N-(3,5-dichlorophenyl)-4-[4-(trifluoromethyl)phenyl]-6,7-dihydro-4H-thieno[3,2-c]pyridine-5-carboxamide

C21H15Cl2F3N2OS — CID 155533073

IUPACN-(3,5-dichlorophenyl)-4-[4-(trifluoromethyl)phenyl]-6,7-dihydro-4H-thieno[3,2-c]pyridine-5-carboxamide
SMILESO=C(Nc1cc(Cl)cc(Cl)c1)N1CCc2sccc2C1c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C21H15Cl2F3N2OS/c22-14-9-15(23)11-16(10-14)27-20(29)28-7-5-18-17(6-8-30-18)19(28)12-1-3-13(4-2-12)21(24,25)26/h1-4,6,8-11,19H,5,7H2,(H,27,29)
InChIKeyXKKLCGVIYVTODM-UHFFFAOYSA-N
MW471.33 g/mol
LogP7.25
Rot. Bonds2

About N-(3,5-dichlorophenyl)-4-[4-(trifluoromethyl)phenyl]-6,7-dihydro-4H-thieno[3,2-c]pyridine-5-carboxamide

N-(3,5-dichlorophenyl)-4-[4-(trifluoromethyl)phenyl]-6,7-dihydro-4H-thieno[3,2-c]pyridine-5-carboxamide (PubChem CID 155533073) has the molecular formula C21H15Cl2F3N2OS and a molecular weight of 471.33 g/mol. Its IUPAC name is N-(3,5-dichlorophenyl)-4-[4-(trifluoromethyl)phenyl]-6,7-dihydro-4H-thieno[3,2-c]pyridine-5-carboxamide.

Molecular Properties

Compound NameN-(3,5-dichlorophenyl)-4-[4-(trifluoromethyl)phenyl]-6,7-dihydro-4H-thieno[3,2-c]pyridine-5-carboxamide
PubChem CID155533073
Molecular FormulaC21H15Cl2F3N2OS
Molecular Weight471.33 g/mol
Exact Mass470.02
IUPAC NameN-(3,5-dichlorophenyl)-4-[4-(trifluoromethyl)phenyl]-6,7-dihydro-4H-thieno[3,2-c]pyridine-5-carboxamide
SMILESO=C(Nc1cc(Cl)cc(Cl)c1)N1CCc2sccc2C1c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C21H15Cl2F3N2OS/c22-14-9-15(23)11-16(10-14)27-20(29)28-7-5-18-17(6-8-30-18)19(28)12-1-3-13(4-2-12)21(24,25)26/h1-4,6,8-11,19H,5,7H2,(H,27,29)
InChIKeyXKKLCGVIYVTODM-UHFFFAOYSA-N
XLogP7.25
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500471.33
LogP ≤ 57.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of N-(3,5-dichlorophenyl)-4-[4-(trifluoromethyl)phenyl]-6,7-dihydro-4H-thieno[3,2-c]pyridine-5-carboxamide?
The IUPAC name of N-(3,5-dichlorophenyl)-4-[4-(trifluoromethyl)phenyl]-6,7-dihydro-4H-thieno[3,2-c]pyridine-5-carboxamide (CID 155533073) is N-(3,5-dichlorophenyl)-4-[4-(trifluoromethyl)phenyl]-6,7-dihydro-4H-thieno[3,2-c]pyridine-5-carboxamide.
What is the SMILES notation for N-(3,5-dichlorophenyl)-4-[4-(trifluoromethyl)phenyl]-6,7-dihydro-4H-thieno[3,2-c]pyridine-5-carboxamide?
The canonical SMILES for N-(3,5-dichlorophenyl)-4-[4-(trifluoromethyl)phenyl]-6,7-dihydro-4H-thieno[3,2-c]pyridine-5-carboxamide is O=C(Nc1cc(Cl)cc(Cl)c1)N1CCc2sccc2C1c1ccc(C(F)(F)F)cc1.
What is the InChIKey of N-(3,5-dichlorophenyl)-4-[4-(trifluoromethyl)phenyl]-6,7-dihydro-4H-thieno[3,2-c]pyridine-5-carboxamide?
The InChIKey is XKKLCGVIYVTODM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15Cl2F3N2OS/c22-14-9-15(23)11-16(10-14)27-20(29)28-7-5-18-17(6-8-30-18)19(28)12-1-3-13(4-2-12)21(24,25)26/h1-4,6,8-11,19H,5,7H2,(H,27,29).
What are the key properties of N-(3,5-dichlorophenyl)-4-[4-(trifluoromethyl)phenyl]-6,7-dihydro-4H-thieno[3,2-c]pyridine-5-carboxamide?
N-(3,5-dichlorophenyl)-4-[4-(trifluoromethyl)phenyl]-6,7-dihydro-4H-thieno[3,2-c]pyridine-5-carboxamide has a molecular weight of 471.33 g/mol, XLogP of 7.25, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,5-dichlorophenyl)-4-[4-(trifluoromethyl)phenyl]-6,7-dihydro-4H-thieno[3,2-c]pyridine-5-carboxamide is sourced from PubChem (CID 155533073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).