1-[5-[2-[5-(4-chlorophenyl)-2-pyridinyl]ethynyl]-2-[2-[4-hydroxy-4-(trifluoromethyl)piperidin-1-yl]ethoxy]phenyl]ethanone

C29H26ClF3N2O3 — CID 11713628

IUPAC1-[5-[2-[5-(4-chlorophenyl)-2-pyridinyl]ethynyl]-2-[2-[4-hydroxy-4-(trifluoromethyl)piperidin-1-yl]ethoxy]phenyl]ethanone
SMILESCC(=O)c1cc(C#Cc2ccc(-c3ccc(Cl)cc3)cn2)ccc1OCCN1CCC(O)(C(F)(F)F)CC1
InChIInChI=1S/C29H26ClF3N2O3/c1-20(36)26-18-21(2-9-25-10-6-23(19-34-25)22-4-7-24(30)8-5-22)3-11-27(26)38-17-16-35-14-12-28(37,13-15-35)29(31,32)33/h3-8,10-11,18-19,37H,12-17H2,1H3
InChIKeyAEGPFGUEICJRGA-UHFFFAOYSA-N
MW542.99 g/mol
LogP5.77
Rot. Bonds6

About 1-[5-[2-[5-(4-chlorophenyl)-2-pyridinyl]ethynyl]-2-[2-[4-hydroxy-4-(trifluoromethyl)piperidin-1-yl]ethoxy]phenyl]ethanone

1-[5-[2-[5-(4-chlorophenyl)-2-pyridinyl]ethynyl]-2-[2-[4-hydroxy-4-(trifluoromethyl)piperidin-1-yl]ethoxy]phenyl]ethanone (PubChem CID 11713628) has the molecular formula C29H26ClF3N2O3 and a molecular weight of 542.99 g/mol. Its IUPAC name is 1-[5-[2-[5-(4-chlorophenyl)-2-pyridinyl]ethynyl]-2-[2-[4-hydroxy-4-(trifluoromethyl)piperidin-1-yl]ethoxy]phenyl]ethanone.

Molecular Properties

Compound Name1-[5-[2-[5-(4-chlorophenyl)-2-pyridinyl]ethynyl]-2-[2-[4-hydroxy-4-(trifluoromethyl)piperidin-1-yl]ethoxy]phenyl]ethanone
PubChem CID11713628
Molecular FormulaC29H26ClF3N2O3
Molecular Weight542.99 g/mol
Exact Mass542.16
IUPAC Name1-[5-[2-[5-(4-chlorophenyl)-2-pyridinyl]ethynyl]-2-[2-[4-hydroxy-4-(trifluoromethyl)piperidin-1-yl]ethoxy]phenyl]ethanone
SMILESCC(=O)c1cc(C#Cc2ccc(-c3ccc(Cl)cc3)cn2)ccc1OCCN1CCC(O)(C(F)(F)F)CC1
InChIInChI=1S/C29H26ClF3N2O3/c1-20(36)26-18-21(2-9-25-10-6-23(19-34-25)22-4-7-24(30)8-5-22)3-11-27(26)38-17-16-35-14-12-28(37,13-15-35)29(31,32)33/h3-8,10-11,18-19,37H,12-17H2,1H3
InChIKeyAEGPFGUEICJRGA-UHFFFAOYSA-N
XLogP5.77
TPSA62.66 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500542.99
LogP ≤ 55.77
H-Bond Donors ≤ 51
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 1-[5-[2-[5-(4-chlorophenyl)-2-pyridinyl]ethynyl]-2-[2-[4-hydroxy-4-(trifluoromethyl)piperidin-1-yl]ethoxy]phenyl]ethanone?
The IUPAC name of 1-[5-[2-[5-(4-chlorophenyl)-2-pyridinyl]ethynyl]-2-[2-[4-hydroxy-4-(trifluoromethyl)piperidin-1-yl]ethoxy]phenyl]ethanone (CID 11713628) is 1-[5-[2-[5-(4-chlorophenyl)-2-pyridinyl]ethynyl]-2-[2-[4-hydroxy-4-(trifluoromethyl)piperidin-1-yl]ethoxy]phenyl]ethanone.
What is the SMILES notation for 1-[5-[2-[5-(4-chlorophenyl)-2-pyridinyl]ethynyl]-2-[2-[4-hydroxy-4-(trifluoromethyl)piperidin-1-yl]ethoxy]phenyl]ethanone?
The canonical SMILES for 1-[5-[2-[5-(4-chlorophenyl)-2-pyridinyl]ethynyl]-2-[2-[4-hydroxy-4-(trifluoromethyl)piperidin-1-yl]ethoxy]phenyl]ethanone is CC(=O)c1cc(C#Cc2ccc(-c3ccc(Cl)cc3)cn2)ccc1OCCN1CCC(O)(C(F)(F)F)CC1.
What is the InChIKey of 1-[5-[2-[5-(4-chlorophenyl)-2-pyridinyl]ethynyl]-2-[2-[4-hydroxy-4-(trifluoromethyl)piperidin-1-yl]ethoxy]phenyl]ethanone?
The InChIKey is AEGPFGUEICJRGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H26ClF3N2O3/c1-20(36)26-18-21(2-9-25-10-6-23(19-34-25)22-4-7-24(30)8-5-22)3-11-27(26)38-17-16-35-14-12-28(37,13-15-35)29(31,32)33/h3-8,10-11,18-19,37H,12-17H2,1H3.
What are the key properties of 1-[5-[2-[5-(4-chlorophenyl)-2-pyridinyl]ethynyl]-2-[2-[4-hydroxy-4-(trifluoromethyl)piperidin-1-yl]ethoxy]phenyl]ethanone?
1-[5-[2-[5-(4-chlorophenyl)-2-pyridinyl]ethynyl]-2-[2-[4-hydroxy-4-(trifluoromethyl)piperidin-1-yl]ethoxy]phenyl]ethanone has a molecular weight of 542.99 g/mol, XLogP of 5.77, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-[2-[5-(4-chlorophenyl)-2-pyridinyl]ethynyl]-2-[2-[4-hydroxy-4-(trifluoromethyl)piperidin-1-yl]ethoxy]phenyl]ethanone is sourced from PubChem (CID 11713628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).