1-[2-(1-benzothiophen-6-yl)ethyl]-4-[3-(trifluoromethyl)phenyl]-3,6-dihydro-2H-pyridine

C22H20F3NS — CID 23438895

IUPAC1-[2-(1-benzothiophen-6-yl)ethyl]-4-[3-(trifluoromethyl)phenyl]-3,6-dihydro-2H-pyridine
SMILESFC(F)(F)c1cccc(C2=CCN(CCc3ccc4ccsc4c3)CC2)c1
InChIInChI=1S/C22H20F3NS/c23-22(24,25)20-3-1-2-19(15-20)17-7-11-26(12-8-17)10-6-16-4-5-18-9-13-27-21(18)14-16/h1-5,7,9,13-15H,6,8,10-12H2
InChIKeyGBIHNGYGIBAAHA-UHFFFAOYSA-N
MW387.47 g/mol
LogP6.25
Rot. Bonds4

About 1-[2-(1-benzothiophen-6-yl)ethyl]-4-[3-(trifluoromethyl)phenyl]-3,6-dihydro-2H-pyridine

1-[2-(1-benzothiophen-6-yl)ethyl]-4-[3-(trifluoromethyl)phenyl]-3,6-dihydro-2H-pyridine (PubChem CID 23438895) has the molecular formula C22H20F3NS and a molecular weight of 387.47 g/mol. Its IUPAC name is 1-[2-(1-benzothiophen-6-yl)ethyl]-4-[3-(trifluoromethyl)phenyl]-3,6-dihydro-2H-pyridine.

Molecular Properties

Compound Name1-[2-(1-benzothiophen-6-yl)ethyl]-4-[3-(trifluoromethyl)phenyl]-3,6-dihydro-2H-pyridine
PubChem CID23438895
Molecular FormulaC22H20F3NS
Molecular Weight387.47 g/mol
Exact Mass387.13
IUPAC Name1-[2-(1-benzothiophen-6-yl)ethyl]-4-[3-(trifluoromethyl)phenyl]-3,6-dihydro-2H-pyridine
SMILESFC(F)(F)c1cccc(C2=CCN(CCc3ccc4ccsc4c3)CC2)c1
InChIInChI=1S/C22H20F3NS/c23-22(24,25)20-3-1-2-19(15-20)17-7-11-26(12-8-17)10-6-16-4-5-18-9-13-27-21(18)14-16/h1-5,7,9,13-15H,6,8,10-12H2
InChIKeyGBIHNGYGIBAAHA-UHFFFAOYSA-N
XLogP6.25
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500387.47
LogP ≤ 56.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(1-benzothiophen-6-yl)ethyl]-4-[3-(trifluoromethyl)phenyl]-3,6-dihydro-2H-pyridine?
The IUPAC name of 1-[2-(1-benzothiophen-6-yl)ethyl]-4-[3-(trifluoromethyl)phenyl]-3,6-dihydro-2H-pyridine (CID 23438895) is 1-[2-(1-benzothiophen-6-yl)ethyl]-4-[3-(trifluoromethyl)phenyl]-3,6-dihydro-2H-pyridine.
What is the SMILES notation for 1-[2-(1-benzothiophen-6-yl)ethyl]-4-[3-(trifluoromethyl)phenyl]-3,6-dihydro-2H-pyridine?
The canonical SMILES for 1-[2-(1-benzothiophen-6-yl)ethyl]-4-[3-(trifluoromethyl)phenyl]-3,6-dihydro-2H-pyridine is FC(F)(F)c1cccc(C2=CCN(CCc3ccc4ccsc4c3)CC2)c1.
What is the InChIKey of 1-[2-(1-benzothiophen-6-yl)ethyl]-4-[3-(trifluoromethyl)phenyl]-3,6-dihydro-2H-pyridine?
The InChIKey is GBIHNGYGIBAAHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20F3NS/c23-22(24,25)20-3-1-2-19(15-20)17-7-11-26(12-8-17)10-6-16-4-5-18-9-13-27-21(18)14-16/h1-5,7,9,13-15H,6,8,10-12H2.
What are the key properties of 1-[2-(1-benzothiophen-6-yl)ethyl]-4-[3-(trifluoromethyl)phenyl]-3,6-dihydro-2H-pyridine?
1-[2-(1-benzothiophen-6-yl)ethyl]-4-[3-(trifluoromethyl)phenyl]-3,6-dihydro-2H-pyridine has a molecular weight of 387.47 g/mol, XLogP of 6.25, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(1-benzothiophen-6-yl)ethyl]-4-[3-(trifluoromethyl)phenyl]-3,6-dihydro-2H-pyridine is sourced from PubChem (CID 23438895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).