2-[4-[3-[4-[3-(4-hydroxypiperidin-1-yl)prop-1-ynyl]phenyl]-3-[3-(trifluoromethyl)phenyl]prop-2-enoxy]-2-methylphenoxy]acetic acid

C33H32F3NO5 — CID 67145292

IUPAC2-[4-[3-[4-[3-(4-hydroxypiperidin-1-yl)prop-1-ynyl]phenyl]-3-[3-(trifluoromethyl)phenyl]prop-2-enoxy]-2-methylphenoxy]acetic acid
SMILESCc1cc(OCC=C(c2ccc(C#CCN3CCC(O)CC3)cc2)c2cccc(C(F)(F)F)c2)ccc1OCC(=O)O
InChIInChI=1S/C33H32F3NO5/c1-23-20-29(11-12-31(23)42-22-32(39)40)41-19-15-30(26-5-2-6-27(21-26)33(34,35)36)25-9-7-24(8-10-25)4-3-16-37-17-13-28(38)14-18-37/h2,5-12,15,20-21,28,38H,13-14,16-19,22H2,1H3,(H,39,40)
InChIKeySBQAKOMPMWYBKO-UHFFFAOYSA-N
MW579.62 g/mol
LogP5.80
Rot. Bonds9

About 2-[4-[3-[4-[3-(4-hydroxypiperidin-1-yl)prop-1-ynyl]phenyl]-3-[3-(trifluoromethyl)phenyl]prop-2-enoxy]-2-methylphenoxy]acetic acid

2-[4-[3-[4-[3-(4-hydroxypiperidin-1-yl)prop-1-ynyl]phenyl]-3-[3-(trifluoromethyl)phenyl]prop-2-enoxy]-2-methylphenoxy]acetic acid (PubChem CID 67145292) has the molecular formula C33H32F3NO5 and a molecular weight of 579.62 g/mol. Its IUPAC name is 2-[4-[3-[4-[3-(4-hydroxypiperidin-1-yl)prop-1-ynyl]phenyl]-3-[3-(trifluoromethyl)phenyl]prop-2-enoxy]-2-methylphenoxy]acetic acid.

Molecular Properties

Compound Name2-[4-[3-[4-[3-(4-hydroxypiperidin-1-yl)prop-1-ynyl]phenyl]-3-[3-(trifluoromethyl)phenyl]prop-2-enoxy]-2-methylphenoxy]acetic acid
PubChem CID67145292
Molecular FormulaC33H32F3NO5
Molecular Weight579.62 g/mol
Exact Mass579.22
IUPAC Name2-[4-[3-[4-[3-(4-hydroxypiperidin-1-yl)prop-1-ynyl]phenyl]-3-[3-(trifluoromethyl)phenyl]prop-2-enoxy]-2-methylphenoxy]acetic acid
SMILESCc1cc(OCC=C(c2ccc(C#CCN3CCC(O)CC3)cc2)c2cccc(C(F)(F)F)c2)ccc1OCC(=O)O
InChIInChI=1S/C33H32F3NO5/c1-23-20-29(11-12-31(23)42-22-32(39)40)41-19-15-30(26-5-2-6-27(21-26)33(34,35)36)25-9-7-24(8-10-25)4-3-16-37-17-13-28(38)14-18-37/h2,5-12,15,20-21,28,38H,13-14,16-19,22H2,1H3,(H,39,40)
InChIKeySBQAKOMPMWYBKO-UHFFFAOYSA-N
XLogP5.80
TPSA79.23 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500579.62
LogP ≤ 55.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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 2-[4-[3-[4-[3-(4-hydroxypiperidin-1-yl)prop-1-ynyl]phenyl]-3-[3-(trifluoromethyl)phenyl]prop-2-enoxy]-2-methylphenoxy]acetic acid?
The IUPAC name of 2-[4-[3-[4-[3-(4-hydroxypiperidin-1-yl)prop-1-ynyl]phenyl]-3-[3-(trifluoromethyl)phenyl]prop-2-enoxy]-2-methylphenoxy]acetic acid (CID 67145292) is 2-[4-[3-[4-[3-(4-hydroxypiperidin-1-yl)prop-1-ynyl]phenyl]-3-[3-(trifluoromethyl)phenyl]prop-2-enoxy]-2-methylphenoxy]acetic acid.
What is the SMILES notation for 2-[4-[3-[4-[3-(4-hydroxypiperidin-1-yl)prop-1-ynyl]phenyl]-3-[3-(trifluoromethyl)phenyl]prop-2-enoxy]-2-methylphenoxy]acetic acid?
The canonical SMILES for 2-[4-[3-[4-[3-(4-hydroxypiperidin-1-yl)prop-1-ynyl]phenyl]-3-[3-(trifluoromethyl)phenyl]prop-2-enoxy]-2-methylphenoxy]acetic acid is Cc1cc(OCC=C(c2ccc(C#CCN3CCC(O)CC3)cc2)c2cccc(C(F)(F)F)c2)ccc1OCC(=O)O.
What is the InChIKey of 2-[4-[3-[4-[3-(4-hydroxypiperidin-1-yl)prop-1-ynyl]phenyl]-3-[3-(trifluoromethyl)phenyl]prop-2-enoxy]-2-methylphenoxy]acetic acid?
The InChIKey is SBQAKOMPMWYBKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H32F3NO5/c1-23-20-29(11-12-31(23)42-22-32(39)40)41-19-15-30(26-5-2-6-27(21-26)33(34,35)36)25-9-7-24(8-10-25)4-3-16-37-17-13-28(38)14-18-37/h2,5-12,15,20-21,28,38H,13-14,16-19,22H2,1H3,(H,39,40).
What are the key properties of 2-[4-[3-[4-[3-(4-hydroxypiperidin-1-yl)prop-1-ynyl]phenyl]-3-[3-(trifluoromethyl)phenyl]prop-2-enoxy]-2-methylphenoxy]acetic acid?
2-[4-[3-[4-[3-(4-hydroxypiperidin-1-yl)prop-1-ynyl]phenyl]-3-[3-(trifluoromethyl)phenyl]prop-2-enoxy]-2-methylphenoxy]acetic acid has a molecular weight of 579.62 g/mol, XLogP of 5.80, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[3-[4-[3-(4-hydroxypiperidin-1-yl)prop-1-ynyl]phenyl]-3-[3-(trifluoromethyl)phenyl]prop-2-enoxy]-2-methylphenoxy]acetic acid is sourced from PubChem (CID 67145292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).