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

C21H24F3N3O4S — CID 118112675

IUPAC5-[[4-(2-hydroxypropanoyl)piperazin-1-yl]methyl]-N-[[2-(trifluoromethoxy)phenyl]methyl]thiophene-2-carboxamide
SMILESCC(O)C(=O)N1CCN(Cc2ccc(C(=O)NCc3ccccc3OC(F)(F)F)s2)CC1
InChIInChI=1S/C21H24F3N3O4S/c1-14(28)20(30)27-10-8-26(9-11-27)13-16-6-7-18(32-16)19(29)25-12-15-4-2-3-5-17(15)31-21(22,23)24/h2-7,14,28H,8-13H2,1H3,(H,25,29)
InChIKeyWTZVCWXUTMDUFG-UHFFFAOYSA-N
MW471.50 g/mol
LogP2.60
Rot. Bonds7

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

5-[[4-(2-hydroxypropanoyl)piperazin-1-yl]methyl]-N-[[2-(trifluoromethoxy)phenyl]methyl]thiophene-2-carboxamide (PubChem CID 118112675) has the molecular formula C21H24F3N3O4S and a molecular weight of 471.50 g/mol. Its IUPAC name is 5-[[4-(2-hydroxypropanoyl)piperazin-1-yl]methyl]-N-[[2-(trifluoromethoxy)phenyl]methyl]thiophene-2-carboxamide.

Molecular Properties

Compound Name5-[[4-(2-hydroxypropanoyl)piperazin-1-yl]methyl]-N-[[2-(trifluoromethoxy)phenyl]methyl]thiophene-2-carboxamide
PubChem CID118112675
Molecular FormulaC21H24F3N3O4S
Molecular Weight471.50 g/mol
Exact Mass471.14
IUPAC Name5-[[4-(2-hydroxypropanoyl)piperazin-1-yl]methyl]-N-[[2-(trifluoromethoxy)phenyl]methyl]thiophene-2-carboxamide
SMILESCC(O)C(=O)N1CCN(Cc2ccc(C(=O)NCc3ccccc3OC(F)(F)F)s2)CC1
InChIInChI=1S/C21H24F3N3O4S/c1-14(28)20(30)27-10-8-26(9-11-27)13-16-6-7-18(32-16)19(29)25-12-15-4-2-3-5-17(15)31-21(22,23)24/h2-7,14,28H,8-13H2,1H3,(H,25,29)
InChIKeyWTZVCWXUTMDUFG-UHFFFAOYSA-N
XLogP2.60
TPSA82.11 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.50
LogP ≤ 52.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-[[4-(2-hydroxypropanoyl)piperazin-1-yl]methyl]-N-[[2-(trifluoromethoxy)phenyl]methyl]thiophene-2-carboxamide?
The IUPAC name of 5-[[4-(2-hydroxypropanoyl)piperazin-1-yl]methyl]-N-[[2-(trifluoromethoxy)phenyl]methyl]thiophene-2-carboxamide (CID 118112675) is 5-[[4-(2-hydroxypropanoyl)piperazin-1-yl]methyl]-N-[[2-(trifluoromethoxy)phenyl]methyl]thiophene-2-carboxamide.
What is the SMILES notation for 5-[[4-(2-hydroxypropanoyl)piperazin-1-yl]methyl]-N-[[2-(trifluoromethoxy)phenyl]methyl]thiophene-2-carboxamide?
The canonical SMILES for 5-[[4-(2-hydroxypropanoyl)piperazin-1-yl]methyl]-N-[[2-(trifluoromethoxy)phenyl]methyl]thiophene-2-carboxamide is CC(O)C(=O)N1CCN(Cc2ccc(C(=O)NCc3ccccc3OC(F)(F)F)s2)CC1.
What is the InChIKey of 5-[[4-(2-hydroxypropanoyl)piperazin-1-yl]methyl]-N-[[2-(trifluoromethoxy)phenyl]methyl]thiophene-2-carboxamide?
The InChIKey is WTZVCWXUTMDUFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24F3N3O4S/c1-14(28)20(30)27-10-8-26(9-11-27)13-16-6-7-18(32-16)19(29)25-12-15-4-2-3-5-17(15)31-21(22,23)24/h2-7,14,28H,8-13H2,1H3,(H,25,29).
What are the key properties of 5-[[4-(2-hydroxypropanoyl)piperazin-1-yl]methyl]-N-[[2-(trifluoromethoxy)phenyl]methyl]thiophene-2-carboxamide?
5-[[4-(2-hydroxypropanoyl)piperazin-1-yl]methyl]-N-[[2-(trifluoromethoxy)phenyl]methyl]thiophene-2-carboxamide has a molecular weight of 471.50 g/mol, XLogP of 2.60, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[4-(2-hydroxypropanoyl)piperazin-1-yl]methyl]-N-[[2-(trifluoromethoxy)phenyl]methyl]thiophene-2-carboxamide is sourced from PubChem (CID 118112675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).