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

C22H26F3N3O4S — CID 118112539

IUPAC5-[[4-(3-methoxypropanoyl)piperazin-1-yl]methyl]-N-[[2-(trifluoromethoxy)phenyl]methyl]thiophene-2-carboxamide
SMILESCOCCC(=O)N1CCN(Cc2ccc(C(=O)NCc3ccccc3OC(F)(F)F)s2)CC1
InChIInChI=1S/C22H26F3N3O4S/c1-31-13-8-20(29)28-11-9-27(10-12-28)15-17-6-7-19(33-17)21(30)26-14-16-4-2-3-5-18(16)32-22(23,24)25/h2-7H,8-15H2,1H3,(H,26,30)
InChIKeyLCAKNZLCUIYLKX-UHFFFAOYSA-N
MW485.53 g/mol
LogP3.26
Rot. Bonds9

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

5-[[4-(3-methoxypropanoyl)piperazin-1-yl]methyl]-N-[[2-(trifluoromethoxy)phenyl]methyl]thiophene-2-carboxamide (PubChem CID 118112539) has the molecular formula C22H26F3N3O4S and a molecular weight of 485.53 g/mol. Its IUPAC name is 5-[[4-(3-methoxypropanoyl)piperazin-1-yl]methyl]-N-[[2-(trifluoromethoxy)phenyl]methyl]thiophene-2-carboxamide.

Molecular Properties

Compound Name5-[[4-(3-methoxypropanoyl)piperazin-1-yl]methyl]-N-[[2-(trifluoromethoxy)phenyl]methyl]thiophene-2-carboxamide
PubChem CID118112539
Molecular FormulaC22H26F3N3O4S
Molecular Weight485.53 g/mol
Exact Mass485.16
IUPAC Name5-[[4-(3-methoxypropanoyl)piperazin-1-yl]methyl]-N-[[2-(trifluoromethoxy)phenyl]methyl]thiophene-2-carboxamide
SMILESCOCCC(=O)N1CCN(Cc2ccc(C(=O)NCc3ccccc3OC(F)(F)F)s2)CC1
InChIInChI=1S/C22H26F3N3O4S/c1-31-13-8-20(29)28-11-9-27(10-12-28)15-17-6-7-19(33-17)21(30)26-14-16-4-2-3-5-18(16)32-22(23,24)25/h2-7H,8-15H2,1H3,(H,26,30)
InChIKeyLCAKNZLCUIYLKX-UHFFFAOYSA-N
XLogP3.26
TPSA71.11 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.53
LogP ≤ 53.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-[[4-(3-methoxypropanoyl)piperazin-1-yl]methyl]-N-[[2-(trifluoromethoxy)phenyl]methyl]thiophene-2-carboxamide?
The IUPAC name of 5-[[4-(3-methoxypropanoyl)piperazin-1-yl]methyl]-N-[[2-(trifluoromethoxy)phenyl]methyl]thiophene-2-carboxamide (CID 118112539) is 5-[[4-(3-methoxypropanoyl)piperazin-1-yl]methyl]-N-[[2-(trifluoromethoxy)phenyl]methyl]thiophene-2-carboxamide.
What is the SMILES notation for 5-[[4-(3-methoxypropanoyl)piperazin-1-yl]methyl]-N-[[2-(trifluoromethoxy)phenyl]methyl]thiophene-2-carboxamide?
The canonical SMILES for 5-[[4-(3-methoxypropanoyl)piperazin-1-yl]methyl]-N-[[2-(trifluoromethoxy)phenyl]methyl]thiophene-2-carboxamide is COCCC(=O)N1CCN(Cc2ccc(C(=O)NCc3ccccc3OC(F)(F)F)s2)CC1.
What is the InChIKey of 5-[[4-(3-methoxypropanoyl)piperazin-1-yl]methyl]-N-[[2-(trifluoromethoxy)phenyl]methyl]thiophene-2-carboxamide?
The InChIKey is LCAKNZLCUIYLKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26F3N3O4S/c1-31-13-8-20(29)28-11-9-27(10-12-28)15-17-6-7-19(33-17)21(30)26-14-16-4-2-3-5-18(16)32-22(23,24)25/h2-7H,8-15H2,1H3,(H,26,30).
What are the key properties of 5-[[4-(3-methoxypropanoyl)piperazin-1-yl]methyl]-N-[[2-(trifluoromethoxy)phenyl]methyl]thiophene-2-carboxamide?
5-[[4-(3-methoxypropanoyl)piperazin-1-yl]methyl]-N-[[2-(trifluoromethoxy)phenyl]methyl]thiophene-2-carboxamide has a molecular weight of 485.53 g/mol, XLogP of 3.26, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[4-(3-methoxypropanoyl)piperazin-1-yl]methyl]-N-[[2-(trifluoromethoxy)phenyl]methyl]thiophene-2-carboxamide is sourced from PubChem (CID 118112539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).