5-[[6-propan-2-yl-5-(trifluoromethyl)-3-pyridinyl]methyl]isoquinoline

C19H17F3N2 — CID 58439243

IUPAC5-[[6-propan-2-yl-5-(trifluoromethyl)-3-pyridinyl]methyl]isoquinoline
SMILESCC(C)c1ncc(Cc2cccc3cnccc23)cc1C(F)(F)F
InChIInChI=1S/C19H17F3N2/c1-12(2)18-17(19(20,21)22)9-13(10-24-18)8-14-4-3-5-15-11-23-7-6-16(14)15/h3-7,9-12H,8H2,1-2H3
InChIKeySOWJETAYQXBIDO-UHFFFAOYSA-N
MW330.35 g/mol
LogP5.36
Rot. Bonds3

About 5-[[6-propan-2-yl-5-(trifluoromethyl)-3-pyridinyl]methyl]isoquinoline

5-[[6-propan-2-yl-5-(trifluoromethyl)-3-pyridinyl]methyl]isoquinoline (PubChem CID 58439243) has the molecular formula C19H17F3N2 and a molecular weight of 330.35 g/mol. Its IUPAC name is 5-[[6-propan-2-yl-5-(trifluoromethyl)-3-pyridinyl]methyl]isoquinoline.

Molecular Properties

Compound Name5-[[6-propan-2-yl-5-(trifluoromethyl)-3-pyridinyl]methyl]isoquinoline
PubChem CID58439243
Molecular FormulaC19H17F3N2
Molecular Weight330.35 g/mol
Exact Mass330.13
IUPAC Name5-[[6-propan-2-yl-5-(trifluoromethyl)-3-pyridinyl]methyl]isoquinoline
SMILESCC(C)c1ncc(Cc2cccc3cnccc23)cc1C(F)(F)F
InChIInChI=1S/C19H17F3N2/c1-12(2)18-17(19(20,21)22)9-13(10-24-18)8-14-4-3-5-15-11-23-7-6-16(14)15/h3-7,9-12H,8H2,1-2H3
InChIKeySOWJETAYQXBIDO-UHFFFAOYSA-N
XLogP5.36
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500330.35
LogP ≤ 55.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

(+-)-Dimethindene
CID 21855
Pheniramine
CID 4761
Azatadine
CID 19861
4-Methylquinoline
CID 10285
Benzo(F)Quinoline
CID 6796
8-Methylquinoline
CID 11910
4,7-Phenanthroline
CID 67472
3-Methylisoquinoline
CID 14306
6-Isopropylquinoline
CID 67285
4-(4-Dimethylaminostyryl)quinoline
CID 668053
Phenanthridine
CID 9189
Benzo(h)quinoline
CID 9191

Frequently Asked Questions

What is the IUPAC name of 5-[[6-propan-2-yl-5-(trifluoromethyl)-3-pyridinyl]methyl]isoquinoline?
The IUPAC name of 5-[[6-propan-2-yl-5-(trifluoromethyl)-3-pyridinyl]methyl]isoquinoline (CID 58439243) is 5-[[6-propan-2-yl-5-(trifluoromethyl)-3-pyridinyl]methyl]isoquinoline.
What is the SMILES notation for 5-[[6-propan-2-yl-5-(trifluoromethyl)-3-pyridinyl]methyl]isoquinoline?
The canonical SMILES for 5-[[6-propan-2-yl-5-(trifluoromethyl)-3-pyridinyl]methyl]isoquinoline is CC(C)c1ncc(Cc2cccc3cnccc23)cc1C(F)(F)F.
What is the InChIKey of 5-[[6-propan-2-yl-5-(trifluoromethyl)-3-pyridinyl]methyl]isoquinoline?
The InChIKey is SOWJETAYQXBIDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17F3N2/c1-12(2)18-17(19(20,21)22)9-13(10-24-18)8-14-4-3-5-15-11-23-7-6-16(14)15/h3-7,9-12H,8H2,1-2H3.
What are the key properties of 5-[[6-propan-2-yl-5-(trifluoromethyl)-3-pyridinyl]methyl]isoquinoline?
5-[[6-propan-2-yl-5-(trifluoromethyl)-3-pyridinyl]methyl]isoquinoline has a molecular weight of 330.35 g/mol, XLogP of 5.36, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[6-propan-2-yl-5-(trifluoromethyl)-3-pyridinyl]methyl]isoquinoline is sourced from PubChem (CID 58439243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).