(2R,3R,4S,6R)-8-(3-chlorophenyl)-2-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]-1-oxa-8-azaspiro[5.5]undecane-3,5-diol

C24H24ClF3N4O4 — CID 171472111

IUPAC(2R,3R,4S,6R)-8-(3-chlorophenyl)-2-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]-1-oxa-8-azaspiro[5.5]undecane-3,5-diol
SMILESOC[C@H]1O[C@@]2(CCCN(c3cccc(Cl)c3)C2)C(O)[C@@H](n2cc(-c3cc(F)c(F)c(F)c3)nn2)[C@H]1O
InChIInChI=1S/C24H24ClF3N4O4/c25-14-3-1-4-15(9-14)31-6-2-5-24(12-31)23(35)21(22(34)19(11-33)36-24)32-10-18(29-30-32)13-7-16(26)20(28)17(27)8-13/h1,3-4,7-10,19,21-23,33-35H,2,5-6,11-12H2/t19-,21+,22+,23?,24-/m1/s1
InChIKeyYOKSFFMFIVYNMJ-JXYRFVNGSA-N
MW524.93 g/mol
LogP2.71
Rot. Bonds4

About (2R,3R,4S,6R)-8-(3-chlorophenyl)-2-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]-1-oxa-8-azaspiro[5.5]undecane-3,5-diol

(2R,3R,4S,6R)-8-(3-chlorophenyl)-2-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]-1-oxa-8-azaspiro[5.5]undecane-3,5-diol (PubChem CID 171472111) has the molecular formula C24H24ClF3N4O4 and a molecular weight of 524.93 g/mol. Its IUPAC name is (2R,3R,4S,6R)-8-(3-chlorophenyl)-2-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]-1-oxa-8-azaspiro[5.5]undecane-3,5-diol.

Molecular Properties

Compound Name(2R,3R,4S,6R)-8-(3-chlorophenyl)-2-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]-1-oxa-8-azaspiro[5.5]undecane-3,5-diol
PubChem CID171472111
Molecular FormulaC24H24ClF3N4O4
Molecular Weight524.93 g/mol
Exact Mass524.14
IUPAC Name(2R,3R,4S,6R)-8-(3-chlorophenyl)-2-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]-1-oxa-8-azaspiro[5.5]undecane-3,5-diol
SMILESOC[C@H]1O[C@@]2(CCCN(c3cccc(Cl)c3)C2)C(O)[C@@H](n2cc(-c3cc(F)c(F)c(F)c3)nn2)[C@H]1O
InChIInChI=1S/C24H24ClF3N4O4/c25-14-3-1-4-15(9-14)31-6-2-5-24(12-31)23(35)21(22(34)19(11-33)36-24)32-10-18(29-30-32)13-7-16(26)20(28)17(27)8-13/h1,3-4,7-10,19,21-23,33-35H,2,5-6,11-12H2/t19-,21+,22+,23?,24-/m1/s1
InChIKeyYOKSFFMFIVYNMJ-JXYRFVNGSA-N
XLogP2.71
TPSA103.87 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500524.93
LogP ≤ 52.71
H-Bond Donors ≤ 53
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 (2R,3R,4S,6R)-8-(3-chlorophenyl)-2-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]-1-oxa-8-azaspiro[5.5]undecane-3,5-diol?
The IUPAC name of (2R,3R,4S,6R)-8-(3-chlorophenyl)-2-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]-1-oxa-8-azaspiro[5.5]undecane-3,5-diol (CID 171472111) is (2R,3R,4S,6R)-8-(3-chlorophenyl)-2-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]-1-oxa-8-azaspiro[5.5]undecane-3,5-diol.
What is the SMILES notation for (2R,3R,4S,6R)-8-(3-chlorophenyl)-2-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]-1-oxa-8-azaspiro[5.5]undecane-3,5-diol?
The canonical SMILES for (2R,3R,4S,6R)-8-(3-chlorophenyl)-2-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]-1-oxa-8-azaspiro[5.5]undecane-3,5-diol is OC[C@H]1O[C@@]2(CCCN(c3cccc(Cl)c3)C2)C(O)[C@@H](n2cc(-c3cc(F)c(F)c(F)c3)nn2)[C@H]1O.
What is the InChIKey of (2R,3R,4S,6R)-8-(3-chlorophenyl)-2-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]-1-oxa-8-azaspiro[5.5]undecane-3,5-diol?
The InChIKey is YOKSFFMFIVYNMJ-JXYRFVNGSA-N. The full InChI is InChI=1S/C24H24ClF3N4O4/c25-14-3-1-4-15(9-14)31-6-2-5-24(12-31)23(35)21(22(34)19(11-33)36-24)32-10-18(29-30-32)13-7-16(26)20(28)17(27)8-13/h1,3-4,7-10,19,21-23,33-35H,2,5-6,11-12H2/t19-,21+,22+,23?,24-/m1/s1.
What are the key properties of (2R,3R,4S,6R)-8-(3-chlorophenyl)-2-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]-1-oxa-8-azaspiro[5.5]undecane-3,5-diol?
(2R,3R,4S,6R)-8-(3-chlorophenyl)-2-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]-1-oxa-8-azaspiro[5.5]undecane-3,5-diol has a molecular weight of 524.93 g/mol, XLogP of 2.71, 4 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4S,6R)-8-(3-chlorophenyl)-2-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]-1-oxa-8-azaspiro[5.5]undecane-3,5-diol is sourced from PubChem (CID 171472111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).