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

C28H28F3N3O2S — CID 118112729

IUPAC5-[[4-(1-phenylcyclopropanecarbonyl)piperazin-1-yl]methyl]-N-[[2-(trifluoromethyl)phenyl]methyl]thiophene-2-carboxamide
SMILESO=C(NCc1ccccc1C(F)(F)F)c1ccc(CN2CCN(C(=O)C3(c4ccccc4)CC3)CC2)s1
InChIInChI=1S/C28H28F3N3O2S/c29-28(30,31)23-9-5-4-6-20(23)18-32-25(35)24-11-10-22(37-24)19-33-14-16-34(17-15-33)26(36)27(12-13-27)21-7-2-1-3-8-21/h1-11H,12-19H2,(H,32,35)
InChIKeyVWEPONFYXMSERL-UHFFFAOYSA-N
MW527.61 g/mol
LogP5.07
Rot. Bonds7

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

5-[[4-(1-phenylcyclopropanecarbonyl)piperazin-1-yl]methyl]-N-[[2-(trifluoromethyl)phenyl]methyl]thiophene-2-carboxamide (PubChem CID 118112729) has the molecular formula C28H28F3N3O2S and a molecular weight of 527.61 g/mol. Its IUPAC name is 5-[[4-(1-phenylcyclopropanecarbonyl)piperazin-1-yl]methyl]-N-[[2-(trifluoromethyl)phenyl]methyl]thiophene-2-carboxamide.

Molecular Properties

Compound Name5-[[4-(1-phenylcyclopropanecarbonyl)piperazin-1-yl]methyl]-N-[[2-(trifluoromethyl)phenyl]methyl]thiophene-2-carboxamide
PubChem CID118112729
Molecular FormulaC28H28F3N3O2S
Molecular Weight527.61 g/mol
Exact Mass527.19
IUPAC Name5-[[4-(1-phenylcyclopropanecarbonyl)piperazin-1-yl]methyl]-N-[[2-(trifluoromethyl)phenyl]methyl]thiophene-2-carboxamide
SMILESO=C(NCc1ccccc1C(F)(F)F)c1ccc(CN2CCN(C(=O)C3(c4ccccc4)CC3)CC2)s1
InChIInChI=1S/C28H28F3N3O2S/c29-28(30,31)23-9-5-4-6-20(23)18-32-25(35)24-11-10-22(37-24)19-33-14-16-34(17-15-33)26(36)27(12-13-27)21-7-2-1-3-8-21/h1-11H,12-19H2,(H,32,35)
InChIKeyVWEPONFYXMSERL-UHFFFAOYSA-N
XLogP5.07
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500527.61
LogP ≤ 55.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-Biphenyl-4-yl-thiophene-2-carboxylic acid (2-morpholin-4-yl-ethyl)-amide
CID 10091931
N-(2-Oxo-2-aminoethyl)-3-[2-[3-(trifluoromethyl)benzyl]benzo[b]thiophene-7-yl]benzamide
CID 59193981
US9776991, Example 3
CID 118112541
US9776991, Example 36
CID 118112542
US9776991, Example 18
CID 118112561
US9776991, Example 31
CID 118112815
US9776991, Example 6
CID 135236076
2,2-Diphenyl-1-[4-(thiophene-2-carbonyl)-piperazin-1-yl]-ethanone
CID 1147951
2-methyl-N-[1-[2-oxo-2-(thiophen-2-ylmethylamino)ethyl]piperidin-4-yl]benzamide
CID 1436831
N-(3,4-difluorobenzyl)-3-[1-(3-thienylcarbonyl)piperidin-3-yl]propanamide
CID 16188964
(S)-N-(1-(4-(trifluoromethyl)benzyl)pyrrolidin-3-yl)-4-(thiophen-2-yl)benzamide
CID 44405489
N-[4-(4-diphenylmethylpiperazin-1-yl)butyl]thiophen-2-carboxamide
CID 44436723

Frequently Asked Questions

What is the IUPAC name of 5-[[4-(1-phenylcyclopropanecarbonyl)piperazin-1-yl]methyl]-N-[[2-(trifluoromethyl)phenyl]methyl]thiophene-2-carboxamide?
The IUPAC name of 5-[[4-(1-phenylcyclopropanecarbonyl)piperazin-1-yl]methyl]-N-[[2-(trifluoromethyl)phenyl]methyl]thiophene-2-carboxamide (CID 118112729) is 5-[[4-(1-phenylcyclopropanecarbonyl)piperazin-1-yl]methyl]-N-[[2-(trifluoromethyl)phenyl]methyl]thiophene-2-carboxamide.
What is the SMILES notation for 5-[[4-(1-phenylcyclopropanecarbonyl)piperazin-1-yl]methyl]-N-[[2-(trifluoromethyl)phenyl]methyl]thiophene-2-carboxamide?
The canonical SMILES for 5-[[4-(1-phenylcyclopropanecarbonyl)piperazin-1-yl]methyl]-N-[[2-(trifluoromethyl)phenyl]methyl]thiophene-2-carboxamide is O=C(NCc1ccccc1C(F)(F)F)c1ccc(CN2CCN(C(=O)C3(c4ccccc4)CC3)CC2)s1.
What is the InChIKey of 5-[[4-(1-phenylcyclopropanecarbonyl)piperazin-1-yl]methyl]-N-[[2-(trifluoromethyl)phenyl]methyl]thiophene-2-carboxamide?
The InChIKey is VWEPONFYXMSERL-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28F3N3O2S/c29-28(30,31)23-9-5-4-6-20(23)18-32-25(35)24-11-10-22(37-24)19-33-14-16-34(17-15-33)26(36)27(12-13-27)21-7-2-1-3-8-21/h1-11H,12-19H2,(H,32,35).
What are the key properties of 5-[[4-(1-phenylcyclopropanecarbonyl)piperazin-1-yl]methyl]-N-[[2-(trifluoromethyl)phenyl]methyl]thiophene-2-carboxamide?
5-[[4-(1-phenylcyclopropanecarbonyl)piperazin-1-yl]methyl]-N-[[2-(trifluoromethyl)phenyl]methyl]thiophene-2-carboxamide has a molecular weight of 527.61 g/mol, XLogP of 5.07, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[4-(1-phenylcyclopropanecarbonyl)piperazin-1-yl]methyl]-N-[[2-(trifluoromethyl)phenyl]methyl]thiophene-2-carboxamide is sourced from PubChem (CID 118112729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).