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

C26H26ClF3N4O5 — CID 166457292

IUPAC2-(3-chlorophenyl)-1-[(2R,3R,4S,5R,6R)-3,5-dihydroxy-2-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]-1-oxa-8-azaspiro[5.5]undecan-8-yl]ethanone
SMILESO=C(Cc1cccc(Cl)c1)N1CCC[C@]2(C1)O[C@H](CO)[C@H](O)[C@H](n1cc(-c3cc(F)c(F)c(F)c3)nn1)[C@H]2O
InChIInChI=1S/C26H26ClF3N4O5/c27-16-4-1-3-14(7-16)8-21(36)33-6-2-5-26(13-33)25(38)23(24(37)20(12-35)39-26)34-11-19(31-32-34)15-9-17(28)22(30)18(29)10-15/h1,3-4,7,9-11,20,23-25,35,37-38H,2,5-6,8,12-13H2/t20-,23+,24+,25-,26-/m1/s1
InChIKeyCIBQIVXZPAIWSI-KCQKKKKCSA-N
MW566.96 g/mol
LogP2.27
Rot. Bonds5

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

2-(3-chlorophenyl)-1-[(2R,3R,4S,5R,6R)-3,5-dihydroxy-2-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]-1-oxa-8-azaspiro[5.5]undecan-8-yl]ethanone (PubChem CID 166457292) has the molecular formula C26H26ClF3N4O5 and a molecular weight of 566.96 g/mol. Its IUPAC name is 2-(3-chlorophenyl)-1-[(2R,3R,4S,5R,6R)-3,5-dihydroxy-2-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]-1-oxa-8-azaspiro[5.5]undecan-8-yl]ethanone.

Molecular Properties

Compound Name2-(3-chlorophenyl)-1-[(2R,3R,4S,5R,6R)-3,5-dihydroxy-2-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]-1-oxa-8-azaspiro[5.5]undecan-8-yl]ethanone
PubChem CID166457292
Molecular FormulaC26H26ClF3N4O5
Molecular Weight566.96 g/mol
Exact Mass566.15
IUPAC Name2-(3-chlorophenyl)-1-[(2R,3R,4S,5R,6R)-3,5-dihydroxy-2-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]-1-oxa-8-azaspiro[5.5]undecan-8-yl]ethanone
SMILESO=C(Cc1cccc(Cl)c1)N1CCC[C@]2(C1)O[C@H](CO)[C@H](O)[C@H](n1cc(-c3cc(F)c(F)c(F)c3)nn1)[C@H]2O
InChIInChI=1S/C26H26ClF3N4O5/c27-16-4-1-3-14(7-16)8-21(36)33-6-2-5-26(13-33)25(38)23(24(37)20(12-35)39-26)34-11-19(31-32-34)15-9-17(28)22(30)18(29)10-15/h1,3-4,7,9-11,20,23-25,35,37-38H,2,5-6,8,12-13H2/t20-,23+,24+,25-,26-/m1/s1
InChIKeyCIBQIVXZPAIWSI-KCQKKKKCSA-N
XLogP2.27
TPSA120.94 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500566.96
LogP ≤ 52.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 2-(3-chlorophenyl)-1-[(2R,3R,4S,5R,6R)-3,5-dihydroxy-2-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]-1-oxa-8-azaspiro[5.5]undecan-8-yl]ethanone with MolForge

