[(2R)-1,1,1-trifluorobutan-2-yl] 3-[4-(difluoromethyl)pyrazol-1-yl]-1-oxa-9-azaspiro[5.5]undecane-9-carboxylate

C18H24F5N3O3 — CID 162608577

IUPAC[(2R)-1,1,1-trifluorobutan-2-yl] 3-[4-(difluoromethyl)pyrazol-1-yl]-1-oxa-9-azaspiro[5.5]undecane-9-carboxylate
SMILESCC[C@@H](OC(=O)N1CCC2(CCC(n3cc(C(F)F)cn3)CO2)CC1)C(F)(F)F
InChIInChI=1S/C18H24F5N3O3/c1-2-14(18(21,22)23)29-16(27)25-7-5-17(6-8-25)4-3-13(11-28-17)26-10-12(9-24-26)15(19)20/h9-10,13-15H,2-8,11H2,1H3/t13?,14-/m1/s1
InChIKeySNHOOQQIZYQRPP-ARLHGKGLSA-N
MW425.40 g/mol
LogP4.48
Rot. Bonds4

About [(2R)-1,1,1-trifluorobutan-2-yl] 3-[4-(difluoromethyl)pyrazol-1-yl]-1-oxa-9-azaspiro[5.5]undecane-9-carboxylate

[(2R)-1,1,1-trifluorobutan-2-yl] 3-[4-(difluoromethyl)pyrazol-1-yl]-1-oxa-9-azaspiro[5.5]undecane-9-carboxylate (PubChem CID 162608577) has the molecular formula C18H24F5N3O3 and a molecular weight of 425.40 g/mol. Its IUPAC name is [(2R)-1,1,1-trifluorobutan-2-yl] 3-[4-(difluoromethyl)pyrazol-1-yl]-1-oxa-9-azaspiro[5.5]undecane-9-carboxylate.

Molecular Properties

Compound Name[(2R)-1,1,1-trifluorobutan-2-yl] 3-[4-(difluoromethyl)pyrazol-1-yl]-1-oxa-9-azaspiro[5.5]undecane-9-carboxylate
PubChem CID162608577
Molecular FormulaC18H24F5N3O3
Molecular Weight425.40 g/mol
Exact Mass425.17
IUPAC Name[(2R)-1,1,1-trifluorobutan-2-yl] 3-[4-(difluoromethyl)pyrazol-1-yl]-1-oxa-9-azaspiro[5.5]undecane-9-carboxylate
SMILESCC[C@@H](OC(=O)N1CCC2(CCC(n3cc(C(F)F)cn3)CO2)CC1)C(F)(F)F
InChIInChI=1S/C18H24F5N3O3/c1-2-14(18(21,22)23)29-16(27)25-7-5-17(6-8-25)4-3-13(11-28-17)26-10-12(9-24-26)15(19)20/h9-10,13-15H,2-8,11H2,1H3/t13?,14-/m1/s1
InChIKeySNHOOQQIZYQRPP-ARLHGKGLSA-N
XLogP4.48
TPSA56.59 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.40
LogP ≤ 54.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [(2R)-1,1,1-trifluorobutan-2-yl] 3-[4-(difluoromethyl)pyrazol-1-yl]-1-oxa-9-azaspiro[5.5]undecane-9-carboxylate?
The IUPAC name of [(2R)-1,1,1-trifluorobutan-2-yl] 3-[4-(difluoromethyl)pyrazol-1-yl]-1-oxa-9-azaspiro[5.5]undecane-9-carboxylate (CID 162608577) is [(2R)-1,1,1-trifluorobutan-2-yl] 3-[4-(difluoromethyl)pyrazol-1-yl]-1-oxa-9-azaspiro[5.5]undecane-9-carboxylate.
What is the SMILES notation for [(2R)-1,1,1-trifluorobutan-2-yl] 3-[4-(difluoromethyl)pyrazol-1-yl]-1-oxa-9-azaspiro[5.5]undecane-9-carboxylate?
The canonical SMILES for [(2R)-1,1,1-trifluorobutan-2-yl] 3-[4-(difluoromethyl)pyrazol-1-yl]-1-oxa-9-azaspiro[5.5]undecane-9-carboxylate is CC[C@@H](OC(=O)N1CCC2(CCC(n3cc(C(F)F)cn3)CO2)CC1)C(F)(F)F.
What is the InChIKey of [(2R)-1,1,1-trifluorobutan-2-yl] 3-[4-(difluoromethyl)pyrazol-1-yl]-1-oxa-9-azaspiro[5.5]undecane-9-carboxylate?
The InChIKey is SNHOOQQIZYQRPP-ARLHGKGLSA-N. The full InChI is InChI=1S/C18H24F5N3O3/c1-2-14(18(21,22)23)29-16(27)25-7-5-17(6-8-25)4-3-13(11-28-17)26-10-12(9-24-26)15(19)20/h9-10,13-15H,2-8,11H2,1H3/t13?,14-/m1/s1.
What are the key properties of [(2R)-1,1,1-trifluorobutan-2-yl] 3-[4-(difluoromethyl)pyrazol-1-yl]-1-oxa-9-azaspiro[5.5]undecane-9-carboxylate?
[(2R)-1,1,1-trifluorobutan-2-yl] 3-[4-(difluoromethyl)pyrazol-1-yl]-1-oxa-9-azaspiro[5.5]undecane-9-carboxylate has a molecular weight of 425.40 g/mol, XLogP of 4.48, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1,1,1-trifluorobutan-2-yl] 3-[4-(difluoromethyl)pyrazol-1-yl]-1-oxa-9-azaspiro[5.5]undecane-9-carboxylate is sourced from PubChem (CID 162608577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).