl]piperidine-1-carboxylate (PubChem CID 155577157) has the molecular formula C25H34F5N3O2 and a molecular weight of 503.56 g/mol. Its IUPAC name is tert-butyl 4-[7,7-difluoro-3-[[4-(trifluoromethyl)phenyl]methyl]-1,3,4,6,8,8a-hexahydropyrrolo[1,2-a]pyrazin-2-yl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[7,7-difluoro-3-[[4-(trifluoromethyl)phenyl]methyl]-1,3,4,6,8,8a-hexahydropyrrolo[1,2-a]pyrazin-2-yl]piperidine-1-carboxylate
PubChem CID155577157
Molecular FormulaC25H34F5N3O2
Molecular Weight503.56 g/mol
Exact Mass503.26
IUPAC Nametert-butyl 4-[7,7-difluoro-3-[[4-(trifluoromethyl)phenyl]methyl]-1,3,4,6,8,8a-hexahydropyrrolo[1,2-a]pyrazin-2-yl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(N2CC3CC(F)(F)CN3CC2Cc2ccc(C(F)(F)F)cc2)CC1
InChIInChI=1S/C25H34F5N3O2/c1-23(2,3)35-22(34)31-10-8-19(9-11-31)33-15-21-13-24(26,27)16-32(21)14-20(33)12-17-4-6-18(7-5-17)25(28,29)30/h4-7,19-21H,8-16H2,1-3H3
InChIKeyVEGFQCOKEYQSBY-UHFFFAOYSA-N
XLogP5.04
TPSA36.02 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500503.56
LogP ≤ 55.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze tert-butyl 4-[7,7-difluoro-3-[[4-(trifluoromethyl)phenyl]methyl]-1,3,4,6,8,8a-hexahydropyrrolo[1,2-a]pyrazin-2-yl]piperidine-1-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[7,7-difluoro-3-[[4-(trifluoromethyl)phenyl]methyl]-1,3,4,6,8,8a-hexahydropyrrolo[1,2-a]pyrazin-2-yl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[7,7-difluoro-3-[[4-(trifluoromethyl)phenyl]methyl]-1,3,4,6,8,8a-hexahydropyrrolo[1,2-a]pyrazin-2-yl]piperidine-1-carboxylate (CID 155577157) is tert-butyl 4-[7,7-difluoro-3-[[4-(trifluoromethyl)phenyl]methyl]-1,3,4,6,8,8a-hexahydropyrrolo[1,2-a]pyrazin-2-yl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[7,7-difluoro-3-[[4-(trifluoromethyl)phenyl]methyl]-1,3,4,6,8,8a-hexahydropyrrolo[1,2-a]pyrazin-2-yl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[7,7-difluoro-3-[[4-(trifluoromethyl)phenyl]methyl]-1,3,4,6,8,8a-hexahydropyrrolo[1,2-a]pyrazin-2-yl]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(N2CC3CC(F)(F)CN3CC2Cc2ccc(C(F)(F)F)cc2)CC1.
What is the InChIKey of tert-butyl 4-[7,7-difluoro-3-[[4-(trifluoromethyl)phenyl]methyl]-1,3,4,6,8,8a-hexahydropyrrolo[1,2-a]pyrazin-2-yl]piperidine-1-carboxylate?
The InChIKey is VEGFQCOKEYQSBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H34F5N3O2/c1-23(2,3)35-22(34)31-10-8-19(9-11-31)33-15-21-13-24(26,27)16-32(21)14-20(33)12-17-4-6-18(7-5-17)25(28,29)30/h4-7,19-21H,8-16H2,1-3H3.
What are the key properties of tert-butyl 4-[7,7-difluoro-3-[[4-(trifluoromethyl)phenyl]methyl]-1,3,4,6,8,8a-hexahydropyrrolo[1,2-a]pyrazin-2-yl]piperidine-1-carboxylate?
tert-butyl 4-[7,7-difluoro-3-[[4-(trifluoromethyl)phenyl]methyl]-1,3,4,6,8,8a-hexahydropyrrolo[1,2-a]pyrazin-2-yl]piperidine-1-carboxylate has a molecular weight of 503.56 g/mol, XLogP of 5.04, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[7,7-difluoro-3-[[4-(trifluoromethyl)phenyl]methyl]-1,3,4,6,8,8a-hexahydropyrrolo[1,2-a]pyrazin-2-yl]piperidine-1-carboxylate is sourced from PubChem (CID 155577157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).