1-[2-butoxy-6-(4-fluorophenyl)-5-(4-methylsulfonylphenyl)-3-pyridinyl]-N,N-dimethylmethanamine

C25H29FN2O3S — CID 54320050

IUPAC1-[2-butoxy-6-(4-fluorophenyl)-5-(4-methylsulfonylphenyl)-3-pyridinyl]-N,N-dimethylmethanamine
SMILESCCCCOc1nc(-c2ccc(F)cc2)c(-c2ccc(S(C)(=O)=O)cc2)cc1CN(C)C
InChIInChI=1S/C25H29FN2O3S/c1-5-6-15-31-25-20(17-28(2)3)16-23(18-9-13-22(14-10-18)32(4,29)30)24(27-25)19-7-11-21(26)12-8-19/h7-14,16H,5-6,15,17H2,1-4H3
InChIKeySQZNEMIAPMMMPB-UHFFFAOYSA-N
MW456.58 g/mol
LogP5.20
Rot. Bonds9

About 1-[2-butoxy-6-(4-fluorophenyl)-5-(4-methylsulfonylphenyl)-3-pyridinyl]-N,N-dimethylmethanamine

1-[2-butoxy-6-(4-fluorophenyl)-5-(4-methylsulfonylphenyl)-3-pyridinyl]-N,N-dimethylmethanamine (PubChem CID 54320050) has the molecular formula C25H29FN2O3S and a molecular weight of 456.58 g/mol. Its IUPAC name is 1-[2-butoxy-6-(4-fluorophenyl)-5-(4-methylsulfonylphenyl)-3-pyridinyl]-N,N-dimethylmethanamine.

Molecular Properties

Compound Name1-[2-butoxy-6-(4-fluorophenyl)-5-(4-methylsulfonylphenyl)-3-pyridinyl]-N,N-dimethylmethanamine
PubChem CID54320050
Molecular FormulaC25H29FN2O3S
Molecular Weight456.58 g/mol
Exact Mass456.19
IUPAC Name1-[2-butoxy-6-(4-fluorophenyl)-5-(4-methylsulfonylphenyl)-3-pyridinyl]-N,N-dimethylmethanamine
SMILESCCCCOc1nc(-c2ccc(F)cc2)c(-c2ccc(S(C)(=O)=O)cc2)cc1CN(C)C
InChIInChI=1S/C25H29FN2O3S/c1-5-6-15-31-25-20(17-28(2)3)16-23(18-9-13-22(14-10-18)32(4,29)30)24(27-25)19-7-11-21(26)12-8-19/h7-14,16H,5-6,15,17H2,1-4H3
InChIKeySQZNEMIAPMMMPB-UHFFFAOYSA-N
XLogP5.20
TPSA59.50 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.58
LogP ≤ 55.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[2-butoxy-6-(4-fluorophenyl)-5-(4-methylsulfonylphenyl)-3-pyridinyl]-N,N-dimethylmethanamine?
The IUPAC name of 1-[2-butoxy-6-(4-fluorophenyl)-5-(4-methylsulfonylphenyl)-3-pyridinyl]-N,N-dimethylmethanamine (CID 54320050) is 1-[2-butoxy-6-(4-fluorophenyl)-5-(4-methylsulfonylphenyl)-3-pyridinyl]-N,N-dimethylmethanamine.
What is the SMILES notation for 1-[2-butoxy-6-(4-fluorophenyl)-5-(4-methylsulfonylphenyl)-3-pyridinyl]-N,N-dimethylmethanamine?
The canonical SMILES for 1-[2-butoxy-6-(4-fluorophenyl)-5-(4-methylsulfonylphenyl)-3-pyridinyl]-N,N-dimethylmethanamine is CCCCOc1nc(-c2ccc(F)cc2)c(-c2ccc(S(C)(=O)=O)cc2)cc1CN(C)C.
What is the InChIKey of 1-[2-butoxy-6-(4-fluorophenyl)-5-(4-methylsulfonylphenyl)-3-pyridinyl]-N,N-dimethylmethanamine?
The InChIKey is SQZNEMIAPMMMPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29FN2O3S/c1-5-6-15-31-25-20(17-28(2)3)16-23(18-9-13-22(14-10-18)32(4,29)30)24(27-25)19-7-11-21(26)12-8-19/h7-14,16H,5-6,15,17H2,1-4H3.
What are the key properties of 1-[2-butoxy-6-(4-fluorophenyl)-5-(4-methylsulfonylphenyl)-3-pyridinyl]-N,N-dimethylmethanamine?
1-[2-butoxy-6-(4-fluorophenyl)-5-(4-methylsulfonylphenyl)-3-pyridinyl]-N,N-dimethylmethanamine has a molecular weight of 456.58 g/mol, XLogP of 5.20, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-butoxy-6-(4-fluorophenyl)-5-(4-methylsulfonylphenyl)-3-pyridinyl]-N,N-dimethylmethanamine is sourced from PubChem (CID 54320050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).