[3,5-bis(trifluoromethyl)phenyl]methyl 2-[(8aR)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate

C23H24F6N4O3 — CID 118875563

IUPAC[3,5-bis(trifluoromethyl)phenyl]methyl 2-[(8aR)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate
SMILESO=C(OCc1cc(C(F)(F)F)cc(C(F)(F)F)c1)N1CCn2nc(C3CN4CCC[C@@H]4CO3)cc2C1
InChIInChI=1S/C23H24F6N4O3/c24-22(25,26)15-6-14(7-16(8-15)23(27,28)29)12-36-21(34)32-4-5-33-18(10-32)9-19(30-33)20-11-31-3-1-2-17(31)13-35-20/h6-9,17,20H,1-5,10-13H2/t17-,20?/m1/s1
InChIKeyFVNZFEQGIJYVFJ-DIAVIDTQSA-N
MW518.46 g/mol
LogP4.61
Rot. Bonds3

About [3,5-bis(trifluoromethyl)phenyl]methyl 2-[(8aR)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate

[3,5-bis(trifluoromethyl)phenyl]methyl 2-[(8aR)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate (PubChem CID 118875563) has the molecular formula C23H24F6N4O3 and a molecular weight of 518.46 g/mol. Its IUPAC name is [3,5-bis(trifluoromethyl)phenyl]methyl 2-[(8aR)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate.

Molecular Properties

Compound Name[3,5-bis(trifluoromethyl)phenyl]methyl 2-[(8aR)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate
PubChem CID118875563
Molecular FormulaC23H24F6N4O3
Molecular Weight518.46 g/mol
Exact Mass518.18
IUPAC Name[3,5-bis(trifluoromethyl)phenyl]methyl 2-[(8aR)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate
SMILESO=C(OCc1cc(C(F)(F)F)cc(C(F)(F)F)c1)N1CCn2nc(C3CN4CCC[C@@H]4CO3)cc2C1
InChIInChI=1S/C23H24F6N4O3/c24-22(25,26)15-6-14(7-16(8-15)23(27,28)29)12-36-21(34)32-4-5-33-18(10-32)9-19(30-33)20-11-31-3-1-2-17(31)13-35-20/h6-9,17,20H,1-5,10-13H2/t17-,20?/m1/s1
InChIKeyFVNZFEQGIJYVFJ-DIAVIDTQSA-N
XLogP4.61
TPSA59.83 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500518.46
LogP ≤ 54.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze [3,5-bis(trifluoromethyl)phenyl]methyl 2-[(8aR)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [3,5-bis(trifluoromethyl)phenyl]methyl 2-[(8aR)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate?
The IUPAC name of [3,5-bis(trifluoromethyl)phenyl]methyl 2-[(8aR)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate (CID 118875563) is [3,5-bis(trifluoromethyl)phenyl]methyl 2-[(8aR)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate.
What is the SMILES notation for [3,5-bis(trifluoromethyl)phenyl]methyl 2-[(8aR)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate?
The canonical SMILES for [3,5-bis(trifluoromethyl)phenyl]methyl 2-[(8aR)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate is O=C(OCc1cc(C(F)(F)F)cc(C(F)(F)F)c1)N1CCn2nc(C3CN4CCC[C@@H]4CO3)cc2C1.
What is the InChIKey of [3,5-bis(trifluoromethyl)phenyl]methyl 2-[(8aR)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate?
The InChIKey is FVNZFEQGIJYVFJ-DIAVIDTQSA-N. The full InChI is InChI=1S/C23H24F6N4O3/c24-22(25,26)15-6-14(7-16(8-15)23(27,28)29)12-36-21(34)32-4-5-33-18(10-32)9-19(30-33)20-11-31-3-1-2-17(31)13-35-20/h6-9,17,20H,1-5,10-13H2/t17-,20?/m1/s1.
What are the key properties of [3,5-bis(trifluoromethyl)phenyl]methyl 2-[(8aR)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate?
[3,5-bis(trifluoromethyl)phenyl]methyl 2-[(8aR)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate has a molecular weight of 518.46 g/mol, XLogP of 4.61, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3,5-bis(trifluoromethyl)phenyl]methyl 2-[(8aR)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate is sourced from PubChem (CID 118875563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).