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

C23H26F3N3O3S — CID 118113055

IUPAC5-[(4-cyclopentyl-3-oxopiperazin-1-yl)methyl]-N-[[2-(trifluoromethoxy)phenyl]methyl]thiophene-2-carboxamide
SMILESO=C(NCc1ccccc1OC(F)(F)F)c1ccc(CN2CCN(C3CCCC3)C(=O)C2)s1
InChIInChI=1S/C23H26F3N3O3S/c24-23(25,26)32-19-8-4-1-5-16(19)13-27-22(31)20-10-9-18(33-20)14-28-11-12-29(21(30)15-28)17-6-2-3-7-17/h1,4-5,8-10,17H,2-3,6-7,11-15H2,(H,27,31)
InChIKeyVGJSKBFKXHHCER-UHFFFAOYSA-N
MW481.54 g/mol
LogP4.16
Rot. Bonds7

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

5-[(4-cyclopentyl-3-oxopiperazin-1-yl)methyl]-N-[[2-(trifluoromethoxy)phenyl]methyl]thiophene-2-carboxamide (PubChem CID 118113055) has the molecular formula C23H26F3N3O3S and a molecular weight of 481.54 g/mol. Its IUPAC name is 5-[(4-cyclopentyl-3-oxopiperazin-1-yl)methyl]-N-[[2-(trifluoromethoxy)phenyl]methyl]thiophene-2-carboxamide.

Molecular Properties

Compound Name5-[(4-cyclopentyl-3-oxopiperazin-1-yl)methyl]-N-[[2-(trifluoromethoxy)phenyl]methyl]thiophene-2-carboxamide
PubChem CID118113055
Molecular FormulaC23H26F3N3O3S
Molecular Weight481.54 g/mol
Exact Mass481.16
IUPAC Name5-[(4-cyclopentyl-3-oxopiperazin-1-yl)methyl]-N-[[2-(trifluoromethoxy)phenyl]methyl]thiophene-2-carboxamide
SMILESO=C(NCc1ccccc1OC(F)(F)F)c1ccc(CN2CCN(C3CCCC3)C(=O)C2)s1
InChIInChI=1S/C23H26F3N3O3S/c24-23(25,26)32-19-8-4-1-5-16(19)13-27-22(31)20-10-9-18(33-20)14-28-11-12-29(21(30)15-28)17-6-2-3-7-17/h1,4-5,8-10,17H,2-3,6-7,11-15H2,(H,27,31)
InChIKeyVGJSKBFKXHHCER-UHFFFAOYSA-N
XLogP4.16
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.54
LogP ≤ 54.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-[(4-cyclopentyl-3-oxopiperazin-1-yl)methyl]-N-[[2-(trifluoromethoxy)phenyl]methyl]thiophene-2-carboxamide?
The IUPAC name of 5-[(4-cyclopentyl-3-oxopiperazin-1-yl)methyl]-N-[[2-(trifluoromethoxy)phenyl]methyl]thiophene-2-carboxamide (CID 118113055) is 5-[(4-cyclopentyl-3-oxopiperazin-1-yl)methyl]-N-[[2-(trifluoromethoxy)phenyl]methyl]thiophene-2-carboxamide.
What is the SMILES notation for 5-[(4-cyclopentyl-3-oxopiperazin-1-yl)methyl]-N-[[2-(trifluoromethoxy)phenyl]methyl]thiophene-2-carboxamide?
The canonical SMILES for 5-[(4-cyclopentyl-3-oxopiperazin-1-yl)methyl]-N-[[2-(trifluoromethoxy)phenyl]methyl]thiophene-2-carboxamide is O=C(NCc1ccccc1OC(F)(F)F)c1ccc(CN2CCN(C3CCCC3)C(=O)C2)s1.
What is the InChIKey of 5-[(4-cyclopentyl-3-oxopiperazin-1-yl)methyl]-N-[[2-(trifluoromethoxy)phenyl]methyl]thiophene-2-carboxamide?
The InChIKey is VGJSKBFKXHHCER-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26F3N3O3S/c24-23(25,26)32-19-8-4-1-5-16(19)13-27-22(31)20-10-9-18(33-20)14-28-11-12-29(21(30)15-28)17-6-2-3-7-17/h1,4-5,8-10,17H,2-3,6-7,11-15H2,(H,27,31).
What are the key properties of 5-[(4-cyclopentyl-3-oxopiperazin-1-yl)methyl]-N-[[2-(trifluoromethoxy)phenyl]methyl]thiophene-2-carboxamide?
5-[(4-cyclopentyl-3-oxopiperazin-1-yl)methyl]-N-[[2-(trifluoromethoxy)phenyl]methyl]thiophene-2-carboxamide has a molecular weight of 481.54 g/mol, XLogP of 4.16, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4-cyclopentyl-3-oxopiperazin-1-yl)methyl]-N-[[2-(trifluoromethoxy)phenyl]methyl]thiophene-2-carboxamide is sourced from PubChem (CID 118113055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).