1,1,1,3,3,3-hexafluoropropan-2-yl 4-(6-fluoro-2H-indazol-3-yl)piperidine-1-carboxylate

C16H14F7N3O2 — CID 89480934

IUPAC1,1,1,3,3,3-hexafluoropropan-2-yl 4-(6-fluoro-2H-indazol-3-yl)piperidine-1-carboxylate
SMILESO=C(OC(C(F)(F)F)C(F)(F)F)N1CCC(c2[nH]nc3cc(F)ccc23)CC1
InChIInChI=1S/C16H14F7N3O2/c17-9-1-2-10-11(7-9)24-25-12(10)8-3-5-26(6-4-8)14(27)28-13(15(18,19)20)16(21,22)23/h1-2,7-8,13H,3-6H2,(H,24,25)
InChIKeyLWMRMDYCECTARF-UHFFFAOYSA-N
MW413.29 g/mol
LogP4.51
Rot. Bonds2

About 1,1,1,3,3,3-hexafluoropropan-2-yl 4-(6-fluoro-2H-indazol-3-yl)piperidine-1-carboxylate

1,1,1,3,3,3-hexafluoropropan-2-yl 4-(6-fluoro-2H-indazol-3-yl)piperidine-1-carboxylate (PubChem CID 89480934) has the molecular formula C16H14F7N3O2 and a molecular weight of 413.29 g/mol. Its IUPAC name is 1,1,1,3,3,3-hexafluoropropan-2-yl 4-(6-fluoro-2H-indazol-3-yl)piperidine-1-carboxylate.

Molecular Properties

Compound Name1,1,1,3,3,3-hexafluoropropan-2-yl 4-(6-fluoro-2H-indazol-3-yl)piperidine-1-carboxylate
PubChem CID89480934
Molecular FormulaC16H14F7N3O2
Molecular Weight413.29 g/mol
Exact Mass413.10
IUPAC Name1,1,1,3,3,3-hexafluoropropan-2-yl 4-(6-fluoro-2H-indazol-3-yl)piperidine-1-carboxylate
SMILESO=C(OC(C(F)(F)F)C(F)(F)F)N1CCC(c2[nH]nc3cc(F)ccc23)CC1
InChIInChI=1S/C16H14F7N3O2/c17-9-1-2-10-11(7-9)24-25-12(10)8-3-5-26(6-4-8)14(27)28-13(15(18,19)20)16(21,22)23/h1-2,7-8,13H,3-6H2,(H,24,25)
InChIKeyLWMRMDYCECTARF-UHFFFAOYSA-N
XLogP4.51
TPSA58.22 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.29
LogP ≤ 54.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1,1,1,3,3,3-hexafluoropropan-2-yl 4-(6-fluoro-2H-indazol-3-yl)piperidine-1-carboxylate?
The IUPAC name of 1,1,1,3,3,3-hexafluoropropan-2-yl 4-(6-fluoro-2H-indazol-3-yl)piperidine-1-carboxylate (CID 89480934) is 1,1,1,3,3,3-hexafluoropropan-2-yl 4-(6-fluoro-2H-indazol-3-yl)piperidine-1-carboxylate.
What is the SMILES notation for 1,1,1,3,3,3-hexafluoropropan-2-yl 4-(6-fluoro-2H-indazol-3-yl)piperidine-1-carboxylate?
The canonical SMILES for 1,1,1,3,3,3-hexafluoropropan-2-yl 4-(6-fluoro-2H-indazol-3-yl)piperidine-1-carboxylate is O=C(OC(C(F)(F)F)C(F)(F)F)N1CCC(c2[nH]nc3cc(F)ccc23)CC1.
What is the InChIKey of 1,1,1,3,3,3-hexafluoropropan-2-yl 4-(6-fluoro-2H-indazol-3-yl)piperidine-1-carboxylate?
The InChIKey is LWMRMDYCECTARF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14F7N3O2/c17-9-1-2-10-11(7-9)24-25-12(10)8-3-5-26(6-4-8)14(27)28-13(15(18,19)20)16(21,22)23/h1-2,7-8,13H,3-6H2,(H,24,25).
What are the key properties of 1,1,1,3,3,3-hexafluoropropan-2-yl 4-(6-fluoro-2H-indazol-3-yl)piperidine-1-carboxylate?
1,1,1,3,3,3-hexafluoropropan-2-yl 4-(6-fluoro-2H-indazol-3-yl)piperidine-1-carboxylate has a molecular weight of 413.29 g/mol, XLogP of 4.51, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1,3,3,3-hexafluoropropan-2-yl 4-(6-fluoro-2H-indazol-3-yl)piperidine-1-carboxylate is sourced from PubChem (CID 89480934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).