2-[2-[4-[2-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-1-phenylethyl]piperazin-1-yl]ethoxy]-N-methylsulfonylacetamide

C26H31F6N3O5S — CID 10232625

IUPAC2-[2-[4-[2-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-1-phenylethyl]piperazin-1-yl]ethoxy]-N-methylsulfonylacetamide
SMILESCS(=O)(=O)NC(=O)COCCN1CCN(C(COCc2cc(C(F)(F)F)cc(C(F)(F)F)c2)c2ccccc2)CC1
InChIInChI=1S/C26H31F6N3O5S/c1-41(37,38)33-24(36)18-39-12-11-34-7-9-35(10-8-34)23(20-5-3-2-4-6-20)17-40-16-19-13-21(25(27,28)29)15-22(14-19)26(30,31)32/h2-6,13-15,23H,7-12,16-18H2,1H3,(H,33,36)
InChIKeyOYNRDVKXJKNNMF-UHFFFAOYSA-N
MW611.61 g/mol
LogP3.69
Rot. Bonds12

About 2-[2-[4-[2-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-1-phenylethyl]piperazin-1-yl]ethoxy]-N-methylsulfonylacetamide

2-[2-[4-[2-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-1-phenylethyl]piperazin-1-yl]ethoxy]-N-methylsulfonylacetamide (PubChem CID 10232625) has the molecular formula C26H31F6N3O5S and a molecular weight of 611.61 g/mol. Its IUPAC name is 2-[2-[4-[2-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-1-phenylethyl]piperazin-1-yl]ethoxy]-N-methylsulfonylacetamide.

Molecular Properties

Compound Name2-[2-[4-[2-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-1-phenylethyl]piperazin-1-yl]ethoxy]-N-methylsulfonylacetamide
PubChem CID10232625
Molecular FormulaC26H31F6N3O5S
Molecular Weight611.61 g/mol
Exact Mass611.19
IUPAC Name2-[2-[4-[2-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-1-phenylethyl]piperazin-1-yl]ethoxy]-N-methylsulfonylacetamide
SMILESCS(=O)(=O)NC(=O)COCCN1CCN(C(COCc2cc(C(F)(F)F)cc(C(F)(F)F)c2)c2ccccc2)CC1
InChIInChI=1S/C26H31F6N3O5S/c1-41(37,38)33-24(36)18-39-12-11-34-7-9-35(10-8-34)23(20-5-3-2-4-6-20)17-40-16-19-13-21(25(27,28)29)15-22(14-19)26(30,31)32/h2-6,13-15,23H,7-12,16-18H2,1H3,(H,33,36)
InChIKeyOYNRDVKXJKNNMF-UHFFFAOYSA-N
XLogP3.69
TPSA88.18 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500611.61
LogP ≤ 53.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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 2-[2-[4-[2-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-1-phenylethyl]piperazin-1-yl]ethoxy]-N-methylsulfonylacetamide?
The IUPAC name of 2-[2-[4-[2-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-1-phenylethyl]piperazin-1-yl]ethoxy]-N-methylsulfonylacetamide (CID 10232625) is 2-[2-[4-[2-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-1-phenylethyl]piperazin-1-yl]ethoxy]-N-methylsulfonylacetamide.
What is the SMILES notation for 2-[2-[4-[2-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-1-phenylethyl]piperazin-1-yl]ethoxy]-N-methylsulfonylacetamide?
The canonical SMILES for 2-[2-[4-[2-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-1-phenylethyl]piperazin-1-yl]ethoxy]-N-methylsulfonylacetamide is CS(=O)(=O)NC(=O)COCCN1CCN(C(COCc2cc(C(F)(F)F)cc(C(F)(F)F)c2)c2ccccc2)CC1.
What is the InChIKey of 2-[2-[4-[2-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-1-phenylethyl]piperazin-1-yl]ethoxy]-N-methylsulfonylacetamide?
The InChIKey is OYNRDVKXJKNNMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31F6N3O5S/c1-41(37,38)33-24(36)18-39-12-11-34-7-9-35(10-8-34)23(20-5-3-2-4-6-20)17-40-16-19-13-21(25(27,28)29)15-22(14-19)26(30,31)32/h2-6,13-15,23H,7-12,16-18H2,1H3,(H,33,36).
What are the key properties of 2-[2-[4-[2-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-1-phenylethyl]piperazin-1-yl]ethoxy]-N-methylsulfonylacetamide?
2-[2-[4-[2-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-1-phenylethyl]piperazin-1-yl]ethoxy]-N-methylsulfonylacetamide has a molecular weight of 611.61 g/mol, XLogP of 3.69, 12 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[4-[2-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-1-phenylethyl]piperazin-1-yl]ethoxy]-N-methylsulfonylacetamide is sourced from PubChem (CID 10232625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).