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

C21H24F3N3O4S — CID 139208210

IUPACN-benzyl-5-[[4-[(2R)-2-hydroxypropanoyl]piperazin-1-yl]methyl]-N-(trifluoromethoxy)thiophene-2-carboxamide
SMILESC[C@@H](O)C(=O)N1CCN(Cc2ccc(C(=O)N(Cc3ccccc3)OC(F)(F)F)s2)CC1
InChIInChI=1S/C21H24F3N3O4S/c1-15(28)19(29)26-11-9-25(10-12-26)14-17-7-8-18(32-17)20(30)27(31-21(22,23)24)13-16-5-3-2-4-6-16/h2-8,15,28H,9-14H2,1H3/t15-/m1/s1
InChIKeyHJLGPZLTZBUAAS-OAHLLOKOSA-N
MW471.50 g/mol
LogP2.87
Rot. Bonds7

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

N-benzyl-5-[[4-[(2R)-2-hydroxypropanoyl]piperazin-1-yl]methyl]-N-(trifluoromethoxy)thiophene-2-carboxamide (PubChem CID 139208210) has the molecular formula C21H24F3N3O4S and a molecular weight of 471.50 g/mol. Its IUPAC name is N-benzyl-5-[[4-[(2R)-2-hydroxypropanoyl]piperazin-1-yl]methyl]-N-(trifluoromethoxy)thiophene-2-carboxamide.

Molecular Properties

Compound NameN-benzyl-5-[[4-[(2R)-2-hydroxypropanoyl]piperazin-1-yl]methyl]-N-(trifluoromethoxy)thiophene-2-carboxamide
PubChem CID139208210
Molecular FormulaC21H24F3N3O4S
Molecular Weight471.50 g/mol
Exact Mass471.14
IUPAC NameN-benzyl-5-[[4-[(2R)-2-hydroxypropanoyl]piperazin-1-yl]methyl]-N-(trifluoromethoxy)thiophene-2-carboxamide
SMILESC[C@@H](O)C(=O)N1CCN(Cc2ccc(C(=O)N(Cc3ccccc3)OC(F)(F)F)s2)CC1
InChIInChI=1S/C21H24F3N3O4S/c1-15(28)19(29)26-11-9-25(10-12-26)14-17-7-8-18(32-17)20(30)27(31-21(22,23)24)13-16-5-3-2-4-6-16/h2-8,15,28H,9-14H2,1H3/t15-/m1/s1
InChIKeyHJLGPZLTZBUAAS-OAHLLOKOSA-N
XLogP2.87
TPSA73.32 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.50
LogP ≤ 52.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

[4-(5-Ethyl-4-methylthiophene-2-carbonyl)piperazin-1-yl]-phenylmethanone
CID 4780261
5-acetyl-N-[1-(2-fluorobenzyl)-3-piperidinyl]-N-methyl-2-thiophenecarboxamide
CID 24791102
[4-(4-Ethyl-5-methyl-thiophene-2-carbonyl)piperazin-1-yl]-phenyl-methanone
CID 7809250
(5-Ethylthiophen-2-yl)[4-(4-fluorobenzyl)piperazin-1-yl]methanone
CID 17249671
[4-[2-(4-Fluorophenyl)-2-hydroxyethyl]piperazin-1-yl]-(5-methylthiophen-2-yl)methanone
CID 56816674
(2-Fluoro-4-thiophen-2-ylphenyl)-[4-(2-hydroxyethyl)piperazin-1-yl]methanone
CID 72155615
[4-(4-Fluorobenzyl)piperazin-1-yl](5-methylthiophen-2-yl)methanone
CID 17249670
[4-(3-Fluorobenzyl)piperazin-1-yl](5-methylthiophen-2-yl)methanone
CID 17249971
(5-Ethylthiophen-2-yl)[4-(3-fluorobenzyl)piperazin-1-yl]methanone
CID 17249973
N-ethyl-2,3-difluoro-N-[(3R*,4R*)-3-hydroxy-1-(2-thienylcarbonyl)-4-piperidinyl]benzamide
CID 25489037
N-{2-(2-fluorophenyl)-1-[1-(2-hydroxyethyl)-4-piperidinyl]ethyl}-N-methyl-2-thiophenecarboxamide
CID 45186536
[4-(4-Fluorophenyl)-5-methylthiophen-2-yl]-(4-hydroxypiperidin-1-yl)methanone
CID 71856929

Frequently Asked Questions

What is the IUPAC name of N-benzyl-5-[[4-[(2R)-2-hydroxypropanoyl]piperazin-1-yl]methyl]-N-(trifluoromethoxy)thiophene-2-carboxamide?
The IUPAC name of N-benzyl-5-[[4-[(2R)-2-hydroxypropanoyl]piperazin-1-yl]methyl]-N-(trifluoromethoxy)thiophene-2-carboxamide (CID 139208210) is N-benzyl-5-[[4-[(2R)-2-hydroxypropanoyl]piperazin-1-yl]methyl]-N-(trifluoromethoxy)thiophene-2-carboxamide.
What is the SMILES notation for N-benzyl-5-[[4-[(2R)-2-hydroxypropanoyl]piperazin-1-yl]methyl]-N-(trifluoromethoxy)thiophene-2-carboxamide?
The canonical SMILES for N-benzyl-5-[[4-[(2R)-2-hydroxypropanoyl]piperazin-1-yl]methyl]-N-(trifluoromethoxy)thiophene-2-carboxamide is C[C@@H](O)C(=O)N1CCN(Cc2ccc(C(=O)N(Cc3ccccc3)OC(F)(F)F)s2)CC1.
What is the InChIKey of N-benzyl-5-[[4-[(2R)-2-hydroxypropanoyl]piperazin-1-yl]methyl]-N-(trifluoromethoxy)thiophene-2-carboxamide?
The InChIKey is HJLGPZLTZBUAAS-OAHLLOKOSA-N. The full InChI is InChI=1S/C21H24F3N3O4S/c1-15(28)19(29)26-11-9-25(10-12-26)14-17-7-8-18(32-17)20(30)27(31-21(22,23)24)13-16-5-3-2-4-6-16/h2-8,15,28H,9-14H2,1H3/t15-/m1/s1.
What are the key properties of N-benzyl-5-[[4-[(2R)-2-hydroxypropanoyl]piperazin-1-yl]methyl]-N-(trifluoromethoxy)thiophene-2-carboxamide?
N-benzyl-5-[[4-[(2R)-2-hydroxypropanoyl]piperazin-1-yl]methyl]-N-(trifluoromethoxy)thiophene-2-carboxamide has a molecular weight of 471.50 g/mol, XLogP of 2.87, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-5-[[4-[(2R)-2-hydroxypropanoyl]piperazin-1-yl]methyl]-N-(trifluoromethoxy)thiophene-2-carboxamide is sourced from PubChem (CID 139208210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).