(4R,5S,7R,8R,9S,10R)-4-amino-7-(hydroxymethyl)-9-[4-(3,4,5-trifluorophenyl)pyrazol-1-yl]-1,6-dioxaspiro[4.5]decane-8,10-diol

C18H20F3N3O5 — CID 166457452

IUPAC(4R,5S,7R,8R,9S,10R)-4-amino-7-(hydroxymethyl)-9-[4-(3,4,5-trifluorophenyl)pyrazol-1-yl]-1,6-dioxaspiro[4.5]decane-8,10-diol
SMILESN[C@@H]1CCO[C@]12O[C@H](CO)[C@H](O)[C@H](n1cc(-c3cc(F)c(F)c(F)c3)cn1)[C@H]2O
InChIInChI=1S/C18H20F3N3O5/c19-10-3-8(4-11(20)14(10)21)9-5-23-24(6-9)15-16(26)12(7-25)29-18(17(15)27)13(22)1-2-28-18/h3-6,12-13,15-17,25-27H,1-2,7,22H2/t12-,13-,15+,16+,17-,18+/m1/s1
InChIKeyXBLOSRYZMPGJEY-YYUWBZLNSA-N
MW415.37 g/mol
LogP0.07
Rot. Bonds3

About (4R,5S,7R,8R,9S,10R)-4-amino-7-(hydroxymethyl)-9-[4-(3,4,5-trifluorophenyl)pyrazol-1-yl]-1,6-dioxaspiro[4.5]decane-8,10-diol

(4R,5S,7R,8R,9S,10R)-4-amino-7-(hydroxymethyl)-9-[4-(3,4,5-trifluorophenyl)pyrazol-1-yl]-1,6-dioxaspiro[4.5]decane-8,10-diol (PubChem CID 166457452) has the molecular formula C18H20F3N3O5 and a molecular weight of 415.37 g/mol. Its IUPAC name is (4R,5S,7R,8R,9S,10R)-4-amino-7-(hydroxymethyl)-9-[4-(3,4,5-trifluorophenyl)pyrazol-1-yl]-1,6-dioxaspiro[4.5]decane-8,10-diol.

Molecular Properties

Compound Name(4R,5S,7R,8R,9S,10R)-4-amino-7-(hydroxymethyl)-9-[4-(3,4,5-trifluorophenyl)pyrazol-1-yl]-1,6-dioxaspiro[4.5]decane-8,10-diol
PubChem CID166457452
Molecular FormulaC18H20F3N3O5
Molecular Weight415.37 g/mol
Exact Mass415.14
IUPAC Name(4R,5S,7R,8R,9S,10R)-4-amino-7-(hydroxymethyl)-9-[4-(3,4,5-trifluorophenyl)pyrazol-1-yl]-1,6-dioxaspiro[4.5]decane-8,10-diol
SMILESN[C@@H]1CCO[C@]12O[C@H](CO)[C@H](O)[C@H](n1cc(-c3cc(F)c(F)c(F)c3)cn1)[C@H]2O
InChIInChI=1S/C18H20F3N3O5/c19-10-3-8(4-11(20)14(10)21)9-5-23-24(6-9)15-16(26)12(7-25)29-18(17(15)27)13(22)1-2-28-18/h3-6,12-13,15-17,25-27H,1-2,7,22H2/t12-,13-,15+,16+,17-,18+/m1/s1
InChIKeyXBLOSRYZMPGJEY-YYUWBZLNSA-N
XLogP0.07
TPSA122.99 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.37
LogP ≤ 50.07
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (4R,5S,7R,8R,9S,10R)-4-amino-7-(hydroxymethyl)-9-[4-(3,4,5-trifluorophenyl)pyrazol-1-yl]-1,6-dioxaspiro[4.5]decane-8,10-diol?
The IUPAC name of (4R,5S,7R,8R,9S,10R)-4-amino-7-(hydroxymethyl)-9-[4-(3,4,5-trifluorophenyl)pyrazol-1-yl]-1,6-dioxaspiro[4.5]decane-8,10-diol (CID 166457452) is (4R,5S,7R,8R,9S,10R)-4-amino-7-(hydroxymethyl)-9-[4-(3,4,5-trifluorophenyl)pyrazol-1-yl]-1,6-dioxaspiro[4.5]decane-8,10-diol.
What is the SMILES notation for (4R,5S,7R,8R,9S,10R)-4-amino-7-(hydroxymethyl)-9-[4-(3,4,5-trifluorophenyl)pyrazol-1-yl]-1,6-dioxaspiro[4.5]decane-8,10-diol?
The canonical SMILES for (4R,5S,7R,8R,9S,10R)-4-amino-7-(hydroxymethyl)-9-[4-(3,4,5-trifluorophenyl)pyrazol-1-yl]-1,6-dioxaspiro[4.5]decane-8,10-diol is N[C@@H]1CCO[C@]12O[C@H](CO)[C@H](O)[C@H](n1cc(-c3cc(F)c(F)c(F)c3)cn1)[C@H]2O.
What is the InChIKey of (4R,5S,7R,8R,9S,10R)-4-amino-7-(hydroxymethyl)-9-[4-(3,4,5-trifluorophenyl)pyrazol-1-yl]-1,6-dioxaspiro[4.5]decane-8,10-diol?
The InChIKey is XBLOSRYZMPGJEY-YYUWBZLNSA-N. The full InChI is InChI=1S/C18H20F3N3O5/c19-10-3-8(4-11(20)14(10)21)9-5-23-24(6-9)15-16(26)12(7-25)29-18(17(15)27)13(22)1-2-28-18/h3-6,12-13,15-17,25-27H,1-2,7,22H2/t12-,13-,15+,16+,17-,18+/m1/s1.
What are the key properties of (4R,5S,7R,8R,9S,10R)-4-amino-7-(hydroxymethyl)-9-[4-(3,4,5-trifluorophenyl)pyrazol-1-yl]-1,6-dioxaspiro[4.5]decane-8,10-diol?
(4R,5S,7R,8R,9S,10R)-4-amino-7-(hydroxymethyl)-9-[4-(3,4,5-trifluorophenyl)pyrazol-1-yl]-1,6-dioxaspiro[4.5]decane-8,10-diol has a molecular weight of 415.37 g/mol, XLogP of 0.07, 3 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,5S,7R,8R,9S,10R)-4-amino-7-(hydroxymethyl)-9-[4-(3,4,5-trifluorophenyl)pyrazol-1-yl]-1,6-dioxaspiro[4.5]decane-8,10-diol is sourced from PubChem (CID 166457452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).