(3R)-4-[3-fluoro-4-[2-fluoro-4-[(3S)-4-hydroxy-3-[2-[(1S)-1-hydroxyethyl]imidazol-1-yl]but-1-ynyl]phenyl]phenoxy]oxolan-3-ol

C25H24F2N2O5 — CID 170792678

IUPAC(3R)-4-[3-fluoro-4-[2-fluoro-4-[(3S)-4-hydroxy-3-[2-[(1S)-1-hydroxyethyl]imidazol-1-yl]but-1-ynyl]phenyl]phenoxy]oxolan-3-ol
SMILESC[C@H](O)c1nccn1[C@@H](C#Cc1ccc(-c2ccc(OC3COC[C@H]3O)cc2F)c(F)c1)CO
InChIInChI=1S/C25H24F2N2O5/c1-15(31)25-28-8-9-29(25)17(12-30)4-2-16-3-6-19(21(26)10-16)20-7-5-18(11-22(20)27)34-24-14-33-13-23(24)32/h3,5-11,15,17,23-24,30-32H,12-14H2,1H3/t15-,17-,23+,24?/m0/s1
InChIKeyGVTHXKCGSJCKID-UIMHJTJCSA-N
MW470.47 g/mol
LogP2.61
Rot. Bonds6

About (3R)-4-[3-fluoro-4-[2-fluoro-4-[(3S)-4-hydroxy-3-[2-[(1S)-1-hydroxyethyl]imidazol-1-yl]but-1-ynyl]phenyl]phenoxy]oxolan-3-ol

(3R)-4-[3-fluoro-4-[2-fluoro-4-[(3S)-4-hydroxy-3-[2-[(1S)-1-hydroxyethyl]imidazol-1-yl]but-1-ynyl]phenyl]phenoxy]oxolan-3-ol (PubChem CID 170792678) has the molecular formula C25H24F2N2O5 and a molecular weight of 470.47 g/mol. Its IUPAC name is (3R)-4-[3-fluoro-4-[2-fluoro-4-[(3S)-4-hydroxy-3-[2-[(1S)-1-hydroxyethyl]imidazol-1-yl]but-1-ynyl]phenyl]phenoxy]oxolan-3-ol.

Molecular Properties

Compound Name(3R)-4-[3-fluoro-4-[2-fluoro-4-[(3S)-4-hydroxy-3-[2-[(1S)-1-hydroxyethyl]imidazol-1-yl]but-1-ynyl]phenyl]phenoxy]oxolan-3-ol
PubChem CID170792678
Molecular FormulaC25H24F2N2O5
Molecular Weight470.47 g/mol
Exact Mass470.17
IUPAC Name(3R)-4-[3-fluoro-4-[2-fluoro-4-[(3S)-4-hydroxy-3-[2-[(1S)-1-hydroxyethyl]imidazol-1-yl]but-1-ynyl]phenyl]phenoxy]oxolan-3-ol
SMILESC[C@H](O)c1nccn1[C@@H](C#Cc1ccc(-c2ccc(OC3COC[C@H]3O)cc2F)c(F)c1)CO
InChIInChI=1S/C25H24F2N2O5/c1-15(31)25-28-8-9-29(25)17(12-30)4-2-16-3-6-19(21(26)10-16)20-7-5-18(11-22(20)27)34-24-14-33-13-23(24)32/h3,5-11,15,17,23-24,30-32H,12-14H2,1H3/t15-,17-,23+,24?/m0/s1
InChIKeyGVTHXKCGSJCKID-UIMHJTJCSA-N
XLogP2.61
TPSA96.97 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.47
LogP ≤ 52.61
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3R)-4-[3-fluoro-4-[2-fluoro-4-[(3S)-4-hydroxy-3-[2-[(1S)-1-hydroxyethyl]imidazol-1-yl]but-1-ynyl]phenyl]phenoxy]oxolan-3-ol?
The IUPAC name of (3R)-4-[3-fluoro-4-[2-fluoro-4-[(3S)-4-hydroxy-3-[2-[(1S)-1-hydroxyethyl]imidazol-1-yl]but-1-ynyl]phenyl]phenoxy]oxolan-3-ol (CID 170792678) is (3R)-4-[3-fluoro-4-[2-fluoro-4-[(3S)-4-hydroxy-3-[2-[(1S)-1-hydroxyethyl]imidazol-1-yl]but-1-ynyl]phenyl]phenoxy]oxolan-3-ol.
What is the SMILES notation for (3R)-4-[3-fluoro-4-[2-fluoro-4-[(3S)-4-hydroxy-3-[2-[(1S)-1-hydroxyethyl]imidazol-1-yl]but-1-ynyl]phenyl]phenoxy]oxolan-3-ol?
The canonical SMILES for (3R)-4-[3-fluoro-4-[2-fluoro-4-[(3S)-4-hydroxy-3-[2-[(1S)-1-hydroxyethyl]imidazol-1-yl]but-1-ynyl]phenyl]phenoxy]oxolan-3-ol is C[C@H](O)c1nccn1[C@@H](C#Cc1ccc(-c2ccc(OC3COC[C@H]3O)cc2F)c(F)c1)CO.
What is the InChIKey of (3R)-4-[3-fluoro-4-[2-fluoro-4-[(3S)-4-hydroxy-3-[2-[(1S)-1-hydroxyethyl]imidazol-1-yl]but-1-ynyl]phenyl]phenoxy]oxolan-3-ol?
The InChIKey is GVTHXKCGSJCKID-UIMHJTJCSA-N. The full InChI is InChI=1S/C25H24F2N2O5/c1-15(31)25-28-8-9-29(25)17(12-30)4-2-16-3-6-19(21(26)10-16)20-7-5-18(11-22(20)27)34-24-14-33-13-23(24)32/h3,5-11,15,17,23-24,30-32H,12-14H2,1H3/t15-,17-,23+,24?/m0/s1.
What are the key properties of (3R)-4-[3-fluoro-4-[2-fluoro-4-[(3S)-4-hydroxy-3-[2-[(1S)-1-hydroxyethyl]imidazol-1-yl]but-1-ynyl]phenyl]phenoxy]oxolan-3-ol?
(3R)-4-[3-fluoro-4-[2-fluoro-4-[(3S)-4-hydroxy-3-[2-[(1S)-1-hydroxyethyl]imidazol-1-yl]but-1-ynyl]phenyl]phenoxy]oxolan-3-ol has a molecular weight of 470.47 g/mol, XLogP of 2.61, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-4-[3-fluoro-4-[2-fluoro-4-[(3S)-4-hydroxy-3-[2-[(1S)-1-hydroxyethyl]imidazol-1-yl]but-1-ynyl]phenyl]phenoxy]oxolan-3-ol is sourced from PubChem (CID 170792678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).