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

C21H15F4NOS — CID 57325765

IUPAC(2-fluorophenyl)-[4-[4-(trifluoromethyl)phenyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]methanone
SMILESO=C(c1ccccc1F)N1CCc2sccc2C1c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C21H15F4NOS/c22-17-4-2-1-3-15(17)20(27)26-11-9-18-16(10-12-28-18)19(26)13-5-7-14(8-6-13)21(23,24)25/h1-8,10,12,19H,9,11H2
InChIKeyNALFRRDOUNYSKT-UHFFFAOYSA-N
MW405.42 g/mol
LogP5.69
Rot. Bonds2

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

(2-fluorophenyl)-[4-[4-(trifluoromethyl)phenyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]methanone (PubChem CID 57325765) has the molecular formula C21H15F4NOS and a molecular weight of 405.42 g/mol. Its IUPAC name is (2-fluorophenyl)-[4-[4-(trifluoromethyl)phenyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]methanone.

Molecular Properties

Compound Name(2-fluorophenyl)-[4-[4-(trifluoromethyl)phenyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]methanone
PubChem CID57325765
Molecular FormulaC21H15F4NOS
Molecular Weight405.42 g/mol
Exact Mass405.08
IUPAC Name(2-fluorophenyl)-[4-[4-(trifluoromethyl)phenyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]methanone
SMILESO=C(c1ccccc1F)N1CCc2sccc2C1c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C21H15F4NOS/c22-17-4-2-1-3-15(17)20(27)26-11-9-18-16(10-12-28-18)19(26)13-5-7-14(8-6-13)21(23,24)25/h1-8,10,12,19H,9,11H2
InChIKeyNALFRRDOUNYSKT-UHFFFAOYSA-N
XLogP5.69
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500405.42
LogP ≤ 55.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (2-fluorophenyl)-[4-[4-(trifluoromethyl)phenyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]methanone?
The IUPAC name of (2-fluorophenyl)-[4-[4-(trifluoromethyl)phenyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]methanone (CID 57325765) is (2-fluorophenyl)-[4-[4-(trifluoromethyl)phenyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]methanone.
What is the SMILES notation for (2-fluorophenyl)-[4-[4-(trifluoromethyl)phenyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]methanone?
The canonical SMILES for (2-fluorophenyl)-[4-[4-(trifluoromethyl)phenyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]methanone is O=C(c1ccccc1F)N1CCc2sccc2C1c1ccc(C(F)(F)F)cc1.
What is the InChIKey of (2-fluorophenyl)-[4-[4-(trifluoromethyl)phenyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]methanone?
The InChIKey is NALFRRDOUNYSKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15F4NOS/c22-17-4-2-1-3-15(17)20(27)26-11-9-18-16(10-12-28-18)19(26)13-5-7-14(8-6-13)21(23,24)25/h1-8,10,12,19H,9,11H2.
What are the key properties of (2-fluorophenyl)-[4-[4-(trifluoromethyl)phenyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]methanone?
(2-fluorophenyl)-[4-[4-(trifluoromethyl)phenyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]methanone has a molecular weight of 405.42 g/mol, XLogP of 5.69, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2-fluorophenyl)-[4-[4-(trifluoromethyl)phenyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]methanone is sourced from PubChem (CID 57325765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).