6-methyl-2-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-7,8-dihydro-5H-1,6-naphthyridine-3-carbonitrile

C18H16F3N3S — CID 1086245

IUPAC6-methyl-2-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-7,8-dihydro-5H-1,6-naphthyridine-3-carbonitrile
SMILESCN1CCc2nc(SCc3cccc(C(F)(F)F)c3)c(C#N)cc2C1
InChIInChI=1S/C18H16F3N3S/c1-24-6-5-16-14(10-24)8-13(9-22)17(23-16)25-11-12-3-2-4-15(7-12)18(19,20)21/h2-4,7-8H,5-6,10-11H2,1H3
InChIKeyXQBUTMHXTGXNPP-UHFFFAOYSA-N
MW363.41 g/mol
LogP4.25
Rot. Bonds3

About 6-methyl-2-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-7,8-dihydro-5H-1,6-naphthyridine-3-carbonitrile

6-methyl-2-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-7,8-dihydro-5H-1,6-naphthyridine-3-carbonitrile (PubChem CID 1086245) has the molecular formula C18H16F3N3S and a molecular weight of 363.41 g/mol. Its IUPAC name is 6-methyl-2-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-7,8-dihydro-5H-1,6-naphthyridine-3-carbonitrile.

Molecular Properties

Compound Name6-methyl-2-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-7,8-dihydro-5H-1,6-naphthyridine-3-carbonitrile
PubChem CID1086245
Molecular FormulaC18H16F3N3S
Molecular Weight363.41 g/mol
Exact Mass363.10
IUPAC Name6-methyl-2-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-7,8-dihydro-5H-1,6-naphthyridine-3-carbonitrile
SMILESCN1CCc2nc(SCc3cccc(C(F)(F)F)c3)c(C#N)cc2C1
InChIInChI=1S/C18H16F3N3S/c1-24-6-5-16-14(10-24)8-13(9-22)17(23-16)25-11-12-3-2-4-15(7-12)18(19,20)21/h2-4,7-8H,5-6,10-11H2,1H3
InChIKeyXQBUTMHXTGXNPP-UHFFFAOYSA-N
XLogP4.25
TPSA39.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.41
LogP ≤ 54.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 6-methyl-2-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-7,8-dihydro-5H-1,6-naphthyridine-3-carbonitrile?
The IUPAC name of 6-methyl-2-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-7,8-dihydro-5H-1,6-naphthyridine-3-carbonitrile (CID 1086245) is 6-methyl-2-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-7,8-dihydro-5H-1,6-naphthyridine-3-carbonitrile.
What is the SMILES notation for 6-methyl-2-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-7,8-dihydro-5H-1,6-naphthyridine-3-carbonitrile?
The canonical SMILES for 6-methyl-2-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-7,8-dihydro-5H-1,6-naphthyridine-3-carbonitrile is CN1CCc2nc(SCc3cccc(C(F)(F)F)c3)c(C#N)cc2C1.
What is the InChIKey of 6-methyl-2-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-7,8-dihydro-5H-1,6-naphthyridine-3-carbonitrile?
The InChIKey is XQBUTMHXTGXNPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16F3N3S/c1-24-6-5-16-14(10-24)8-13(9-22)17(23-16)25-11-12-3-2-4-15(7-12)18(19,20)21/h2-4,7-8H,5-6,10-11H2,1H3.
What are the key properties of 6-methyl-2-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-7,8-dihydro-5H-1,6-naphthyridine-3-carbonitrile?
6-methyl-2-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-7,8-dihydro-5H-1,6-naphthyridine-3-carbonitrile has a molecular weight of 363.41 g/mol, XLogP of 4.25, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methyl-2-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-7,8-dihydro-5H-1,6-naphthyridine-3-carbonitrile is sourced from PubChem (CID 1086245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).