[1-[4-(5-methyl-2-propan-2-ylphenoxy)phenyl]-1-(2,2,2-trifluoroethylsulfonyl)-2H-pyridin-1-ium-5-yl]methanamine

C24H28F3N2O3S+ — CID 22663540

IUPAC[1-[4-(5-methyl-2-propan-2-ylphenoxy)phenyl]-1-(2,2,2-trifluoroethylsulfonyl)-2H-pyridin-1-ium-5-yl]methanamine
SMILESCc1ccc(C(C)C)c(Oc2ccc([N+]3(S(=O)(=O)CC(F)(F)F)C=C(CN)C=CC3)cc2)c1
InChIInChI=1S/C24H28F3N2O3S/c1-17(2)22-11-6-18(3)13-23(22)32-21-9-7-20(8-10-21)29(12-4-5-19(14-28)15-29)33(30,31)16-24(25,26)27/h4-11,13,15,17H,12,14,16,28H2,1-3H3/q+1
InChIKeyWPGXQWJOCOJJKO-UHFFFAOYSA-N
MW481.56 g/mol
LogP5.52
Rot. Bonds7

About [1-[4-(5-methyl-2-propan-2-ylphenoxy)phenyl]-1-(2,2,2-trifluoroethylsulfonyl)-2H-pyridin-1-ium-5-yl]methanamine

[1-[4-(5-methyl-2-propan-2-ylphenoxy)phenyl]-1-(2,2,2-trifluoroethylsulfonyl)-2H-pyridin-1-ium-5-yl]methanamine (PubChem CID 22663540) has the molecular formula C24H28F3N2O3S+ and a molecular weight of 481.56 g/mol. Its IUPAC name is [1-[4-(5-methyl-2-propan-2-ylphenoxy)phenyl]-1-(2,2,2-trifluoroethylsulfonyl)-2H-pyridin-1-ium-5-yl]methanamine.

Molecular Properties

Compound Name[1-[4-(5-methyl-2-propan-2-ylphenoxy)phenyl]-1-(2,2,2-trifluoroethylsulfonyl)-2H-pyridin-1-ium-5-yl]methanamine
PubChem CID22663540
Molecular FormulaC24H28F3N2O3S+
Molecular Weight481.56 g/mol
Exact Mass481.18
IUPAC Name[1-[4-(5-methyl-2-propan-2-ylphenoxy)phenyl]-1-(2,2,2-trifluoroethylsulfonyl)-2H-pyridin-1-ium-5-yl]methanamine
SMILESCc1ccc(C(C)C)c(Oc2ccc([N+]3(S(=O)(=O)CC(F)(F)F)C=C(CN)C=CC3)cc2)c1
InChIInChI=1S/C24H28F3N2O3S/c1-17(2)22-11-6-18(3)13-23(22)32-21-9-7-20(8-10-21)29(12-4-5-19(14-28)15-29)33(30,31)16-24(25,26)27/h4-11,13,15,17H,12,14,16,28H2,1-3H3/q+1
InChIKeyWPGXQWJOCOJJKO-UHFFFAOYSA-N
XLogP5.52
TPSA69.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500481.56
LogP ≤ 55.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [1-[4-(5-methyl-2-propan-2-ylphenoxy)phenyl]-1-(2,2,2-trifluoroethylsulfonyl)-2H-pyridin-1-ium-5-yl]methanamine?
The IUPAC name of [1-[4-(5-methyl-2-propan-2-ylphenoxy)phenyl]-1-(2,2,2-trifluoroethylsulfonyl)-2H-pyridin-1-ium-5-yl]methanamine (CID 22663540) is [1-[4-(5-methyl-2-propan-2-ylphenoxy)phenyl]-1-(2,2,2-trifluoroethylsulfonyl)-2H-pyridin-1-ium-5-yl]methanamine.
What is the SMILES notation for [1-[4-(5-methyl-2-propan-2-ylphenoxy)phenyl]-1-(2,2,2-trifluoroethylsulfonyl)-2H-pyridin-1-ium-5-yl]methanamine?
The canonical SMILES for [1-[4-(5-methyl-2-propan-2-ylphenoxy)phenyl]-1-(2,2,2-trifluoroethylsulfonyl)-2H-pyridin-1-ium-5-yl]methanamine is Cc1ccc(C(C)C)c(Oc2ccc([N+]3(S(=O)(=O)CC(F)(F)F)C=C(CN)C=CC3)cc2)c1.
What is the InChIKey of [1-[4-(5-methyl-2-propan-2-ylphenoxy)phenyl]-1-(2,2,2-trifluoroethylsulfonyl)-2H-pyridin-1-ium-5-yl]methanamine?
The InChIKey is WPGXQWJOCOJJKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28F3N2O3S/c1-17(2)22-11-6-18(3)13-23(22)32-21-9-7-20(8-10-21)29(12-4-5-19(14-28)15-29)33(30,31)16-24(25,26)27/h4-11,13,15,17H,12,14,16,28H2,1-3H3/q+1.
What are the key properties of [1-[4-(5-methyl-2-propan-2-ylphenoxy)phenyl]-1-(2,2,2-trifluoroethylsulfonyl)-2H-pyridin-1-ium-5-yl]methanamine?
[1-[4-(5-methyl-2-propan-2-ylphenoxy)phenyl]-1-(2,2,2-trifluoroethylsulfonyl)-2H-pyridin-1-ium-5-yl]methanamine has a molecular weight of 481.56 g/mol, XLogP of 5.52, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[4-(5-methyl-2-propan-2-ylphenoxy)phenyl]-1-(2,2,2-trifluoroethylsulfonyl)-2H-pyridin-1-ium-5-yl]methanamine is sourced from PubChem (CID 22663540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).