4-[4-(1-hydroxyethyl)phenyl]-6-oxo-2-[2-[3-(4,4,4-trifluorobutoxy)phenyl]ethyl]-2,3-dihydro-1H-pyridine-5-carbonitrile

C26H27F3N2O3 — CID 145298901

IUPAC4-[4-(1-hydroxyethyl)phenyl]-6-oxo-2-[2-[3-(4,4,4-trifluorobutoxy)phenyl]ethyl]-2,3-dihydro-1H-pyridine-5-carbonitrile
SMILESCC(O)c1ccc(C2=C(C#N)C(=O)NC(CCc3cccc(OCCCC(F)(F)F)c3)C2)cc1
InChIInChI=1S/C26H27F3N2O3/c1-17(32)19-7-9-20(10-8-19)23-15-21(31-25(33)24(23)16-30)11-6-18-4-2-5-22(14-18)34-13-3-12-26(27,28)29/h2,4-5,7-10,14,17,21,32H,3,6,11-13,15H2,1H3,(H,31,33)
InChIKeySZWHNMMJOXWCHG-UHFFFAOYSA-N
MW472.51 g/mol
LogP5.26
Rot. Bonds9

About 4-[4-(1-hydroxyethyl)phenyl]-6-oxo-2-[2-[3-(4,4,4-trifluorobutoxy)phenyl]ethyl]-2,3-dihydro-1H-pyridine-5-carbonitrile

4-[4-(1-hydroxyethyl)phenyl]-6-oxo-2-[2-[3-(4,4,4-trifluorobutoxy)phenyl]ethyl]-2,3-dihydro-1H-pyridine-5-carbonitrile (PubChem CID 145298901) has the molecular formula C26H27F3N2O3 and a molecular weight of 472.51 g/mol. Its IUPAC name is 4-[4-(1-hydroxyethyl)phenyl]-6-oxo-2-[2-[3-(4,4,4-trifluorobutoxy)phenyl]ethyl]-2,3-dihydro-1H-pyridine-5-carbonitrile.

Molecular Properties

Compound Name4-[4-(1-hydroxyethyl)phenyl]-6-oxo-2-[2-[3-(4,4,4-trifluorobutoxy)phenyl]ethyl]-2,3-dihydro-1H-pyridine-5-carbonitrile
PubChem CID145298901
Molecular FormulaC26H27F3N2O3
Molecular Weight472.51 g/mol
Exact Mass472.20
IUPAC Name4-[4-(1-hydroxyethyl)phenyl]-6-oxo-2-[2-[3-(4,4,4-trifluorobutoxy)phenyl]ethyl]-2,3-dihydro-1H-pyridine-5-carbonitrile
SMILESCC(O)c1ccc(C2=C(C#N)C(=O)NC(CCc3cccc(OCCCC(F)(F)F)c3)C2)cc1
InChIInChI=1S/C26H27F3N2O3/c1-17(32)19-7-9-20(10-8-19)23-15-21(31-25(33)24(23)16-30)11-6-18-4-2-5-22(14-18)34-13-3-12-26(27,28)29/h2,4-5,7-10,14,17,21,32H,3,6,11-13,15H2,1H3,(H,31,33)
InChIKeySZWHNMMJOXWCHG-UHFFFAOYSA-N
XLogP5.26
TPSA82.35 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.51
LogP ≤ 55.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[4-(1-hydroxyethyl)phenyl]-6-oxo-2-[2-[3-(4,4,4-trifluorobutoxy)phenyl]ethyl]-2,3-dihydro-1H-pyridine-5-carbonitrile?
The IUPAC name of 4-[4-(1-hydroxyethyl)phenyl]-6-oxo-2-[2-[3-(4,4,4-trifluorobutoxy)phenyl]ethyl]-2,3-dihydro-1H-pyridine-5-carbonitrile (CID 145298901) is 4-[4-(1-hydroxyethyl)phenyl]-6-oxo-2-[2-[3-(4,4,4-trifluorobutoxy)phenyl]ethyl]-2,3-dihydro-1H-pyridine-5-carbonitrile.
What is the SMILES notation for 4-[4-(1-hydroxyethyl)phenyl]-6-oxo-2-[2-[3-(4,4,4-trifluorobutoxy)phenyl]ethyl]-2,3-dihydro-1H-pyridine-5-carbonitrile?
The canonical SMILES for 4-[4-(1-hydroxyethyl)phenyl]-6-oxo-2-[2-[3-(4,4,4-trifluorobutoxy)phenyl]ethyl]-2,3-dihydro-1H-pyridine-5-carbonitrile is CC(O)c1ccc(C2=C(C#N)C(=O)NC(CCc3cccc(OCCCC(F)(F)F)c3)C2)cc1.
What is the InChIKey of 4-[4-(1-hydroxyethyl)phenyl]-6-oxo-2-[2-[3-(4,4,4-trifluorobutoxy)phenyl]ethyl]-2,3-dihydro-1H-pyridine-5-carbonitrile?
The InChIKey is SZWHNMMJOXWCHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27F3N2O3/c1-17(32)19-7-9-20(10-8-19)23-15-21(31-25(33)24(23)16-30)11-6-18-4-2-5-22(14-18)34-13-3-12-26(27,28)29/h2,4-5,7-10,14,17,21,32H,3,6,11-13,15H2,1H3,(H,31,33).
What are the key properties of 4-[4-(1-hydroxyethyl)phenyl]-6-oxo-2-[2-[3-(4,4,4-trifluorobutoxy)phenyl]ethyl]-2,3-dihydro-1H-pyridine-5-carbonitrile?
4-[4-(1-hydroxyethyl)phenyl]-6-oxo-2-[2-[3-(4,4,4-trifluorobutoxy)phenyl]ethyl]-2,3-dihydro-1H-pyridine-5-carbonitrile has a molecular weight of 472.51 g/mol, XLogP of 5.26, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(1-hydroxyethyl)phenyl]-6-oxo-2-[2-[3-(4,4,4-trifluorobutoxy)phenyl]ethyl]-2,3-dihydro-1H-pyridine-5-carbonitrile is sourced from PubChem (CID 145298901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).