[4-(hydroxymethyl)phenyl]-[4-[4-(trifluoromethyl)phenyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]methanone

C22H18F3NO2S — CID 21264474

IUPAC[4-(hydroxymethyl)phenyl]-[4-[4-(trifluoromethyl)phenyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]methanone
SMILESO=C(c1ccc(CO)cc1)N1CCc2sccc2C1c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C22H18F3NO2S/c23-22(24,25)17-7-5-15(6-8-17)20-18-10-12-29-19(18)9-11-26(20)21(28)16-3-1-14(13-27)2-4-16/h1-8,10,12,20,27H,9,11,13H2
InChIKeyFKZDYHXSGSKEIB-UHFFFAOYSA-N
MW417.45 g/mol
LogP5.05
Rot. Bonds3

About [4-(hydroxymethyl)phenyl]-[4-[4-(trifluoromethyl)phenyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]methanone

[4-(hydroxymethyl)phenyl]-[4-[4-(trifluoromethyl)phenyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]methanone (PubChem CID 21264474) has the molecular formula C22H18F3NO2S and a molecular weight of 417.45 g/mol. Its IUPAC name is [4-(hydroxymethyl)phenyl]-[4-[4-(trifluoromethyl)phenyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]methanone.

Molecular Properties

Compound Name[4-(hydroxymethyl)phenyl]-[4-[4-(trifluoromethyl)phenyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]methanone
PubChem CID21264474
Molecular FormulaC22H18F3NO2S
Molecular Weight417.45 g/mol
Exact Mass417.10
IUPAC Name[4-(hydroxymethyl)phenyl]-[4-[4-(trifluoromethyl)phenyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]methanone
SMILESO=C(c1ccc(CO)cc1)N1CCc2sccc2C1c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C22H18F3NO2S/c23-22(24,25)17-7-5-15(6-8-17)20-18-10-12-29-19(18)9-11-26(20)21(28)16-3-1-14(13-27)2-4-16/h1-8,10,12,20,27H,9,11,13H2
InChIKeyFKZDYHXSGSKEIB-UHFFFAOYSA-N
XLogP5.05
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500417.45
LogP ≤ 55.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze [4-(hydroxymethyl)phenyl]-[4-[4-(trifluoromethyl)phenyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]methanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [4-(hydroxymethyl)phenyl]-[4-[4-(trifluoromethyl)phenyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]methanone?
The IUPAC name of [4-(hydroxymethyl)phenyl]-[4-[4-(trifluoromethyl)phenyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]methanone (CID 21264474) is [4-(hydroxymethyl)phenyl]-[4-[4-(trifluoromethyl)phenyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]methanone.
What is the SMILES notation for [4-(hydroxymethyl)phenyl]-[4-[4-(trifluoromethyl)phenyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]methanone?
The canonical SMILES for [4-(hydroxymethyl)phenyl]-[4-[4-(trifluoromethyl)phenyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]methanone is O=C(c1ccc(CO)cc1)N1CCc2sccc2C1c1ccc(C(F)(F)F)cc1.
What is the InChIKey of [4-(hydroxymethyl)phenyl]-[4-[4-(trifluoromethyl)phenyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]methanone?
The InChIKey is FKZDYHXSGSKEIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18F3NO2S/c23-22(24,25)17-7-5-15(6-8-17)20-18-10-12-29-19(18)9-11-26(20)21(28)16-3-1-14(13-27)2-4-16/h1-8,10,12,20,27H,9,11,13H2.
What are the key properties of [4-(hydroxymethyl)phenyl]-[4-[4-(trifluoromethyl)phenyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]methanone?
[4-(hydroxymethyl)phenyl]-[4-[4-(trifluoromethyl)phenyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]methanone has a molecular weight of 417.45 g/mol, XLogP of 5.05, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(hydroxymethyl)phenyl]-[4-[4-(trifluoromethyl)phenyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]methanone is sourced from PubChem (CID 21264474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).