6-[2-[4-[6-(trifluoromethyl)-2-pyridinyl]-3,6-dihydro-2H-pyridin-1-yl]ethyl]isoquinoline

C22H20F3N3 — CID 18675896

IUPAC6-[2-[4-[6-(trifluoromethyl)-2-pyridinyl]-3,6-dihydro-2H-pyridin-1-yl]ethyl]isoquinoline
SMILESFC(F)(F)c1cccc(C2=CCN(CCc3ccc4cnccc4c3)CC2)n1
InChIInChI=1S/C22H20F3N3/c23-22(24,25)21-3-1-2-20(27-21)17-8-12-28(13-9-17)11-7-16-4-5-19-15-26-10-6-18(19)14-16/h1-6,8,10,14-15H,7,9,11-13H2
InChIKeyIKRCURLVFFPCNR-UHFFFAOYSA-N
MW383.42 g/mol
LogP4.98
Rot. Bonds4

About 6-[2-[4-[6-(trifluoromethyl)-2-pyridinyl]-3,6-dihydro-2H-pyridin-1-yl]ethyl]isoquinoline

6-[2-[4-[6-(trifluoromethyl)-2-pyridinyl]-3,6-dihydro-2H-pyridin-1-yl]ethyl]isoquinoline (PubChem CID 18675896) has the molecular formula C22H20F3N3 and a molecular weight of 383.42 g/mol. Its IUPAC name is 6-[2-[4-[6-(trifluoromethyl)-2-pyridinyl]-3,6-dihydro-2H-pyridin-1-yl]ethyl]isoquinoline.

Molecular Properties

Compound Name6-[2-[4-[6-(trifluoromethyl)-2-pyridinyl]-3,6-dihydro-2H-pyridin-1-yl]ethyl]isoquinoline
PubChem CID18675896
Molecular FormulaC22H20F3N3
Molecular Weight383.42 g/mol
Exact Mass383.16
IUPAC Name6-[2-[4-[6-(trifluoromethyl)-2-pyridinyl]-3,6-dihydro-2H-pyridin-1-yl]ethyl]isoquinoline
SMILESFC(F)(F)c1cccc(C2=CCN(CCc3ccc4cnccc4c3)CC2)n1
InChIInChI=1S/C22H20F3N3/c23-22(24,25)21-3-1-2-20(27-21)17-8-12-28(13-9-17)11-7-16-4-5-19-15-26-10-6-18(19)14-16/h1-6,8,10,14-15H,7,9,11-13H2
InChIKeyIKRCURLVFFPCNR-UHFFFAOYSA-N
XLogP4.98
TPSA29.02 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.42
LogP ≤ 54.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 6-[2-[4-[6-(trifluoromethyl)-2-pyridinyl]-3,6-dihydro-2H-pyridin-1-yl]ethyl]isoquinoline?
The IUPAC name of 6-[2-[4-[6-(trifluoromethyl)-2-pyridinyl]-3,6-dihydro-2H-pyridin-1-yl]ethyl]isoquinoline (CID 18675896) is 6-[2-[4-[6-(trifluoromethyl)-2-pyridinyl]-3,6-dihydro-2H-pyridin-1-yl]ethyl]isoquinoline.
What is the SMILES notation for 6-[2-[4-[6-(trifluoromethyl)-2-pyridinyl]-3,6-dihydro-2H-pyridin-1-yl]ethyl]isoquinoline?
The canonical SMILES for 6-[2-[4-[6-(trifluoromethyl)-2-pyridinyl]-3,6-dihydro-2H-pyridin-1-yl]ethyl]isoquinoline is FC(F)(F)c1cccc(C2=CCN(CCc3ccc4cnccc4c3)CC2)n1.
What is the InChIKey of 6-[2-[4-[6-(trifluoromethyl)-2-pyridinyl]-3,6-dihydro-2H-pyridin-1-yl]ethyl]isoquinoline?
The InChIKey is IKRCURLVFFPCNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20F3N3/c23-22(24,25)21-3-1-2-20(27-21)17-8-12-28(13-9-17)11-7-16-4-5-19-15-26-10-6-18(19)14-16/h1-6,8,10,14-15H,7,9,11-13H2.
What are the key properties of 6-[2-[4-[6-(trifluoromethyl)-2-pyridinyl]-3,6-dihydro-2H-pyridin-1-yl]ethyl]isoquinoline?
6-[2-[4-[6-(trifluoromethyl)-2-pyridinyl]-3,6-dihydro-2H-pyridin-1-yl]ethyl]isoquinoline has a molecular weight of 383.42 g/mol, XLogP of 4.98, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-[4-[6-(trifluoromethyl)-2-pyridinyl]-3,6-dihydro-2H-pyridin-1-yl]ethyl]isoquinoline is sourced from PubChem (CID 18675896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).