(2R,3R,4S,5R,6S)-5-[(3-fluorophenyl)methoxy]-2-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]-1,7-dioxaspiro[5.5]undecan-3-ol

C25H25F4N3O5 — CID 166457333

IUPAC(2R,3R,4S,5R,6S)-5-[(3-fluorophenyl)methoxy]-2-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]-1,7-dioxaspiro[5.5]undecan-3-ol
SMILESOC[C@H]1O[C@@]2(CCCCO2)[C@H](OCc2cccc(F)c2)[C@@H](n2cc(-c3cc(F)c(F)c(F)c3)nn2)[C@H]1O
InChIInChI=1S/C25H25F4N3O5/c26-16-5-3-4-14(8-16)13-35-24-22(23(34)20(12-33)37-25(24)6-1-2-7-36-25)32-11-19(30-31-32)15-9-17(27)21(29)18(28)10-15/h3-5,8-11,20,22-24,33-34H,1-2,6-7,12-13H2/t20-,22+,23+,24-,25+/m1/s1
InChIKeyTWKHQJPGOCNJJQ-MASZLTEFSA-N
MW523.48 g/mol
LogP3.28
Rot. Bonds6

About (2R,3R,4S,5R,6S)-5-[(3-fluorophenyl)methoxy]-2-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]-1,7-dioxaspiro[5.5]undecan-3-ol

(2R,3R,4S,5R,6S)-5-[(3-fluorophenyl)methoxy]-2-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]-1,7-dioxaspiro[5.5]undecan-3-ol (PubChem CID 166457333) has the molecular formula C25H25F4N3O5 and a molecular weight of 523.48 g/mol. Its IUPAC name is (2R,3R,4S,5R,6S)-5-[(3-fluorophenyl)methoxy]-2-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]-1,7-dioxaspiro[5.5]undecan-3-ol.

Molecular Properties

Compound Name(2R,3R,4S,5R,6S)-5-[(3-fluorophenyl)methoxy]-2-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]-1,7-dioxaspiro[5.5]undecan-3-ol
PubChem CID166457333
Molecular FormulaC25H25F4N3O5
Molecular Weight523.48 g/mol
Exact Mass523.17
IUPAC Name(2R,3R,4S,5R,6S)-5-[(3-fluorophenyl)methoxy]-2-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]-1,7-dioxaspiro[5.5]undecan-3-ol
SMILESOC[C@H]1O[C@@]2(CCCCO2)[C@H](OCc2cccc(F)c2)[C@@H](n2cc(-c3cc(F)c(F)c(F)c3)nn2)[C@H]1O
InChIInChI=1S/C25H25F4N3O5/c26-16-5-3-4-14(8-16)13-35-24-22(23(34)20(12-33)37-25(24)6-1-2-7-36-25)32-11-19(30-31-32)15-9-17(27)21(29)18(28)10-15/h3-5,8-11,20,22-24,33-34H,1-2,6-7,12-13H2/t20-,22+,23+,24-,25+/m1/s1
InChIKeyTWKHQJPGOCNJJQ-MASZLTEFSA-N
XLogP3.28
TPSA98.86 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500523.48
LogP ≤ 53.28
H-Bond Donors ≤ 52
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,5R,6S)-5-[(3-fluorophenyl)methoxy]-2-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]-1,7-dioxaspiro[5.5]undecan-3-ol?
The IUPAC name of (2R,3R,4S,5R,6S)-5-[(3-fluorophenyl)methoxy]-2-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]-1,7-dioxaspiro[5.5]undecan-3-ol (CID 166457333) is (2R,3R,4S,5R,6S)-5-[(3-fluorophenyl)methoxy]-2-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]-1,7-dioxaspiro[5.5]undecan-3-ol.
What is the SMILES notation for (2R,3R,4S,5R,6S)-5-[(3-fluorophenyl)methoxy]-2-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]-1,7-dioxaspiro[5.5]undecan-3-ol?
The canonical SMILES for (2R,3R,4S,5R,6S)-5-[(3-fluorophenyl)methoxy]-2-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]-1,7-dioxaspiro[5.5]undecan-3-ol is OC[C@H]1O[C@@]2(CCCCO2)[C@H](OCc2cccc(F)c2)[C@@H](n2cc(-c3cc(F)c(F)c(F)c3)nn2)[C@H]1O.
What is the InChIKey of (2R,3R,4S,5R,6S)-5-[(3-fluorophenyl)methoxy]-2-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]-1,7-dioxaspiro[5.5]undecan-3-ol?
The InChIKey is TWKHQJPGOCNJJQ-MASZLTEFSA-N. The full InChI is InChI=1S/C25H25F4N3O5/c26-16-5-3-4-14(8-16)13-35-24-22(23(34)20(12-33)37-25(24)6-1-2-7-36-25)32-11-19(30-31-32)15-9-17(27)21(29)18(28)10-15/h3-5,8-11,20,22-24,33-34H,1-2,6-7,12-13H2/t20-,22+,23+,24-,25+/m1/s1.
What are the key properties of (2R,3R,4S,5R,6S)-5-[(3-fluorophenyl)methoxy]-2-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]-1,7-dioxaspiro[5.5]undecan-3-ol?
(2R,3R,4S,5R,6S)-5-[(3-fluorophenyl)methoxy]-2-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]-1,7-dioxaspiro[5.5]undecan-3-ol has a molecular weight of 523.48 g/mol, XLogP of 3.28, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4S,5R,6S)-5-[(3-fluorophenyl)methoxy]-2-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]-1,7-dioxaspiro[5.5]undecan-3-ol is sourced from PubChem (CID 166457333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).