4-[4-[[4-(5-ethoxy-3-pyridinyl)-3-fluorophenyl]methyl]piperazin-1-yl]-N-methylsulfonylbenzamide

C26H29FN4O4S — CID 169271073

IUPAC4-[4-[[4-(5-ethoxy-3-pyridinyl)-3-fluorophenyl]methyl]piperazin-1-yl]-N-methylsulfonylbenzamide
SMILESCCOc1cncc(-c2ccc(CN3CCN(c4ccc(C(=O)NS(C)(=O)=O)cc4)CC3)cc2F)c1
InChIInChI=1S/C26H29FN4O4S/c1-3-35-23-15-21(16-28-17-23)24-9-4-19(14-25(24)27)18-30-10-12-31(13-11-30)22-7-5-20(6-8-22)26(32)29-36(2,33)34/h4-9,14-17H,3,10-13,18H2,1-2H3,(H,29,32)
InChIKeyCAVVMYMMLOXAJQ-UHFFFAOYSA-N
MW512.61 g/mol
LogP3.30
Rot. Bonds8

About 4-[4-[[4-(5-ethoxy-3-pyridinyl)-3-fluorophenyl]methyl]piperazin-1-yl]-N-methylsulfonylbenzamide

4-[4-[[4-(5-ethoxy-3-pyridinyl)-3-fluorophenyl]methyl]piperazin-1-yl]-N-methylsulfonylbenzamide (PubChem CID 169271073) has the molecular formula C26H29FN4O4S and a molecular weight of 512.61 g/mol. Its IUPAC name is 4-[4-[[4-(5-ethoxy-3-pyridinyl)-3-fluorophenyl]methyl]piperazin-1-yl]-N-methylsulfonylbenzamide.

Molecular Properties

Compound Name4-[4-[[4-(5-ethoxy-3-pyridinyl)-3-fluorophenyl]methyl]piperazin-1-yl]-N-methylsulfonylbenzamide
PubChem CID169271073
Molecular FormulaC26H29FN4O4S
Molecular Weight512.61 g/mol
Exact Mass512.19
IUPAC Name4-[4-[[4-(5-ethoxy-3-pyridinyl)-3-fluorophenyl]methyl]piperazin-1-yl]-N-methylsulfonylbenzamide
SMILESCCOc1cncc(-c2ccc(CN3CCN(c4ccc(C(=O)NS(C)(=O)=O)cc4)CC3)cc2F)c1
InChIInChI=1S/C26H29FN4O4S/c1-3-35-23-15-21(16-28-17-23)24-9-4-19(14-25(24)27)18-30-10-12-31(13-11-30)22-7-5-20(6-8-22)26(32)29-36(2,33)34/h4-9,14-17H,3,10-13,18H2,1-2H3,(H,29,32)
InChIKeyCAVVMYMMLOXAJQ-UHFFFAOYSA-N
XLogP3.30
TPSA91.84 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500512.61
LogP ≤ 53.30
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-fluorophenyl]methyl]piperazin-1-yl]-N-methylsulfonylbenzamide?
The IUPAC name of 4-[4-[[4-(5-ethoxy-3-pyridinyl)-3-fluorophenyl]methyl]piperazin-1-yl]-N-methylsulfonylbenzamide (CID 169271073) is 4-[4-[[4-(5-ethoxy-3-pyridinyl)-3-fluorophenyl]methyl]piperazin-1-yl]-N-methylsulfonylbenzamide.
What is the SMILES notation for 4-[4-[[4-(5-ethoxy-3-pyridinyl)-3-fluorophenyl]methyl]piperazin-1-yl]-N-methylsulfonylbenzamide?
The canonical SMILES for 4-[4-[[4-(5-ethoxy-3-pyridinyl)-3-fluorophenyl]methyl]piperazin-1-yl]-N-methylsulfonylbenzamide is CCOc1cncc(-c2ccc(CN3CCN(c4ccc(C(=O)NS(C)(=O)=O)cc4)CC3)cc2F)c1.
What is the InChIKey of 4-[4-[[4-(5-ethoxy-3-pyridinyl)-3-fluorophenyl]methyl]piperazin-1-yl]-N-methylsulfonylbenzamide?
The InChIKey is CAVVMYMMLOXAJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29FN4O4S/c1-3-35-23-15-21(16-28-17-23)24-9-4-19(14-25(24)27)18-30-10-12-31(13-11-30)22-7-5-20(6-8-22)26(32)29-36(2,33)34/h4-9,14-17H,3,10-13,18H2,1-2H3,(H,29,32).
What are the key properties of 4-[4-[[4-(5-ethoxy-3-pyridinyl)-3-fluorophenyl]methyl]piperazin-1-yl]-N-methylsulfonylbenzamide?
4-[4-[[4-(5-ethoxy-3-pyridinyl)-3-fluorophenyl]methyl]piperazin-1-yl]-N-methylsulfonylbenzamide has a molecular weight of 512.61 g/mol, XLogP of 3.30, 8 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-fluorophenyl]methyl]piperazin-1-yl]-N-methylsulfonylbenzamide is sourced from PubChem (CID 169271073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).