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

C22H15F6NOS — CID 2739402

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

[4-(trifluoromethyl)phenyl]-[4-[4-(trifluoromethyl)phenyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]methanone (PubChem CID 2739402) has the molecular formula C22H15F6NOS and a molecular weight of 455.42 g/mol. Its IUPAC name is [4-(trifluoromethyl)phenyl]-[4-[4-(trifluoromethyl)phenyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]methanone.

Molecular Properties

• Compound Name: [4-(trifluoromethyl)phenyl]-[4-[4-(trifluoromethyl)phenyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]methanone
• PubChem CID: 2739402
• Molecular Formula: C22H15F6NOS
• Molecular Weight: 455.42 g/mol
• Exact Mass: 455.08
• IUPAC Name: [4-(trifluoromethyl)phenyl]-[4-[4-(trifluoromethyl)phenyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]methanone
• SMILES: O=C(c1ccc(C(F)(F)F)cc1)N1CCc2sccc2C1c1ccc(C(F)(F)F)cc1
• InChI: InChI=1S/C22H15F6NOS/c23-21(24,25)15-5-1-13(2-6-15)19-17-10-12-31-18(17)9-11-29(19)20(30)14-3-7-16(8-4-14)22(26,27)28/h1-8,10,12,19H,9,11H2
• InChIKey: DKWTXYZPUCWTKU-UHFFFAOYSA-N
• XLogP: 6.57
• TPSA: 20.31 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 2
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	455.42
LogP ≤ 5	6.57
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Frequently Asked Questions

What is the IUPAC name of [4-(trifluoromethyl)phenyl]-[4-[4-(trifluoromethyl)phenyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]methanone?

The IUPAC name of [4-(trifluoromethyl)phenyl]-[4-[4-(trifluoromethyl)phenyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]methanone (CID 2739402) is [4-(trifluoromethyl)phenyl]-[4-[4-(trifluoromethyl)phenyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]methanone.

What is the SMILES notation for [4-(trifluoromethyl)phenyl]-[4-[4-(trifluoromethyl)phenyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]methanone?

The canonical SMILES for [4-(trifluoromethyl)phenyl]-[4-[4-(trifluoromethyl)phenyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]methanone is O=C(c1ccc(C(F)(F)F)cc1)N1CCc2sccc2C1c1ccc(C(F)(F)F)cc1.

What is the InChIKey of [4-(trifluoromethyl)phenyl]-[4-[4-(trifluoromethyl)phenyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]methanone?

The InChIKey is DKWTXYZPUCWTKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H15F6NOS/c23-21(24,25)15-5-1-13(2-6-15)19-17-10-12-31-18(17)9-11-29(19)20(30)14-3-7-16(8-4-14)22(26,27)28/h1-8,10,12,19H,9,11H2.

What are the key properties of [4-(trifluoromethyl)phenyl]-[4-[4-(trifluoromethyl)phenyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]methanone?

[4-(trifluoromethyl)phenyl]-[4-[4-(trifluoromethyl)phenyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]methanone has a molecular weight of 455.42 g/mol, XLogP of 6.57, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for [4-(trifluoromethyl)phenyl]-[4-[4-(trifluoromethyl)phenyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]methanone is sourced from PubChem (CID 2739402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).