4-[4-[3-fluoro-4-(oxolan-3-ylamino)phenyl]phenyl]-2-[2-(hydroxymethyl)imidazol-1-yl]but-3-yn-1-ol

C24H24FN3O3 — CID 170792416

IUPAC4-[4-[3-fluoro-4-(oxolan-3-ylamino)phenyl]phenyl]-2-[2-(hydroxymethyl)imidazol-1-yl]but-3-yn-1-ol
SMILESOCc1nccn1C(C#Cc1ccc(-c2ccc(NC3CCOC3)c(F)c2)cc1)CO
InChIInChI=1S/C24H24FN3O3/c25-22-13-19(6-8-23(22)27-20-9-12-31-16-20)18-4-1-17(2-5-18)3-7-21(14-29)28-11-10-26-24(28)15-30/h1-2,4-6,8,10-11,13,20-21,27,29-30H,9,12,14-16H2
InChIKeyWZAJSZZBARJFNY-UHFFFAOYSA-N
MW421.47 g/mol
LogP2.97
Rot. Bonds6

About 4-[4-[3-fluoro-4-(oxolan-3-ylamino)phenyl]phenyl]-2-[2-(hydroxymethyl)imidazol-1-yl]but-3-yn-1-ol

4-[4-[3-fluoro-4-(oxolan-3-ylamino)phenyl]phenyl]-2-[2-(hydroxymethyl)imidazol-1-yl]but-3-yn-1-ol (PubChem CID 170792416) has the molecular formula C24H24FN3O3 and a molecular weight of 421.47 g/mol. Its IUPAC name is 4-[4-[3-fluoro-4-(oxolan-3-ylamino)phenyl]phenyl]-2-[2-(hydroxymethyl)imidazol-1-yl]but-3-yn-1-ol.

Molecular Properties

Compound Name4-[4-[3-fluoro-4-(oxolan-3-ylamino)phenyl]phenyl]-2-[2-(hydroxymethyl)imidazol-1-yl]but-3-yn-1-ol
PubChem CID170792416
Molecular FormulaC24H24FN3O3
Molecular Weight421.47 g/mol
Exact Mass421.18
IUPAC Name4-[4-[3-fluoro-4-(oxolan-3-ylamino)phenyl]phenyl]-2-[2-(hydroxymethyl)imidazol-1-yl]but-3-yn-1-ol
SMILESOCc1nccn1C(C#Cc1ccc(-c2ccc(NC3CCOC3)c(F)c2)cc1)CO
InChIInChI=1S/C24H24FN3O3/c25-22-13-19(6-8-23(22)27-20-9-12-31-16-20)18-4-1-17(2-5-18)3-7-21(14-29)28-11-10-26-24(28)15-30/h1-2,4-6,8,10-11,13,20-21,27,29-30H,9,12,14-16H2
InChIKeyWZAJSZZBARJFNY-UHFFFAOYSA-N
XLogP2.97
TPSA79.54 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.47
LogP ≤ 52.97
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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 4-[4-[3-fluoro-4-(oxolan-3-ylamino)phenyl]phenyl]-2-[2-(hydroxymethyl)imidazol-1-yl]but-3-yn-1-ol?
The IUPAC name of 4-[4-[3-fluoro-4-(oxolan-3-ylamino)phenyl]phenyl]-2-[2-(hydroxymethyl)imidazol-1-yl]but-3-yn-1-ol (CID 170792416) is 4-[4-[3-fluoro-4-(oxolan-3-ylamino)phenyl]phenyl]-2-[2-(hydroxymethyl)imidazol-1-yl]but-3-yn-1-ol.
What is the SMILES notation for 4-[4-[3-fluoro-4-(oxolan-3-ylamino)phenyl]phenyl]-2-[2-(hydroxymethyl)imidazol-1-yl]but-3-yn-1-ol?
The canonical SMILES for 4-[4-[3-fluoro-4-(oxolan-3-ylamino)phenyl]phenyl]-2-[2-(hydroxymethyl)imidazol-1-yl]but-3-yn-1-ol is OCc1nccn1C(C#Cc1ccc(-c2ccc(NC3CCOC3)c(F)c2)cc1)CO.
What is the InChIKey of 4-[4-[3-fluoro-4-(oxolan-3-ylamino)phenyl]phenyl]-2-[2-(hydroxymethyl)imidazol-1-yl]but-3-yn-1-ol?
The InChIKey is WZAJSZZBARJFNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24FN3O3/c25-22-13-19(6-8-23(22)27-20-9-12-31-16-20)18-4-1-17(2-5-18)3-7-21(14-29)28-11-10-26-24(28)15-30/h1-2,4-6,8,10-11,13,20-21,27,29-30H,9,12,14-16H2.
What are the key properties of 4-[4-[3-fluoro-4-(oxolan-3-ylamino)phenyl]phenyl]-2-[2-(hydroxymethyl)imidazol-1-yl]but-3-yn-1-ol?
4-[4-[3-fluoro-4-(oxolan-3-ylamino)phenyl]phenyl]-2-[2-(hydroxymethyl)imidazol-1-yl]but-3-yn-1-ol has a molecular weight of 421.47 g/mol, XLogP of 2.97, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[3-fluoro-4-(oxolan-3-ylamino)phenyl]phenyl]-2-[2-(hydroxymethyl)imidazol-1-yl]but-3-yn-1-ol is sourced from PubChem (CID 170792416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).