5-[[4-(2-phenoxyacetyl)piperazin-1-yl]methyl]-N-[[2-(trifluoromethyl)phenyl]methyl]thiophene-2-carboxamide

C26H26F3N3O3S — CID 118112570

IUPAC5-[[4-(2-phenoxyacetyl)piperazin-1-yl]methyl]-N-[[2-(trifluoromethyl)phenyl]methyl]thiophene-2-carboxamide
SMILESO=C(NCc1ccccc1C(F)(F)F)c1ccc(CN2CCN(C(=O)COc3ccccc3)CC2)s1
InChIInChI=1S/C26H26F3N3O3S/c27-26(28,29)22-9-5-4-6-19(22)16-30-25(34)23-11-10-21(36-23)17-31-12-14-32(15-13-31)24(33)18-35-20-7-2-1-3-8-20/h1-11H,12-18H2,(H,30,34)
InChIKeyNCPBKZUEWKSUIR-UHFFFAOYSA-N
MW517.57 g/mol
LogP4.42
Rot. Bonds8

About 5-[[4-(2-phenoxyacetyl)piperazin-1-yl]methyl]-N-[[2-(trifluoromethyl)phenyl]methyl]thiophene-2-carboxamide

5-[[4-(2-phenoxyacetyl)piperazin-1-yl]methyl]-N-[[2-(trifluoromethyl)phenyl]methyl]thiophene-2-carboxamide (PubChem CID 118112570) has the molecular formula C26H26F3N3O3S and a molecular weight of 517.57 g/mol. Its IUPAC name is 5-[[4-(2-phenoxyacetyl)piperazin-1-yl]methyl]-N-[[2-(trifluoromethyl)phenyl]methyl]thiophene-2-carboxamide.

Molecular Properties

Compound Name5-[[4-(2-phenoxyacetyl)piperazin-1-yl]methyl]-N-[[2-(trifluoromethyl)phenyl]methyl]thiophene-2-carboxamide
PubChem CID118112570
Molecular FormulaC26H26F3N3O3S
Molecular Weight517.57 g/mol
Exact Mass517.16
IUPAC Name5-[[4-(2-phenoxyacetyl)piperazin-1-yl]methyl]-N-[[2-(trifluoromethyl)phenyl]methyl]thiophene-2-carboxamide
SMILESO=C(NCc1ccccc1C(F)(F)F)c1ccc(CN2CCN(C(=O)COc3ccccc3)CC2)s1
InChIInChI=1S/C26H26F3N3O3S/c27-26(28,29)22-9-5-4-6-19(22)16-30-25(34)23-11-10-21(36-23)17-31-12-14-32(15-13-31)24(33)18-35-20-7-2-1-3-8-20/h1-11H,12-18H2,(H,30,34)
InChIKeyNCPBKZUEWKSUIR-UHFFFAOYSA-N
XLogP4.42
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500517.57
LogP ≤ 54.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-[[4-(2-phenoxyacetyl)piperazin-1-yl]methyl]-N-[[2-(trifluoromethyl)phenyl]methyl]thiophene-2-carboxamide?
The IUPAC name of 5-[[4-(2-phenoxyacetyl)piperazin-1-yl]methyl]-N-[[2-(trifluoromethyl)phenyl]methyl]thiophene-2-carboxamide (CID 118112570) is 5-[[4-(2-phenoxyacetyl)piperazin-1-yl]methyl]-N-[[2-(trifluoromethyl)phenyl]methyl]thiophene-2-carboxamide.
What is the SMILES notation for 5-[[4-(2-phenoxyacetyl)piperazin-1-yl]methyl]-N-[[2-(trifluoromethyl)phenyl]methyl]thiophene-2-carboxamide?
The canonical SMILES for 5-[[4-(2-phenoxyacetyl)piperazin-1-yl]methyl]-N-[[2-(trifluoromethyl)phenyl]methyl]thiophene-2-carboxamide is O=C(NCc1ccccc1C(F)(F)F)c1ccc(CN2CCN(C(=O)COc3ccccc3)CC2)s1.
What is the InChIKey of 5-[[4-(2-phenoxyacetyl)piperazin-1-yl]methyl]-N-[[2-(trifluoromethyl)phenyl]methyl]thiophene-2-carboxamide?
The InChIKey is NCPBKZUEWKSUIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26F3N3O3S/c27-26(28,29)22-9-5-4-6-19(22)16-30-25(34)23-11-10-21(36-23)17-31-12-14-32(15-13-31)24(33)18-35-20-7-2-1-3-8-20/h1-11H,12-18H2,(H,30,34).
What are the key properties of 5-[[4-(2-phenoxyacetyl)piperazin-1-yl]methyl]-N-[[2-(trifluoromethyl)phenyl]methyl]thiophene-2-carboxamide?
5-[[4-(2-phenoxyacetyl)piperazin-1-yl]methyl]-N-[[2-(trifluoromethyl)phenyl]methyl]thiophene-2-carboxamide has a molecular weight of 517.57 g/mol, XLogP of 4.42, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[4-(2-phenoxyacetyl)piperazin-1-yl]methyl]-N-[[2-(trifluoromethyl)phenyl]methyl]thiophene-2-carboxamide is sourced from PubChem (CID 118112570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).