4-[[3-[4-[[N-methyl-4-(trifluoromethoxy)anilino]methyl]phenyl]pyrazin-1-ium-2-yl]amino]sulfanylbenzonitrile

C26H21F3N5OS+ — CID 147031547

IUPAC4-[[3-[4-[[N-methyl-4-(trifluoromethoxy)anilino]methyl]phenyl]pyrazin-1-ium-2-yl]amino]sulfanylbenzonitrile
SMILESCN(Cc1ccc(-c2ncc[nH+]c2NSc2ccc(C#N)cc2)cc1)c1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C26H20F3N5OS/c1-34(21-8-10-22(11-9-21)35-26(27,28)29)17-19-2-6-20(7-3-19)24-25(32-15-14-31-24)33-36-23-12-4-18(16-30)5-13-23/h2-15H,17H2,1H3,(H,32,33)/p+1
InChIKeyAXRVEBFJNHSMOS-UHFFFAOYSA-O
MW508.55 g/mol
LogP6.09
Rot. Bonds8

About 4-[[3-[4-[[N-methyl-4-(trifluoromethoxy)anilino]methyl]phenyl]pyrazin-1-ium-2-yl]amino]sulfanylbenzonitrile

4-[[3-[4-[[N-methyl-4-(trifluoromethoxy)anilino]methyl]phenyl]pyrazin-1-ium-2-yl]amino]sulfanylbenzonitrile (PubChem CID 147031547) has the molecular formula C26H21F3N5OS+ and a molecular weight of 508.55 g/mol. Its IUPAC name is 4-[[3-[4-[[N-methyl-4-(trifluoromethoxy)anilino]methyl]phenyl]pyrazin-1-ium-2-yl]amino]sulfanylbenzonitrile.

Molecular Properties

Compound Name4-[[3-[4-[[N-methyl-4-(trifluoromethoxy)anilino]methyl]phenyl]pyrazin-1-ium-2-yl]amino]sulfanylbenzonitrile
PubChem CID147031547
Molecular FormulaC26H21F3N5OS+
Molecular Weight508.55 g/mol
Exact Mass508.14
IUPAC Name4-[[3-[4-[[N-methyl-4-(trifluoromethoxy)anilino]methyl]phenyl]pyrazin-1-ium-2-yl]amino]sulfanylbenzonitrile
SMILESCN(Cc1ccc(-c2ncc[nH+]c2NSc2ccc(C#N)cc2)cc1)c1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C26H20F3N5OS/c1-34(21-8-10-22(11-9-21)35-26(27,28)29)17-19-2-6-20(7-3-19)24-25(32-15-14-31-24)33-36-23-12-4-18(16-30)5-13-23/h2-15H,17H2,1H3,(H,32,33)/p+1
InChIKeyAXRVEBFJNHSMOS-UHFFFAOYSA-O
XLogP6.09
TPSA75.32 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500508.55
LogP ≤ 56.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-(4-methylphenyl)sulfanyl-3-[4-[[N-methyl-4-(trifluoromethoxy)anilino]methyl]phenyl]pyrazin-2-amine
CID 143309707
4-cyano-N-[(E)-1,2-diamino-2-[4-[[N-methyl-4-(trifluoromethoxy)anilino]methyl]phenyl]ethenyl]benzenesulfonamide
CID 162603854
6-[methyl-[[4-(trifluoromethoxy)phenyl]methyl]amino]pyridazine-3-carbonitrile
CID 133433734
2-[4-cyano-N-[[4-(trifluoromethoxy)phenyl]methyl]anilino]-5-methyl-N-methylsulfanyl-1,3-thiazole-4-carboxamide
CID 155027698
4-[[methyl-(2-methyl-4-pyridinyl)amino]methyl]benzonitrile
CID 133489486
4-[methyl-[[6-(propylamino)-3-pyridinyl]methyl]amino]benzonitrile
CID 62981948
4-[4-[9-[4-[3-fluoro-4-(trifluoromethoxy)phenyl]phenoxy]nonoxy]phenyl]benzonitrile
CID 118245666
N-(3-cyanophenyl)-N-[[4-(trifluoromethoxy)phenyl]methyl]propanamide
CID 66848441
2-[4-cyano-N-[[4-(trifluoromethoxy)phenyl]methyl]anilino]-5-ethyl-N-methylsulfonyl-1,3-oxazole-4-carboxamide
CID 129235768
4-[methyl(1,3-thiazol-2-ylmethyl)amino]benzonitrile
CID 79214308
4-[[3-(dimethylamino)phenyl]methyl-methylamino]benzonitrile
CID 133385857
2-[4-cyano-N-[[4-(trifluoromethoxy)phenyl]methyl]anilino]-N-(4-hydroxybutylsulfonyl)-5-methyl-1,3-thiazole-4-carboxamide
CID 135354066

Frequently Asked Questions

What is the IUPAC name of 4-[[3-[4-[[N-methyl-4-(trifluoromethoxy)anilino]methyl]phenyl]pyrazin-1-ium-2-yl]amino]sulfanylbenzonitrile?
The IUPAC name of 4-[[3-[4-[[N-methyl-4-(trifluoromethoxy)anilino]methyl]phenyl]pyrazin-1-ium-2-yl]amino]sulfanylbenzonitrile (CID 147031547) is 4-[[3-[4-[[N-methyl-4-(trifluoromethoxy)anilino]methyl]phenyl]pyrazin-1-ium-2-yl]amino]sulfanylbenzonitrile.
What is the SMILES notation for 4-[[3-[4-[[N-methyl-4-(trifluoromethoxy)anilino]methyl]phenyl]pyrazin-1-ium-2-yl]amino]sulfanylbenzonitrile?
The canonical SMILES for 4-[[3-[4-[[N-methyl-4-(trifluoromethoxy)anilino]methyl]phenyl]pyrazin-1-ium-2-yl]amino]sulfanylbenzonitrile is CN(Cc1ccc(-c2ncc[nH+]c2NSc2ccc(C#N)cc2)cc1)c1ccc(OC(F)(F)F)cc1.
What is the InChIKey of 4-[[3-[4-[[N-methyl-4-(trifluoromethoxy)anilino]methyl]phenyl]pyrazin-1-ium-2-yl]amino]sulfanylbenzonitrile?
The InChIKey is AXRVEBFJNHSMOS-UHFFFAOYSA-O. The full InChI is InChI=1S/C26H20F3N5OS/c1-34(21-8-10-22(11-9-21)35-26(27,28)29)17-19-2-6-20(7-3-19)24-25(32-15-14-31-24)33-36-23-12-4-18(16-30)5-13-23/h2-15H,17H2,1H3,(H,32,33)/p+1.
What are the key properties of 4-[[3-[4-[[N-methyl-4-(trifluoromethoxy)anilino]methyl]phenyl]pyrazin-1-ium-2-yl]amino]sulfanylbenzonitrile?
4-[[3-[4-[[N-methyl-4-(trifluoromethoxy)anilino]methyl]phenyl]pyrazin-1-ium-2-yl]amino]sulfanylbenzonitrile has a molecular weight of 508.55 g/mol, XLogP of 6.09, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3-[4-[[N-methyl-4-(trifluoromethoxy)anilino]methyl]phenyl]pyrazin-1-ium-2-yl]amino]sulfanylbenzonitrile is sourced from PubChem (CID 147031547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).