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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Related Compounds

US9776991, Example 54
CID 118112675
US9776991, Example 37
CID 118112773
US9776991, Example 35
CID 118112922
5-(2,4-Dimethoxyphenyl)-3-hydroxy-1-[2-(morpholin-4-YL)ethyl]-4-(thiophene-2-carbonyl)-2,5-dihydro-1H-pyrrol-2-one
CID 15996528
[4-[(2-Hydroxy-4-methoxyphenyl)methyl]piperazin-1-yl]-thiophen-2-ylmethanone
CID 44533417
US9776991, Example 83
CID 118112498
US9776991, Example 56
CID 118112524
US9776991, Example 96
CID 118112525
US9776991, Example 68
CID 118112528
US9776991, Example 93
CID 118112531
US9776991, Example 128
CID 118112534
US9776991, Example 116
CID 118112539

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).