[(2R)-1,1,1-trifluoro-3-hydroxypropan-2-yl] 2-[[6-(difluoromethyl)-2-pyridinyl]oxy]-7-azaspiro[3.5]nonane-7-carboxylate

C18H21F5N2O4 — CID 135252279

IUPAC[(2R)-1,1,1-trifluoro-3-hydroxypropan-2-yl] 2-[[6-(difluoromethyl)-2-pyridinyl]oxy]-7-azaspiro[3.5]nonane-7-carboxylate
SMILESO=C(O[C@H](CO)C(F)(F)F)N1CCC2(CC1)CC(Oc1cccc(C(F)F)n1)C2
InChIInChI=1S/C18H21F5N2O4/c19-15(20)12-2-1-3-14(24-12)28-11-8-17(9-11)4-6-25(7-5-17)16(27)29-13(10-26)18(21,22)23/h1-3,11,13,15,26H,4-10H2/t13-/m1/s1
InChIKeyHWZISMSHMJHRQX-CYBMUJFWSA-N
MW424.37 g/mol
LogP3.70
Rot. Bonds5

About [(2R)-1,1,1-trifluoro-3-hydroxypropan-2-yl] 2-[[6-(difluoromethyl)-2-pyridinyl]oxy]-7-azaspiro[3.5]nonane-7-carboxylate

[(2R)-1,1,1-trifluoro-3-hydroxypropan-2-yl] 2-[[6-(difluoromethyl)-2-pyridinyl]oxy]-7-azaspiro[3.5]nonane-7-carboxylate (PubChem CID 135252279) has the molecular formula C18H21F5N2O4 and a molecular weight of 424.37 g/mol. Its IUPAC name is [(2R)-1,1,1-trifluoro-3-hydroxypropan-2-yl] 2-[[6-(difluoromethyl)-2-pyridinyl]oxy]-7-azaspiro[3.5]nonane-7-carboxylate.

Molecular Properties

Compound Name[(2R)-1,1,1-trifluoro-3-hydroxypropan-2-yl] 2-[[6-(difluoromethyl)-2-pyridinyl]oxy]-7-azaspiro[3.5]nonane-7-carboxylate
PubChem CID135252279
Molecular FormulaC18H21F5N2O4
Molecular Weight424.37 g/mol
Exact Mass424.14
IUPAC Name[(2R)-1,1,1-trifluoro-3-hydroxypropan-2-yl] 2-[[6-(difluoromethyl)-2-pyridinyl]oxy]-7-azaspiro[3.5]nonane-7-carboxylate
SMILESO=C(O[C@H](CO)C(F)(F)F)N1CCC2(CC1)CC(Oc1cccc(C(F)F)n1)C2
InChIInChI=1S/C18H21F5N2O4/c19-15(20)12-2-1-3-14(24-12)28-11-8-17(9-11)4-6-25(7-5-17)16(27)29-13(10-26)18(21,22)23/h1-3,11,13,15,26H,4-10H2/t13-/m1/s1
InChIKeyHWZISMSHMJHRQX-CYBMUJFWSA-N
XLogP3.70
TPSA71.89 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.37
LogP ≤ 53.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [(2R)-1,1,1-trifluoro-3-hydroxypropan-2-yl] 2-[[6-(difluoromethyl)-2-pyridinyl]oxy]-7-azaspiro[3.5]nonane-7-carboxylate?
The IUPAC name of [(2R)-1,1,1-trifluoro-3-hydroxypropan-2-yl] 2-[[6-(difluoromethyl)-2-pyridinyl]oxy]-7-azaspiro[3.5]nonane-7-carboxylate (CID 135252279) is [(2R)-1,1,1-trifluoro-3-hydroxypropan-2-yl] 2-[[6-(difluoromethyl)-2-pyridinyl]oxy]-7-azaspiro[3.5]nonane-7-carboxylate.
What is the SMILES notation for [(2R)-1,1,1-trifluoro-3-hydroxypropan-2-yl] 2-[[6-(difluoromethyl)-2-pyridinyl]oxy]-7-azaspiro[3.5]nonane-7-carboxylate?
The canonical SMILES for [(2R)-1,1,1-trifluoro-3-hydroxypropan-2-yl] 2-[[6-(difluoromethyl)-2-pyridinyl]oxy]-7-azaspiro[3.5]nonane-7-carboxylate is O=C(O[C@H](CO)C(F)(F)F)N1CCC2(CC1)CC(Oc1cccc(C(F)F)n1)C2.
What is the InChIKey of [(2R)-1,1,1-trifluoro-3-hydroxypropan-2-yl] 2-[[6-(difluoromethyl)-2-pyridinyl]oxy]-7-azaspiro[3.5]nonane-7-carboxylate?
The InChIKey is HWZISMSHMJHRQX-CYBMUJFWSA-N. The full InChI is InChI=1S/C18H21F5N2O4/c19-15(20)12-2-1-3-14(24-12)28-11-8-17(9-11)4-6-25(7-5-17)16(27)29-13(10-26)18(21,22)23/h1-3,11,13,15,26H,4-10H2/t13-/m1/s1.
What are the key properties of [(2R)-1,1,1-trifluoro-3-hydroxypropan-2-yl] 2-[[6-(difluoromethyl)-2-pyridinyl]oxy]-7-azaspiro[3.5]nonane-7-carboxylate?
[(2R)-1,1,1-trifluoro-3-hydroxypropan-2-yl] 2-[[6-(difluoromethyl)-2-pyridinyl]oxy]-7-azaspiro[3.5]nonane-7-carboxylate has a molecular weight of 424.37 g/mol, XLogP of 3.70, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1,1,1-trifluoro-3-hydroxypropan-2-yl] 2-[[6-(difluoromethyl)-2-pyridinyl]oxy]-7-azaspiro[3.5]nonane-7-carboxylate is sourced from PubChem (CID 135252279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).