5-[[4-(2-phenylpropanoyl)piperazin-1-yl]methyl]-N-[[2-(trifluoromethyl)phenyl]methyl]thiophene-2-carboxamide

C27H28F3N3O2S — CID 118112652

IUPAC5-[[4-(2-phenylpropanoyl)piperazin-1-yl]methyl]-N-[[2-(trifluoromethyl)phenyl]methyl]thiophene-2-carboxamide
SMILESCC(C(=O)N1CCN(Cc2ccc(C(=O)NCc3ccccc3C(F)(F)F)s2)CC1)c1ccccc1
InChIInChI=1S/C27H28F3N3O2S/c1-19(20-7-3-2-4-8-20)26(35)33-15-13-32(14-16-33)18-22-11-12-24(36-22)25(34)31-17-21-9-5-6-10-23(21)27(28,29)30/h2-12,19H,13-18H2,1H3,(H,31,34)
InChIKeyGFHHZLJJEBRKCW-UHFFFAOYSA-N
MW515.60 g/mol
LogP5.14
Rot. Bonds7

About 5-[[4-(2-phenylpropanoyl)piperazin-1-yl]methyl]-N-[[2-(trifluoromethyl)phenyl]methyl]thiophene-2-carboxamide

5-[[4-(2-phenylpropanoyl)piperazin-1-yl]methyl]-N-[[2-(trifluoromethyl)phenyl]methyl]thiophene-2-carboxamide (PubChem CID 118112652) has the molecular formula C27H28F3N3O2S and a molecular weight of 515.60 g/mol. Its IUPAC name is 5-[[4-(2-phenylpropanoyl)piperazin-1-yl]methyl]-N-[[2-(trifluoromethyl)phenyl]methyl]thiophene-2-carboxamide.

Molecular Properties

Compound Name5-[[4-(2-phenylpropanoyl)piperazin-1-yl]methyl]-N-[[2-(trifluoromethyl)phenyl]methyl]thiophene-2-carboxamide
PubChem CID118112652
Molecular FormulaC27H28F3N3O2S
Molecular Weight515.60 g/mol
Exact Mass515.19
IUPAC Name5-[[4-(2-phenylpropanoyl)piperazin-1-yl]methyl]-N-[[2-(trifluoromethyl)phenyl]methyl]thiophene-2-carboxamide
SMILESCC(C(=O)N1CCN(Cc2ccc(C(=O)NCc3ccccc3C(F)(F)F)s2)CC1)c1ccccc1
InChIInChI=1S/C27H28F3N3O2S/c1-19(20-7-3-2-4-8-20)26(35)33-15-13-32(14-16-33)18-22-11-12-24(36-22)25(34)31-17-21-9-5-6-10-23(21)27(28,29)30/h2-12,19H,13-18H2,1H3,(H,31,34)
InChIKeyGFHHZLJJEBRKCW-UHFFFAOYSA-N
XLogP5.14
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500515.60
LogP ≤ 55.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(3R)-1-azabicyclo[2.2.2]oct-3-yl]-5-phenylthiophene-2-carboxamide
CID 10291446
[4-(5-Ethyl-4-methylthiophene-2-carbonyl)piperazin-1-yl]-phenylmethanone
CID 4780261
5-methyl-N-[2-oxo-2-(3-phenylpropylamino)ethyl]thiophene-2-carboxamide
CID 4787702
N-[1-(2,4-difluorophenyl)ethyl]-2-[4-(thiophene-2-carbonyl)piperazin-1-yl]acetamide
CID 16281807
5-Phenyl-thiophene-2-carboxylic acid (1-aza-bicyclo[2.2.2]oct-3-yl)-amide
CID 9922799
5-Phenyl-thiophene-3-carboxylic acid (1-aza-bicyclo[2.2.2]oct-3-yl)-amide
CID 9944605
4-Biphenyl-4-yl-thiophene-2-carboxylic acid (2-morpholin-4-yl-ethyl)-amide
CID 10091931
4-(4-Cyclohexyl-phenyl)-thiophene-2-carboxylic acid (2-morpholin-4-yl-ethyl)-amide
CID 10408590
N,N-Diethyl-4-(piperidin-4-ylidene-thiophen-2-yl-methyl)-benzamide
CID 10760626
1-[(2R)-4-benzoyl-2-methyl-piperazin-1-yl]-2-[4-(3-thienyl)phenyl]ethane-1,2-dione
CID 44191532
4-(4''-Acetyl-biphenyl-4-yl)-thiophene-2-carboxylic acid (2-morpholin-4-yl-ethyl)-amide
CID 44389246
N-(1-(naphthalen-1-yl)ethyl)-5-(2,2,2-trifluoroacetyl)thiophene-2-carboxamide
CID 44589734

Frequently Asked Questions

What is the IUPAC name of 5-[[4-(2-phenylpropanoyl)piperazin-1-yl]methyl]-N-[[2-(trifluoromethyl)phenyl]methyl]thiophene-2-carboxamide?
The IUPAC name of 5-[[4-(2-phenylpropanoyl)piperazin-1-yl]methyl]-N-[[2-(trifluoromethyl)phenyl]methyl]thiophene-2-carboxamide (CID 118112652) is 5-[[4-(2-phenylpropanoyl)piperazin-1-yl]methyl]-N-[[2-(trifluoromethyl)phenyl]methyl]thiophene-2-carboxamide.
What is the SMILES notation for 5-[[4-(2-phenylpropanoyl)piperazin-1-yl]methyl]-N-[[2-(trifluoromethyl)phenyl]methyl]thiophene-2-carboxamide?
The canonical SMILES for 5-[[4-(2-phenylpropanoyl)piperazin-1-yl]methyl]-N-[[2-(trifluoromethyl)phenyl]methyl]thiophene-2-carboxamide is CC(C(=O)N1CCN(Cc2ccc(C(=O)NCc3ccccc3C(F)(F)F)s2)CC1)c1ccccc1.
What is the InChIKey of 5-[[4-(2-phenylpropanoyl)piperazin-1-yl]methyl]-N-[[2-(trifluoromethyl)phenyl]methyl]thiophene-2-carboxamide?
The InChIKey is GFHHZLJJEBRKCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28F3N3O2S/c1-19(20-7-3-2-4-8-20)26(35)33-15-13-32(14-16-33)18-22-11-12-24(36-22)25(34)31-17-21-9-5-6-10-23(21)27(28,29)30/h2-12,19H,13-18H2,1H3,(H,31,34).
What are the key properties of 5-[[4-(2-phenylpropanoyl)piperazin-1-yl]methyl]-N-[[2-(trifluoromethyl)phenyl]methyl]thiophene-2-carboxamide?
5-[[4-(2-phenylpropanoyl)piperazin-1-yl]methyl]-N-[[2-(trifluoromethyl)phenyl]methyl]thiophene-2-carboxamide has a molecular weight of 515.60 g/mol, XLogP of 5.14, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[4-(2-phenylpropanoyl)piperazin-1-yl]methyl]-N-[[2-(trifluoromethyl)phenyl]methyl]thiophene-2-carboxamide is sourced from PubChem (CID 118112652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).