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Related Compounds

(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
[(2R,3R,4S,5R,6R)-3,5-dihydroxy-2-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]-1-oxa-8-azaspiro[5.5]undecan-8-yl]-naphthalen-2-ylmethanone
CID 166457239
(2R,4S,5R)-2-(3-chlorophenyl)sulfanyl-6-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxane-3,5-diol
CID 122468143
(2R,5R)-2-(4-chlorophenyl)sulfinyl-6-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxane-3,5-diol
CID 163526174
2-[[(5S,7R,8R,9S,10R)-8-hydroxy-7-(hydroxymethyl)-9-[4-(3,4,5-trifluorophenyl)triazol-1-yl]-1,6-dioxaspiro[4.5]decan-10-yl]oxy]acetic acid
CID 166457279
[(2R,3R,4S,5R,6S)-3-hydroxy-2-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]-1,7-dioxaspiro[5.5]undecan-5-yl] dihydrogen phosphate
CID 166457408
(5S,7R,8R,9S,10R)-7-(hydroxymethyl)-10-[[3-(trifluoromethyl)phenyl]methoxy]-9-[4-(3,4,5-trifluorophenyl)triazol-1-yl]-1,6-dioxaspiro[4.5]decan-8-ol
CID 166457341
N-[(2-chlorophenyl)methyl]-3,5-dihydroxy-N-[(1S,2S)-2-hydroxycyclohexyl]-6-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxane-2-carboxamide
CID 165382636
[(5S,7R,8R,9S,10R)-8-hydroxy-7-(hydroxymethyl)-9-[4-(3,4,5-trifluorophenyl)triazol-1-yl]-1,6-dioxaspiro[4.5]decan-10-yl] pyridine-3-carboxylate
CID 166457300
2-(3-chlorophenyl)-1-[(5S,6S)-6-hydroxy-1-oxa-9-azaspiro[4.5]decan-9-yl]ethanone
CID 110156721
(2R,3R,4S,5R,6R)-2-[(S)-(2-chloro-3-pyridinyl)sulfinyl]-6-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxane-3,5-diol
CID 122443473
(2R,3R,4S,5R,6S)-6-[2-(3-chlorophenyl)-1,2,4-triazol-3-yl]-5-ethoxy-2-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-3-ol
CID 138516963

Frequently Asked Questions

What is the IUPAC name of 2-(3-chlorophenyl)-1-[(2R,3R,4S,5R,6R)-3,5-dihydroxy-2-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]-1-oxa-8-azaspiro[5.5]undecan-8-yl]ethanone?
The IUPAC name of 2-(3-chlorophenyl)-1-[(2R,3R,4S,5R,6R)-3,5-dihydroxy-2-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]-1-oxa-8-azaspiro[5.5]undecan-8-yl]ethanone (CID 166457292) is 2-(3-chlorophenyl)-1-[(2R,3R,4S,5R,6R)-3,5-dihydroxy-2-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]-1-oxa-8-azaspiro[5.5]undecan-8-yl]ethanone.
What is the SMILES notation for 2-(3-chlorophenyl)-1-[(2R,3R,4S,5R,6R)-3,5-dihydroxy-2-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]-1-oxa-8-azaspiro[5.5]undecan-8-yl]ethanone?
The canonical SMILES for 2-(3-chlorophenyl)-1-[(2R,3R,4S,5R,6R)-3,5-dihydroxy-2-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]-1-oxa-8-azaspiro[5.5]undecan-8-yl]ethanone is O=C(Cc1cccc(Cl)c1)N1CCC[C@]2(C1)O[C@H](CO)[C@H](O)[C@H](n1cc(-c3cc(F)c(F)c(F)c3)nn1)[C@H]2O.
What is the InChIKey of 2-(3-chlorophenyl)-1-[(2R,3R,4S,5R,6R)-3,5-dihydroxy-2-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]-1-oxa-8-azaspiro[5.5]undecan-8-yl]ethanone?
The InChIKey is CIBQIVXZPAIWSI-KCQKKKKCSA-N. The full InChI is InChI=1S/C26H26ClF3N4O5/c27-16-4-1-3-14(7-16)8-21(36)33-6-2-5-26(13-33)25(38)23(24(37)20(12-35)39-26)34-11-19(31-32-34)15-9-17(28)22(30)18(29)10-15/h1,3-4,7,9-11,20,23-25,35,37-38H,2,5-6,8,12-13H2/t20-,23+,24+,25-,26-/m1/s1.
What are the key properties of 2-(3-chlorophenyl)-1-[(2R,3R,4S,5R,6R)-3,5-dihydroxy-2-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]-1-oxa-8-azaspiro[5.5]undecan-8-yl]ethanone?
2-(3-chlorophenyl)-1-[(2R,3R,4S,5R,6R)-3,5-dihydroxy-2-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]-1-oxa-8-azaspiro[5.5]undecan-8-yl]ethanone has a molecular weight of 566.96 g/mol, XLogP of 2.27, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-chlorophenyl)-1-[(2R,3R,4S,5R,6R)-3,5-dihydroxy-2-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]-1-oxa-8-azaspiro[5.5]undecan-8-yl]ethanone is sourced from PubChem (CID 166457292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).