1-methyl-5-[4-(4,4,4-trifluorobutylsulfanyl)-2H-pyrrol-5-yl]-3,6-dihydro-2H-pyridine

C14H19F3N2S — CID 148608736

IUPAC1-methyl-5-[4-(4,4,4-trifluorobutylsulfanyl)-2H-pyrrol-5-yl]-3,6-dihydro-2H-pyridine
SMILESCN1CCC=C(C2=NCC=C2SCCCC(F)(F)F)C1
InChIInChI=1S/C14H19F3N2S/c1-19-8-2-4-11(10-19)13-12(5-7-18-13)20-9-3-6-14(15,16)17/h4-5H,2-3,6-10H2,1H3
InChIKeyNDYFFSXNJHBWDI-UHFFFAOYSA-N
MW304.38 g/mol
LogP3.66
Rot. Bonds5

About 1-methyl-5-[4-(4,4,4-trifluorobutylsulfanyl)-2H-pyrrol-5-yl]-3,6-dihydro-2H-pyridine

1-methyl-5-[4-(4,4,4-trifluorobutylsulfanyl)-2H-pyrrol-5-yl]-3,6-dihydro-2H-pyridine (PubChem CID 148608736) has the molecular formula C14H19F3N2S and a molecular weight of 304.38 g/mol. Its IUPAC name is 1-methyl-5-[4-(4,4,4-trifluorobutylsulfanyl)-2H-pyrrol-5-yl]-3,6-dihydro-2H-pyridine.

Molecular Properties

Compound Name1-methyl-5-[4-(4,4,4-trifluorobutylsulfanyl)-2H-pyrrol-5-yl]-3,6-dihydro-2H-pyridine
PubChem CID148608736
Molecular FormulaC14H19F3N2S
Molecular Weight304.38 g/mol
Exact Mass304.12
IUPAC Name1-methyl-5-[4-(4,4,4-trifluorobutylsulfanyl)-2H-pyrrol-5-yl]-3,6-dihydro-2H-pyridine
SMILESCN1CCC=C(C2=NCC=C2SCCCC(F)(F)F)C1
InChIInChI=1S/C14H19F3N2S/c1-19-8-2-4-11(10-19)13-12(5-7-18-13)20-9-3-6-14(15,16)17/h4-5H,2-3,6-10H2,1H3
InChIKeyNDYFFSXNJHBWDI-UHFFFAOYSA-N
XLogP3.66
TPSA15.60 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.38
LogP ≤ 53.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

5-(3-butylsulfanyl-2H-pyrrol-5-yl)-1-methyl-3,6-dihydro-2H-pyridine
CID 159577909
1-methyl-5-(4-methylsulfanyl-2H-pyrrol-5-yl)-3,6-dihydro-2H-pyridine
CID 159732644

Frequently Asked Questions

What is the IUPAC name of 1-methyl-5-[4-(4,4,4-trifluorobutylsulfanyl)-2H-pyrrol-5-yl]-3,6-dihydro-2H-pyridine?
The IUPAC name of 1-methyl-5-[4-(4,4,4-trifluorobutylsulfanyl)-2H-pyrrol-5-yl]-3,6-dihydro-2H-pyridine (CID 148608736) is 1-methyl-5-[4-(4,4,4-trifluorobutylsulfanyl)-2H-pyrrol-5-yl]-3,6-dihydro-2H-pyridine.
What is the SMILES notation for 1-methyl-5-[4-(4,4,4-trifluorobutylsulfanyl)-2H-pyrrol-5-yl]-3,6-dihydro-2H-pyridine?
The canonical SMILES for 1-methyl-5-[4-(4,4,4-trifluorobutylsulfanyl)-2H-pyrrol-5-yl]-3,6-dihydro-2H-pyridine is CN1CCC=C(C2=NCC=C2SCCCC(F)(F)F)C1.
What is the InChIKey of 1-methyl-5-[4-(4,4,4-trifluorobutylsulfanyl)-2H-pyrrol-5-yl]-3,6-dihydro-2H-pyridine?
The InChIKey is NDYFFSXNJHBWDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19F3N2S/c1-19-8-2-4-11(10-19)13-12(5-7-18-13)20-9-3-6-14(15,16)17/h4-5H,2-3,6-10H2,1H3.
What are the key properties of 1-methyl-5-[4-(4,4,4-trifluorobutylsulfanyl)-2H-pyrrol-5-yl]-3,6-dihydro-2H-pyridine?
1-methyl-5-[4-(4,4,4-trifluorobutylsulfanyl)-2H-pyrrol-5-yl]-3,6-dihydro-2H-pyridine has a molecular weight of 304.38 g/mol, XLogP of 3.66, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-5-[4-(4,4,4-trifluorobutylsulfanyl)-2H-pyrrol-5-yl]-3,6-dihydro-2H-pyridine is sourced from PubChem (CID 148608736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).