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

C22H26F3N3O5S — CID 118112613

IUPAC5-[[4-(2-hydroxypropanoyl)piperazin-1-yl]methyl]-N-[[4-methoxy-2-(trifluoromethoxy)phenyl]methyl]thiophene-2-carboxamide
SMILESCOc1ccc(CNC(=O)c2ccc(CN3CCN(C(=O)C(C)O)CC3)s2)c(OC(F)(F)F)c1
InChIInChI=1S/C22H26F3N3O5S/c1-14(29)21(31)28-9-7-27(8-10-28)13-17-5-6-19(34-17)20(30)26-12-15-3-4-16(32-2)11-18(15)33-22(23,24)25/h3-6,11,14,29H,7-10,12-13H2,1-2H3,(H,26,30)
InChIKeyJTLXTLRKGLUDFS-UHFFFAOYSA-N
MW501.53 g/mol
LogP2.61
Rot. Bonds8

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

5-[[4-(2-hydroxypropanoyl)piperazin-1-yl]methyl]-N-[[4-methoxy-2-(trifluoromethoxy)phenyl]methyl]thiophene-2-carboxamide (PubChem CID 118112613) has the molecular formula C22H26F3N3O5S and a molecular weight of 501.53 g/mol. Its IUPAC name is 5-[[4-(2-hydroxypropanoyl)piperazin-1-yl]methyl]-N-[[4-methoxy-2-(trifluoromethoxy)phenyl]methyl]thiophene-2-carboxamide.

Molecular Properties

Compound Name5-[[4-(2-hydroxypropanoyl)piperazin-1-yl]methyl]-N-[[4-methoxy-2-(trifluoromethoxy)phenyl]methyl]thiophene-2-carboxamide
PubChem CID118112613
Molecular FormulaC22H26F3N3O5S
Molecular Weight501.53 g/mol
Exact Mass501.15
IUPAC Name5-[[4-(2-hydroxypropanoyl)piperazin-1-yl]methyl]-N-[[4-methoxy-2-(trifluoromethoxy)phenyl]methyl]thiophene-2-carboxamide
SMILESCOc1ccc(CNC(=O)c2ccc(CN3CCN(C(=O)C(C)O)CC3)s2)c(OC(F)(F)F)c1
InChIInChI=1S/C22H26F3N3O5S/c1-14(29)21(31)28-9-7-27(8-10-28)13-17-5-6-19(34-17)20(30)26-12-15-3-4-16(32-2)11-18(15)33-22(23,24)25/h3-6,11,14,29H,7-10,12-13H2,1-2H3,(H,26,30)
InChIKeyJTLXTLRKGLUDFS-UHFFFAOYSA-N
XLogP2.61
TPSA91.34 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.53
LogP ≤ 52.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-[[4-(2-hydroxypropanoyl)piperazin-1-yl]methyl]-N-[[4-methoxy-2-(trifluoromethoxy)phenyl]methyl]thiophene-2-carboxamide?
The IUPAC name of 5-[[4-(2-hydroxypropanoyl)piperazin-1-yl]methyl]-N-[[4-methoxy-2-(trifluoromethoxy)phenyl]methyl]thiophene-2-carboxamide (CID 118112613) is 5-[[4-(2-hydroxypropanoyl)piperazin-1-yl]methyl]-N-[[4-methoxy-2-(trifluoromethoxy)phenyl]methyl]thiophene-2-carboxamide.
What is the SMILES notation for 5-[[4-(2-hydroxypropanoyl)piperazin-1-yl]methyl]-N-[[4-methoxy-2-(trifluoromethoxy)phenyl]methyl]thiophene-2-carboxamide?
The canonical SMILES for 5-[[4-(2-hydroxypropanoyl)piperazin-1-yl]methyl]-N-[[4-methoxy-2-(trifluoromethoxy)phenyl]methyl]thiophene-2-carboxamide is COc1ccc(CNC(=O)c2ccc(CN3CCN(C(=O)C(C)O)CC3)s2)c(OC(F)(F)F)c1.
What is the InChIKey of 5-[[4-(2-hydroxypropanoyl)piperazin-1-yl]methyl]-N-[[4-methoxy-2-(trifluoromethoxy)phenyl]methyl]thiophene-2-carboxamide?
The InChIKey is JTLXTLRKGLUDFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26F3N3O5S/c1-14(29)21(31)28-9-7-27(8-10-28)13-17-5-6-19(34-17)20(30)26-12-15-3-4-16(32-2)11-18(15)33-22(23,24)25/h3-6,11,14,29H,7-10,12-13H2,1-2H3,(H,26,30).
What are the key properties of 5-[[4-(2-hydroxypropanoyl)piperazin-1-yl]methyl]-N-[[4-methoxy-2-(trifluoromethoxy)phenyl]methyl]thiophene-2-carboxamide?
5-[[4-(2-hydroxypropanoyl)piperazin-1-yl]methyl]-N-[[4-methoxy-2-(trifluoromethoxy)phenyl]methyl]thiophene-2-carboxamide has a molecular weight of 501.53 g/mol, XLogP of 2.61, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[4-(2-hydroxypropanoyl)piperazin-1-yl]methyl]-N-[[4-methoxy-2-(trifluoromethoxy)phenyl]methyl]thiophene-2-carboxamide is sourced from PubChem (CID 118112613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).