5-[[4-(3-hydroxy-3-methylbutanoyl)piperazin-1-yl]methyl]-N-[[2-(trifluoromethoxy)phenyl]methyl]thiophene-2-carboxamide

C23H28F3N3O4S — CID 118112534

IUPAC5-[[4-(3-hydroxy-3-methylbutanoyl)piperazin-1-yl]methyl]-N-[[2-(trifluoromethoxy)phenyl]methyl]thiophene-2-carboxamide
SMILESCC(C)(O)CC(=O)N1CCN(Cc2ccc(C(=O)NCc3ccccc3OC(F)(F)F)s2)CC1
InChIInChI=1S/C23H28F3N3O4S/c1-22(2,32)13-20(30)29-11-9-28(10-12-29)15-17-7-8-19(34-17)21(31)27-14-16-5-3-4-6-18(16)33-23(24,25)26/h3-8,32H,9-15H2,1-2H3,(H,27,31)
InChIKeyLFAIVSJIXZTUMP-UHFFFAOYSA-N
MW499.56 g/mol
LogP3.38
Rot. Bonds8

About 5-[[4-(3-hydroxy-3-methylbutanoyl)piperazin-1-yl]methyl]-N-[[2-(trifluoromethoxy)phenyl]methyl]thiophene-2-carboxamide

5-[[4-(3-hydroxy-3-methylbutanoyl)piperazin-1-yl]methyl]-N-[[2-(trifluoromethoxy)phenyl]methyl]thiophene-2-carboxamide (PubChem CID 118112534) has the molecular formula C23H28F3N3O4S and a molecular weight of 499.56 g/mol. Its IUPAC name is 5-[[4-(3-hydroxy-3-methylbutanoyl)piperazin-1-yl]methyl]-N-[[2-(trifluoromethoxy)phenyl]methyl]thiophene-2-carboxamide.

Molecular Properties

Compound Name5-[[4-(3-hydroxy-3-methylbutanoyl)piperazin-1-yl]methyl]-N-[[2-(trifluoromethoxy)phenyl]methyl]thiophene-2-carboxamide
PubChem CID118112534
Molecular FormulaC23H28F3N3O4S
Molecular Weight499.56 g/mol
Exact Mass499.18
IUPAC Name5-[[4-(3-hydroxy-3-methylbutanoyl)piperazin-1-yl]methyl]-N-[[2-(trifluoromethoxy)phenyl]methyl]thiophene-2-carboxamide
SMILESCC(C)(O)CC(=O)N1CCN(Cc2ccc(C(=O)NCc3ccccc3OC(F)(F)F)s2)CC1
InChIInChI=1S/C23H28F3N3O4S/c1-22(2,32)13-20(30)29-11-9-28(10-12-29)15-17-7-8-19(34-17)21(31)27-14-16-5-3-4-6-18(16)33-23(24,25)26/h3-8,32H,9-15H2,1-2H3,(H,27,31)
InChIKeyLFAIVSJIXZTUMP-UHFFFAOYSA-N
XLogP3.38
TPSA82.11 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.56
LogP ≤ 53.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-[[4-(3-hydroxy-3-methylbutanoyl)piperazin-1-yl]methyl]-N-[[2-(trifluoromethoxy)phenyl]methyl]thiophene-2-carboxamide?
The IUPAC name of 5-[[4-(3-hydroxy-3-methylbutanoyl)piperazin-1-yl]methyl]-N-[[2-(trifluoromethoxy)phenyl]methyl]thiophene-2-carboxamide (CID 118112534) is 5-[[4-(3-hydroxy-3-methylbutanoyl)piperazin-1-yl]methyl]-N-[[2-(trifluoromethoxy)phenyl]methyl]thiophene-2-carboxamide.
What is the SMILES notation for 5-[[4-(3-hydroxy-3-methylbutanoyl)piperazin-1-yl]methyl]-N-[[2-(trifluoromethoxy)phenyl]methyl]thiophene-2-carboxamide?
The canonical SMILES for 5-[[4-(3-hydroxy-3-methylbutanoyl)piperazin-1-yl]methyl]-N-[[2-(trifluoromethoxy)phenyl]methyl]thiophene-2-carboxamide is CC(C)(O)CC(=O)N1CCN(Cc2ccc(C(=O)NCc3ccccc3OC(F)(F)F)s2)CC1.
What is the InChIKey of 5-[[4-(3-hydroxy-3-methylbutanoyl)piperazin-1-yl]methyl]-N-[[2-(trifluoromethoxy)phenyl]methyl]thiophene-2-carboxamide?
The InChIKey is LFAIVSJIXZTUMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28F3N3O4S/c1-22(2,32)13-20(30)29-11-9-28(10-12-29)15-17-7-8-19(34-17)21(31)27-14-16-5-3-4-6-18(16)33-23(24,25)26/h3-8,32H,9-15H2,1-2H3,(H,27,31).
What are the key properties of 5-[[4-(3-hydroxy-3-methylbutanoyl)piperazin-1-yl]methyl]-N-[[2-(trifluoromethoxy)phenyl]methyl]thiophene-2-carboxamide?
5-[[4-(3-hydroxy-3-methylbutanoyl)piperazin-1-yl]methyl]-N-[[2-(trifluoromethoxy)phenyl]methyl]thiophene-2-carboxamide has a molecular weight of 499.56 g/mol, XLogP of 3.38, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[4-(3-hydroxy-3-methylbutanoyl)piperazin-1-yl]methyl]-N-[[2-(trifluoromethoxy)phenyl]methyl]thiophene-2-carboxamide is sourced from PubChem (CID 118112534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).