4-[4-[[4-(5-ethoxy-3-pyridinyl)-3-methylphenyl]methyl]piperazin-1-yl]-N-(3,3,3-trifluoropropylsulfonyl)benzamide

C29H33F3N4O4S — CID 169270923

IUPAC4-[4-[[4-(5-ethoxy-3-pyridinyl)-3-methylphenyl]methyl]piperazin-1-yl]-N-(3,3,3-trifluoropropylsulfonyl)benzamide
SMILESCCOc1cncc(-c2ccc(CN3CCN(c4ccc(C(=O)NS(=O)(=O)CCC(F)(F)F)cc4)CC3)cc2C)c1
InChIInChI=1S/C29H33F3N4O4S/c1-3-40-26-17-24(18-33-19-26)27-9-4-22(16-21(27)2)20-35-11-13-36(14-12-35)25-7-5-23(6-8-25)28(37)34-41(38,39)15-10-29(30,31)32/h4-9,16-19H,3,10-15,20H2,1-2H3,(H,34,37)
InChIKeyFIAFYFUOFHLMBM-UHFFFAOYSA-N
MW590.67 g/mol
LogP4.79
Rot. Bonds10

About 4-[4-[[4-(5-ethoxy-3-pyridinyl)-3-methylphenyl]methyl]piperazin-1-yl]-N-(3,3,3-trifluoropropylsulfonyl)benzamide

4-[4-[[4-(5-ethoxy-3-pyridinyl)-3-methylphenyl]methyl]piperazin-1-yl]-N-(3,3,3-trifluoropropylsulfonyl)benzamide (PubChem CID 169270923) has the molecular formula C29H33F3N4O4S and a molecular weight of 590.67 g/mol. Its IUPAC name is 4-[4-[[4-(5-ethoxy-3-pyridinyl)-3-methylphenyl]methyl]piperazin-1-yl]-N-(3,3,3-trifluoropropylsulfonyl)benzamide.

Molecular Properties

Compound Name4-[4-[[4-(5-ethoxy-3-pyridinyl)-3-methylphenyl]methyl]piperazin-1-yl]-N-(3,3,3-trifluoropropylsulfonyl)benzamide
PubChem CID169270923
Molecular FormulaC29H33F3N4O4S
Molecular Weight590.67 g/mol
Exact Mass590.22
IUPAC Name4-[4-[[4-(5-ethoxy-3-pyridinyl)-3-methylphenyl]methyl]piperazin-1-yl]-N-(3,3,3-trifluoropropylsulfonyl)benzamide
SMILESCCOc1cncc(-c2ccc(CN3CCN(c4ccc(C(=O)NS(=O)(=O)CCC(F)(F)F)cc4)CC3)cc2C)c1
InChIInChI=1S/C29H33F3N4O4S/c1-3-40-26-17-24(18-33-19-26)27-9-4-22(16-21(27)2)20-35-11-13-36(14-12-35)25-7-5-23(6-8-25)28(37)34-41(38,39)15-10-29(30,31)32/h4-9,16-19H,3,10-15,20H2,1-2H3,(H,34,37)
InChIKeyFIAFYFUOFHLMBM-UHFFFAOYSA-N
XLogP4.79
TPSA91.84 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500590.67
LogP ≤ 54.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[[4-(5-ethoxy-3-pyridinyl)-3-methylphenyl]methyl]piperazin-1-yl]-N-(3,3,3-trifluoropropylsulfonyl)benzamide?
The IUPAC name of 4-[4-[[4-(5-ethoxy-3-pyridinyl)-3-methylphenyl]methyl]piperazin-1-yl]-N-(3,3,3-trifluoropropylsulfonyl)benzamide (CID 169270923) is 4-[4-[[4-(5-ethoxy-3-pyridinyl)-3-methylphenyl]methyl]piperazin-1-yl]-N-(3,3,3-trifluoropropylsulfonyl)benzamide.
What is the SMILES notation for 4-[4-[[4-(5-ethoxy-3-pyridinyl)-3-methylphenyl]methyl]piperazin-1-yl]-N-(3,3,3-trifluoropropylsulfonyl)benzamide?
The canonical SMILES for 4-[4-[[4-(5-ethoxy-3-pyridinyl)-3-methylphenyl]methyl]piperazin-1-yl]-N-(3,3,3-trifluoropropylsulfonyl)benzamide is CCOc1cncc(-c2ccc(CN3CCN(c4ccc(C(=O)NS(=O)(=O)CCC(F)(F)F)cc4)CC3)cc2C)c1.
What is the InChIKey of 4-[4-[[4-(5-ethoxy-3-pyridinyl)-3-methylphenyl]methyl]piperazin-1-yl]-N-(3,3,3-trifluoropropylsulfonyl)benzamide?
The InChIKey is FIAFYFUOFHLMBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33F3N4O4S/c1-3-40-26-17-24(18-33-19-26)27-9-4-22(16-21(27)2)20-35-11-13-36(14-12-35)25-7-5-23(6-8-25)28(37)34-41(38,39)15-10-29(30,31)32/h4-9,16-19H,3,10-15,20H2,1-2H3,(H,34,37).
What are the key properties of 4-[4-[[4-(5-ethoxy-3-pyridinyl)-3-methylphenyl]methyl]piperazin-1-yl]-N-(3,3,3-trifluoropropylsulfonyl)benzamide?
4-[4-[[4-(5-ethoxy-3-pyridinyl)-3-methylphenyl]methyl]piperazin-1-yl]-N-(3,3,3-trifluoropropylsulfonyl)benzamide has a molecular weight of 590.67 g/mol, XLogP of 4.79, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[[4-(5-ethoxy-3-pyridinyl)-3-methylphenyl]methyl]piperazin-1-yl]-N-(3,3,3-trifluoropropylsulfonyl)benzamide is sourced from PubChem (CID 169270923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).