1,1,1,3,3,3-hexafluoropropan-2-yl 4-[(3-fluoro-4-pyrazol-1-ylphenyl)methyl]piperazine-1-carboxylate

C18H17F7N4O2 — CID 71656214

IUPAC1,1,1,3,3,3-hexafluoropropan-2-yl 4-[(3-fluoro-4-pyrazol-1-ylphenyl)methyl]piperazine-1-carboxylate
SMILESO=C(OC(C(F)(F)F)C(F)(F)F)N1CCN(Cc2ccc(-n3cccn3)c(F)c2)CC1
InChIInChI=1S/C18H17F7N4O2/c19-13-10-12(2-3-14(13)29-5-1-4-26-29)11-27-6-8-28(9-7-27)16(30)31-15(17(20,21)22)18(23,24)25/h1-5,10,15H,6-9,11H2
InChIKeyLDWCADOAPYUVLM-UHFFFAOYSA-N
MW454.35 g/mol
LogP3.76
Rot. Bonds4

About 1,1,1,3,3,3-hexafluoropropan-2-yl 4-[(3-fluoro-4-pyrazol-1-ylphenyl)methyl]piperazine-1-carboxylate

1,1,1,3,3,3-hexafluoropropan-2-yl 4-[(3-fluoro-4-pyrazol-1-ylphenyl)methyl]piperazine-1-carboxylate (PubChem CID 71656214) has the molecular formula C18H17F7N4O2 and a molecular weight of 454.35 g/mol. Its IUPAC name is 1,1,1,3,3,3-hexafluoropropan-2-yl 4-[(3-fluoro-4-pyrazol-1-ylphenyl)methyl]piperazine-1-carboxylate.

Molecular Properties

Compound Name1,1,1,3,3,3-hexafluoropropan-2-yl 4-[(3-fluoro-4-pyrazol-1-ylphenyl)methyl]piperazine-1-carboxylate
PubChem CID71656214
Molecular FormulaC18H17F7N4O2
Molecular Weight454.35 g/mol
Exact Mass454.12
IUPAC Name1,1,1,3,3,3-hexafluoropropan-2-yl 4-[(3-fluoro-4-pyrazol-1-ylphenyl)methyl]piperazine-1-carboxylate
SMILESO=C(OC(C(F)(F)F)C(F)(F)F)N1CCN(Cc2ccc(-n3cccn3)c(F)c2)CC1
InChIInChI=1S/C18H17F7N4O2/c19-13-10-12(2-3-14(13)29-5-1-4-26-29)11-27-6-8-28(9-7-27)16(30)31-15(17(20,21)22)18(23,24)25/h1-5,10,15H,6-9,11H2
InChIKeyLDWCADOAPYUVLM-UHFFFAOYSA-N
XLogP3.76
TPSA50.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.35
LogP ≤ 53.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1,1,1,3,3,3-hexafluoropropan-2-yl 4-[(3-fluoro-4-pyrazol-1-ylphenyl)methyl]piperazine-1-carboxylate?
The IUPAC name of 1,1,1,3,3,3-hexafluoropropan-2-yl 4-[(3-fluoro-4-pyrazol-1-ylphenyl)methyl]piperazine-1-carboxylate (CID 71656214) is 1,1,1,3,3,3-hexafluoropropan-2-yl 4-[(3-fluoro-4-pyrazol-1-ylphenyl)methyl]piperazine-1-carboxylate.
What is the SMILES notation for 1,1,1,3,3,3-hexafluoropropan-2-yl 4-[(3-fluoro-4-pyrazol-1-ylphenyl)methyl]piperazine-1-carboxylate?
The canonical SMILES for 1,1,1,3,3,3-hexafluoropropan-2-yl 4-[(3-fluoro-4-pyrazol-1-ylphenyl)methyl]piperazine-1-carboxylate is O=C(OC(C(F)(F)F)C(F)(F)F)N1CCN(Cc2ccc(-n3cccn3)c(F)c2)CC1.
What is the InChIKey of 1,1,1,3,3,3-hexafluoropropan-2-yl 4-[(3-fluoro-4-pyrazol-1-ylphenyl)methyl]piperazine-1-carboxylate?
The InChIKey is LDWCADOAPYUVLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17F7N4O2/c19-13-10-12(2-3-14(13)29-5-1-4-26-29)11-27-6-8-28(9-7-27)16(30)31-15(17(20,21)22)18(23,24)25/h1-5,10,15H,6-9,11H2.
What are the key properties of 1,1,1,3,3,3-hexafluoropropan-2-yl 4-[(3-fluoro-4-pyrazol-1-ylphenyl)methyl]piperazine-1-carboxylate?
1,1,1,3,3,3-hexafluoropropan-2-yl 4-[(3-fluoro-4-pyrazol-1-ylphenyl)methyl]piperazine-1-carboxylate has a molecular weight of 454.35 g/mol, XLogP of 3.76, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1,3,3,3-hexafluoropropan-2-yl 4-[(3-fluoro-4-pyrazol-1-ylphenyl)methyl]piperazine-1-carboxylate is sourced from PubChem (CID 71656214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).