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

C21H15ClF4N2O2S — CID 155527311

IUPAC4-(4-chlorophenyl)-N-[4-fluoro-3-(trifluoromethoxy)phenyl]-6,7-dihydro-4H-thieno[3,2-c]pyridine-5-carboxamide
SMILESO=C(Nc1ccc(F)c(OC(F)(F)F)c1)N1CCc2sccc2C1c1ccc(Cl)cc1
InChIInChI=1S/C21H15ClF4N2O2S/c22-13-3-1-12(2-4-13)19-15-8-10-31-18(15)7-9-28(19)20(29)27-14-5-6-16(23)17(11-14)30-21(24,25)26/h1-6,8,10-11,19H,7,9H2,(H,27,29)
InChIKeyQTHWKVSMFPMGTR-UHFFFAOYSA-N
MW470.88 g/mol
LogP6.62
Rot. Bonds3

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

4-(4-chlorophenyl)-N-[4-fluoro-3-(trifluoromethoxy)phenyl]-6,7-dihydro-4H-thieno[3,2-c]pyridine-5-carboxamide (PubChem CID 155527311) has the molecular formula C21H15ClF4N2O2S and a molecular weight of 470.88 g/mol. Its IUPAC name is 4-(4-chlorophenyl)-N-[4-fluoro-3-(trifluoromethoxy)phenyl]-6,7-dihydro-4H-thieno[3,2-c]pyridine-5-carboxamide.

Molecular Properties

Compound Name4-(4-chlorophenyl)-N-[4-fluoro-3-(trifluoromethoxy)phenyl]-6,7-dihydro-4H-thieno[3,2-c]pyridine-5-carboxamide
PubChem CID155527311
Molecular FormulaC21H15ClF4N2O2S
Molecular Weight470.88 g/mol
Exact Mass470.05
IUPAC Name4-(4-chlorophenyl)-N-[4-fluoro-3-(trifluoromethoxy)phenyl]-6,7-dihydro-4H-thieno[3,2-c]pyridine-5-carboxamide
SMILESO=C(Nc1ccc(F)c(OC(F)(F)F)c1)N1CCc2sccc2C1c1ccc(Cl)cc1
InChIInChI=1S/C21H15ClF4N2O2S/c22-13-3-1-12(2-4-13)19-15-8-10-31-18(15)7-9-28(19)20(29)27-14-5-6-16(23)17(11-14)30-21(24,25)26/h1-6,8,10-11,19H,7,9H2,(H,27,29)
InChIKeyQTHWKVSMFPMGTR-UHFFFAOYSA-N
XLogP6.62
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.88
LogP ≤ 56.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-(4-chlorophenyl)-N-[4-fluoro-3-(trifluoromethoxy)phenyl]-6,7-dihydro-4H-thieno[3,2-c]pyridine-5-carboxamide?
The IUPAC name of 4-(4-chlorophenyl)-N-[4-fluoro-3-(trifluoromethoxy)phenyl]-6,7-dihydro-4H-thieno[3,2-c]pyridine-5-carboxamide (CID 155527311) is 4-(4-chlorophenyl)-N-[4-fluoro-3-(trifluoromethoxy)phenyl]-6,7-dihydro-4H-thieno[3,2-c]pyridine-5-carboxamide.
What is the SMILES notation for 4-(4-chlorophenyl)-N-[4-fluoro-3-(trifluoromethoxy)phenyl]-6,7-dihydro-4H-thieno[3,2-c]pyridine-5-carboxamide?
The canonical SMILES for 4-(4-chlorophenyl)-N-[4-fluoro-3-(trifluoromethoxy)phenyl]-6,7-dihydro-4H-thieno[3,2-c]pyridine-5-carboxamide is O=C(Nc1ccc(F)c(OC(F)(F)F)c1)N1CCc2sccc2C1c1ccc(Cl)cc1.
What is the InChIKey of 4-(4-chlorophenyl)-N-[4-fluoro-3-(trifluoromethoxy)phenyl]-6,7-dihydro-4H-thieno[3,2-c]pyridine-5-carboxamide?
The InChIKey is QTHWKVSMFPMGTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15ClF4N2O2S/c22-13-3-1-12(2-4-13)19-15-8-10-31-18(15)7-9-28(19)20(29)27-14-5-6-16(23)17(11-14)30-21(24,25)26/h1-6,8,10-11,19H,7,9H2,(H,27,29).
What are the key properties of 4-(4-chlorophenyl)-N-[4-fluoro-3-(trifluoromethoxy)phenyl]-6,7-dihydro-4H-thieno[3,2-c]pyridine-5-carboxamide?
4-(4-chlorophenyl)-N-[4-fluoro-3-(trifluoromethoxy)phenyl]-6,7-dihydro-4H-thieno[3,2-c]pyridine-5-carboxamide has a molecular weight of 470.88 g/mol, XLogP of 6.62, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-chlorophenyl)-N-[4-fluoro-3-(trifluoromethoxy)phenyl]-6,7-dihydro-4H-thieno[3,2-c]pyridine-5-carboxamide is sourced from PubChem (CID 155527311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).