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

C27H29F3N4O5S — CID 169271003

IUPAC4-[4-[[3-(5-ethoxy-3-pyridinyl)-5-(trifluoromethoxy)phenyl]methyl]piperazin-1-yl]-N-methylsulfonylbenzamide
SMILESCCOc1cncc(-c2cc(CN3CCN(c4ccc(C(=O)NS(C)(=O)=O)cc4)CC3)cc(OC(F)(F)F)c2)c1
InChIInChI=1S/C27H29F3N4O5S/c1-3-38-25-15-22(16-31-17-25)21-12-19(13-24(14-21)39-27(28,29)30)18-33-8-10-34(11-9-33)23-6-4-20(5-7-23)26(35)32-40(2,36)37/h4-7,12-17H,3,8-11,18H2,1-2H3,(H,32,35)
InChIKeyXYOBASNCFHBCCF-UHFFFAOYSA-N
MW578.61 g/mol
LogP4.06
Rot. Bonds9

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

4-[4-[[3-(5-ethoxy-3-pyridinyl)-5-(trifluoromethoxy)phenyl]methyl]piperazin-1-yl]-N-methylsulfonylbenzamide (PubChem CID 169271003) has the molecular formula C27H29F3N4O5S and a molecular weight of 578.61 g/mol. Its IUPAC name is 4-[4-[[3-(5-ethoxy-3-pyridinyl)-5-(trifluoromethoxy)phenyl]methyl]piperazin-1-yl]-N-methylsulfonylbenzamide.

Molecular Properties

Compound Name4-[4-[[3-(5-ethoxy-3-pyridinyl)-5-(trifluoromethoxy)phenyl]methyl]piperazin-1-yl]-N-methylsulfonylbenzamide
PubChem CID169271003
Molecular FormulaC27H29F3N4O5S
Molecular Weight578.61 g/mol
Exact Mass578.18
IUPAC Name4-[4-[[3-(5-ethoxy-3-pyridinyl)-5-(trifluoromethoxy)phenyl]methyl]piperazin-1-yl]-N-methylsulfonylbenzamide
SMILESCCOc1cncc(-c2cc(CN3CCN(c4ccc(C(=O)NS(C)(=O)=O)cc4)CC3)cc(OC(F)(F)F)c2)c1
InChIInChI=1S/C27H29F3N4O5S/c1-3-38-25-15-22(16-31-17-25)21-12-19(13-24(14-21)39-27(28,29)30)18-33-8-10-34(11-9-33)23-6-4-20(5-7-23)26(35)32-40(2,36)37/h4-7,12-17H,3,8-11,18H2,1-2H3,(H,32,35)
InChIKeyXYOBASNCFHBCCF-UHFFFAOYSA-N
XLogP4.06
TPSA101.07 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500578.61
LogP ≤ 54.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[[3-(5-ethoxy-3-pyridinyl)-5-(trifluoromethoxy)phenyl]methyl]piperazin-1-yl]-N-methylsulfonylbenzamide?
The IUPAC name of 4-[4-[[3-(5-ethoxy-3-pyridinyl)-5-(trifluoromethoxy)phenyl]methyl]piperazin-1-yl]-N-methylsulfonylbenzamide (CID 169271003) is 4-[4-[[3-(5-ethoxy-3-pyridinyl)-5-(trifluoromethoxy)phenyl]methyl]piperazin-1-yl]-N-methylsulfonylbenzamide.
What is the SMILES notation for 4-[4-[[3-(5-ethoxy-3-pyridinyl)-5-(trifluoromethoxy)phenyl]methyl]piperazin-1-yl]-N-methylsulfonylbenzamide?
The canonical SMILES for 4-[4-[[3-(5-ethoxy-3-pyridinyl)-5-(trifluoromethoxy)phenyl]methyl]piperazin-1-yl]-N-methylsulfonylbenzamide is CCOc1cncc(-c2cc(CN3CCN(c4ccc(C(=O)NS(C)(=O)=O)cc4)CC3)cc(OC(F)(F)F)c2)c1.
What is the InChIKey of 4-[4-[[3-(5-ethoxy-3-pyridinyl)-5-(trifluoromethoxy)phenyl]methyl]piperazin-1-yl]-N-methylsulfonylbenzamide?
The InChIKey is XYOBASNCFHBCCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29F3N4O5S/c1-3-38-25-15-22(16-31-17-25)21-12-19(13-24(14-21)39-27(28,29)30)18-33-8-10-34(11-9-33)23-6-4-20(5-7-23)26(35)32-40(2,36)37/h4-7,12-17H,3,8-11,18H2,1-2H3,(H,32,35).
What are the key properties of 4-[4-[[3-(5-ethoxy-3-pyridinyl)-5-(trifluoromethoxy)phenyl]methyl]piperazin-1-yl]-N-methylsulfonylbenzamide?
4-[4-[[3-(5-ethoxy-3-pyridinyl)-5-(trifluoromethoxy)phenyl]methyl]piperazin-1-yl]-N-methylsulfonylbenzamide has a molecular weight of 578.61 g/mol, XLogP of 4.06, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[[3-(5-ethoxy-3-pyridinyl)-5-(trifluoromethoxy)phenyl]methyl]piperazin-1-yl]-N-methylsulfonylbenzamide is sourced from PubChem (CID 169271003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).