4-[4-[3-[2-(5-ethoxy-3-pyridinyl)phenyl]propanoyl]piperazin-1-yl]-N-(3,3,3-trifluoropropylsulfonyl)benzamide

C30H33F3N4O5S — CID 169271140

IUPAC4-[4-[3-[2-(5-ethoxy-3-pyridinyl)phenyl]propanoyl]piperazin-1-yl]-N-(3,3,3-trifluoropropylsulfonyl)benzamide
SMILESCCOc1cncc(-c2ccccc2CCC(=O)N2CCN(c3ccc(C(=O)NS(=O)(=O)CCC(F)(F)F)cc3)CC2)c1
InChIInChI=1S/C30H33F3N4O5S/c1-2-42-26-19-24(20-34-21-26)27-6-4-3-5-22(27)9-12-28(38)37-16-14-36(15-17-37)25-10-7-23(8-11-25)29(39)35-43(40,41)18-13-30(31,32)33/h3-8,10-11,19-21H,2,9,12-18H2,1H3,(H,35,39)
InChIKeyBTRYQBIWIOJNJE-UHFFFAOYSA-N
MW618.68 g/mol
LogP4.44
Rot. Bonds11

About 4-[4-[3-[2-(5-ethoxy-3-pyridinyl)phenyl]propanoyl]piperazin-1-yl]-N-(3,3,3-trifluoropropylsulfonyl)benzamide

4-[4-[3-[2-(5-ethoxy-3-pyridinyl)phenyl]propanoyl]piperazin-1-yl]-N-(3,3,3-trifluoropropylsulfonyl)benzamide (PubChem CID 169271140) has the molecular formula C30H33F3N4O5S and a molecular weight of 618.68 g/mol. Its IUPAC name is 4-[4-[3-[2-(5-ethoxy-3-pyridinyl)phenyl]propanoyl]piperazin-1-yl]-N-(3,3,3-trifluoropropylsulfonyl)benzamide.

Molecular Properties

Compound Name4-[4-[3-[2-(5-ethoxy-3-pyridinyl)phenyl]propanoyl]piperazin-1-yl]-N-(3,3,3-trifluoropropylsulfonyl)benzamide
PubChem CID169271140
Molecular FormulaC30H33F3N4O5S
Molecular Weight618.68 g/mol
Exact Mass618.21
IUPAC Name4-[4-[3-[2-(5-ethoxy-3-pyridinyl)phenyl]propanoyl]piperazin-1-yl]-N-(3,3,3-trifluoropropylsulfonyl)benzamide
SMILESCCOc1cncc(-c2ccccc2CCC(=O)N2CCN(c3ccc(C(=O)NS(=O)(=O)CCC(F)(F)F)cc3)CC2)c1
InChIInChI=1S/C30H33F3N4O5S/c1-2-42-26-19-24(20-34-21-26)27-6-4-3-5-22(27)9-12-28(38)37-16-14-36(15-17-37)25-10-7-23(8-11-25)29(39)35-43(40,41)18-13-30(31,32)33/h3-8,10-11,19-21H,2,9,12-18H2,1H3,(H,35,39)
InChIKeyBTRYQBIWIOJNJE-UHFFFAOYSA-N
XLogP4.44
TPSA108.91 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500618.68
LogP ≤ 54.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 4-[4-[3-[2-(5-ethoxy-3-pyridinyl)phenyl]propanoyl]piperazin-1-yl]-N-(3,3,3-trifluoropropylsulfonyl)benzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-[4-[3-[2-(5-ethoxy-3-pyridinyl)phenyl]propanoyl]piperazin-1-yl]-N-(3,3,3-trifluoropropylsulfonyl)benzamide?
The IUPAC name of 4-[4-[3-[2-(5-ethoxy-3-pyridinyl)phenyl]propanoyl]piperazin-1-yl]-N-(3,3,3-trifluoropropylsulfonyl)benzamide (CID 169271140) is 4-[4-[3-[2-(5-ethoxy-3-pyridinyl)phenyl]propanoyl]piperazin-1-yl]-N-(3,3,3-trifluoropropylsulfonyl)benzamide.
What is the SMILES notation for 4-[4-[3-[2-(5-ethoxy-3-pyridinyl)phenyl]propanoyl]piperazin-1-yl]-N-(3,3,3-trifluoropropylsulfonyl)benzamide?
The canonical SMILES for 4-[4-[3-[2-(5-ethoxy-3-pyridinyl)phenyl]propanoyl]piperazin-1-yl]-N-(3,3,3-trifluoropropylsulfonyl)benzamide is CCOc1cncc(-c2ccccc2CCC(=O)N2CCN(c3ccc(C(=O)NS(=O)(=O)CCC(F)(F)F)cc3)CC2)c1.
What is the InChIKey of 4-[4-[3-[2-(5-ethoxy-3-pyridinyl)phenyl]propanoyl]piperazin-1-yl]-N-(3,3,3-trifluoropropylsulfonyl)benzamide?
The InChIKey is BTRYQBIWIOJNJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H33F3N4O5S/c1-2-42-26-19-24(20-34-21-26)27-6-4-3-5-22(27)9-12-28(38)37-16-14-36(15-17-37)25-10-7-23(8-11-25)29(39)35-43(40,41)18-13-30(31,32)33/h3-8,10-11,19-21H,2,9,12-18H2,1H3,(H,35,39).
What are the key properties of 4-[4-[3-[2-(5-ethoxy-3-pyridinyl)phenyl]propanoyl]piperazin-1-yl]-N-(3,3,3-trifluoropropylsulfonyl)benzamide?
4-[4-[3-[2-(5-ethoxy-3-pyridinyl)phenyl]propanoyl]piperazin-1-yl]-N-(3,3,3-trifluoropropylsulfonyl)benzamide has a molecular weight of 618.68 g/mol, XLogP of 4.44, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[3-[2-(5-ethoxy-3-pyridinyl)phenyl]propanoyl]piperazin-1-yl]-N-(3,3,3-trifluoropropylsulfonyl)benzamide is sourced from PubChem (CID 169271140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).