2-[2-[4-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]propanoylamino]thiophene-3-carboxamide

C20H23F3N4O2S — CID 46632147

IUPAC2-[2-[4-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]propanoylamino]thiophene-3-carboxamide
SMILESCC(C(=O)Nc1sccc1C(N)=O)N1CCN(Cc2ccc(C(F)(F)F)cc2)CC1
InChIInChI=1S/C20H23F3N4O2S/c1-13(18(29)25-19-16(17(24)28)6-11-30-19)27-9-7-26(8-10-27)12-14-2-4-15(5-3-14)20(21,22)23/h2-6,11,13H,7-10,12H2,1H3,(H2,24,28)(H,25,29)
InChIKeyVULAFCSRKXSDJL-UHFFFAOYSA-N
MW440.49 g/mol
LogP3.01
Rot. Bonds6

About 2-[2-[4-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]propanoylamino]thiophene-3-carboxamide

2-[2-[4-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]propanoylamino]thiophene-3-carboxamide (PubChem CID 46632147) has the molecular formula C20H23F3N4O2S and a molecular weight of 440.49 g/mol. Its IUPAC name is 2-[2-[4-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]propanoylamino]thiophene-3-carboxamide.

Molecular Properties

Compound Name2-[2-[4-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]propanoylamino]thiophene-3-carboxamide
PubChem CID46632147
Molecular FormulaC20H23F3N4O2S
Molecular Weight440.49 g/mol
Exact Mass440.15
IUPAC Name2-[2-[4-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]propanoylamino]thiophene-3-carboxamide
SMILESCC(C(=O)Nc1sccc1C(N)=O)N1CCN(Cc2ccc(C(F)(F)F)cc2)CC1
InChIInChI=1S/C20H23F3N4O2S/c1-13(18(29)25-19-16(17(24)28)6-11-30-19)27-9-7-26(8-10-27)12-14-2-4-15(5-3-14)20(21,22)23/h2-6,11,13H,7-10,12H2,1H3,(H2,24,28)(H,25,29)
InChIKeyVULAFCSRKXSDJL-UHFFFAOYSA-N
XLogP3.01
TPSA78.67 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.49
LogP ≤ 53.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(2S)-N-carbamoyl-2-[4-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]propanamide
CID 30956417
N-propan-2-yl-2-[4-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]propanamide
CID 155975106
2-[[(2S)-2-piperidin-1-ylpropanoyl]amino]thiophene-3-carboxamide
CID 9249663
2-[2-[4-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]piperazin-1-yl]propanoylamino]thiophene-3-carboxamide
CID 75464153
2-[2-[4-[2-(2-methylpropylamino)-2-oxoethyl]piperazin-1-yl]propanoylamino]thiophene-3-carboxamide
CID 18286430
(2R)-N-propyl-2-[4-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]propanamide
CID 37113607
N-(4-methoxyphenyl)-2-[4-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]propanamide
CID 46632227
2-[4-[(4-cyanophenyl)methyl]piperazin-1-yl]-N-[4-(trifluoromethyl)phenyl]propanamide
CID 55355626
2-[2-[4-(2-chlorophenyl)piperazin-1-yl]propanoylamino]thiophene-3-carboxamide
CID 46558698
2-[[(2S)-2-[4-(cyclopropanecarbonyl)piperazin-1-yl]propanoyl]amino]thiophene-3-carboxamide
CID 40820681
N-(2-oxo-1,3-dihydrobenzimidazol-5-yl)-2-[4-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]propanamide
CID 46632143
2-[2-[4-(4-chlorobenzoyl)piperazin-1-yl]propanoylamino]thiophene-3-carboxamide
CID 24674627

Frequently Asked Questions

What is the IUPAC name of 2-[2-[4-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]propanoylamino]thiophene-3-carboxamide?
The IUPAC name of 2-[2-[4-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]propanoylamino]thiophene-3-carboxamide (CID 46632147) is 2-[2-[4-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]propanoylamino]thiophene-3-carboxamide.
What is the SMILES notation for 2-[2-[4-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]propanoylamino]thiophene-3-carboxamide?
The canonical SMILES for 2-[2-[4-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]propanoylamino]thiophene-3-carboxamide is CC(C(=O)Nc1sccc1C(N)=O)N1CCN(Cc2ccc(C(F)(F)F)cc2)CC1.
What is the InChIKey of 2-[2-[4-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]propanoylamino]thiophene-3-carboxamide?
The InChIKey is VULAFCSRKXSDJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23F3N4O2S/c1-13(18(29)25-19-16(17(24)28)6-11-30-19)27-9-7-26(8-10-27)12-14-2-4-15(5-3-14)20(21,22)23/h2-6,11,13H,7-10,12H2,1H3,(H2,24,28)(H,25,29).
What are the key properties of 2-[2-[4-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]propanoylamino]thiophene-3-carboxamide?
2-[2-[4-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]propanoylamino]thiophene-3-carboxamide has a molecular weight of 440.49 g/mol, XLogP of 3.01, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[4-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]propanoylamino]thiophene-3-carboxamide is sourced from PubChem (CID 46632147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).