5-[[4-(bicyclo[4.2.0]octa-1,3,5-triene-7-carbonyl)piperazin-1-yl]methyl]-N-[[2-(trifluoromethyl)phenyl]methyl]thiophene-2-carboxamide

C27H26F3N3O2S — CID 135236076

IUPAC5-[[4-(bicyclo[4.2.0]octa-1,3,5-triene-7-carbonyl)piperazin-1-yl]methyl]-N-[[2-(trifluoromethyl)phenyl]methyl]thiophene-2-carboxamide
SMILESO=C(NCc1ccccc1C(F)(F)F)c1ccc(CN2CCN(C(=O)C3Cc4ccccc43)CC2)s1
InChIInChI=1S/C27H26F3N3O2S/c28-27(29,30)23-8-4-2-6-19(23)16-31-25(34)24-10-9-20(36-24)17-32-11-13-33(14-12-32)26(35)22-15-18-5-1-3-7-21(18)22/h1-10,22H,11-17H2,(H,31,34)
InChIKeyFIRWGMGUVRZKEE-UHFFFAOYSA-N
MW513.59 g/mol
LogP4.68
Rot. Bonds6

About 5-[[4-(bicyclo[4.2.0]octa-1,3,5-triene-7-carbonyl)piperazin-1-yl]methyl]-N-[[2-(trifluoromethyl)phenyl]methyl]thiophene-2-carboxamide

5-[[4-(bicyclo[4.2.0]octa-1,3,5-triene-7-carbonyl)piperazin-1-yl]methyl]-N-[[2-(trifluoromethyl)phenyl]methyl]thiophene-2-carboxamide (PubChem CID 135236076) has the molecular formula C27H26F3N3O2S and a molecular weight of 513.59 g/mol. Its IUPAC name is 5-[[4-(bicyclo[4.2.0]octa-1,3,5-triene-7-carbonyl)piperazin-1-yl]methyl]-N-[[2-(trifluoromethyl)phenyl]methyl]thiophene-2-carboxamide.

Molecular Properties

Compound Name5-[[4-(bicyclo[4.2.0]octa-1,3,5-triene-7-carbonyl)piperazin-1-yl]methyl]-N-[[2-(trifluoromethyl)phenyl]methyl]thiophene-2-carboxamide
PubChem CID135236076
Molecular FormulaC27H26F3N3O2S
Molecular Weight513.59 g/mol
Exact Mass513.17
IUPAC Name5-[[4-(bicyclo[4.2.0]octa-1,3,5-triene-7-carbonyl)piperazin-1-yl]methyl]-N-[[2-(trifluoromethyl)phenyl]methyl]thiophene-2-carboxamide
SMILESO=C(NCc1ccccc1C(F)(F)F)c1ccc(CN2CCN(C(=O)C3Cc4ccccc43)CC2)s1
InChIInChI=1S/C27H26F3N3O2S/c28-27(29,30)23-8-4-2-6-19(23)16-31-25(34)24-10-9-20(36-24)17-32-11-13-33(14-12-32)26(35)22-15-18-5-1-3-7-21(18)22/h1-10,22H,11-17H2,(H,31,34)
InChIKeyFIRWGMGUVRZKEE-UHFFFAOYSA-N
XLogP4.68
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500513.59
LogP ≤ 54.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 5-[[4-(bicyclo[4.2.0]octa-1,3,5-triene-7-carbonyl)piperazin-1-yl]methyl]-N-[[2-(trifluoromethyl)phenyl]methyl]thiophene-2-carboxamide with MolForge

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Related Compounds

US9776991, Example 3
CID 118112541
US9776991, Example 18
CID 118112561
US9776991, Example 31
CID 118112815
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
2-[4-(3-Fluoro-benzoyl)-piperidin-1-yl]-N-thiophen-2-ylmethyl-acetamide
CID 12004582
N-(3,4-difluorobenzyl)-3-[1-(3-thienylcarbonyl)piperidin-3-yl]propanamide
CID 16188964
N-[4-(4-diphenylmethylpiperazin-1-yl)butyl]thiophen-2-carboxamide
CID 44436723
N-[4-[4-(2-methylphenyl)piperidin-1-yl]cyclohexyl]-5-phenylthiophene-2-carboxamide
CID 44526751
N-[1-(3-phenylpropyl)piperidin-4-yl]-5-[3-(trifluoromethyl)phenyl]thiophene-2-carboxamide;2,2,2-trifluoroacetic acid
CID 44527070
N-[1-[2-(dimethylamino)ethylamino]-1-oxo-3-[4-[3-(trifluoromethyl)phenyl]phenyl]propan-2-yl]-5-methyl-4-propylthiophene-2-carboxamide
CID 118722748
N-[(2R)-1-[2-(dimethylamino)ethylamino]-1-oxo-3-[4-[3-(trifluoromethyl)phenyl]phenyl]propan-2-yl]-5-methyl-4-propylthiophene-2-carboxamide
CID 118722762

Frequently Asked Questions

What is the IUPAC name of 5-[[4-(bicyclo[4.2.0]octa-1,3,5-triene-7-carbonyl)piperazin-1-yl]methyl]-N-[[2-(trifluoromethyl)phenyl]methyl]thiophene-2-carboxamide?
The IUPAC name of 5-[[4-(bicyclo[4.2.0]octa-1,3,5-triene-7-carbonyl)piperazin-1-yl]methyl]-N-[[2-(trifluoromethyl)phenyl]methyl]thiophene-2-carboxamide (CID 135236076) is 5-[[4-(bicyclo[4.2.0]octa-1,3,5-triene-7-carbonyl)piperazin-1-yl]methyl]-N-[[2-(trifluoromethyl)phenyl]methyl]thiophene-2-carboxamide.
What is the SMILES notation for 5-[[4-(bicyclo[4.2.0]octa-1,3,5-triene-7-carbonyl)piperazin-1-yl]methyl]-N-[[2-(trifluoromethyl)phenyl]methyl]thiophene-2-carboxamide?
The canonical SMILES for 5-[[4-(bicyclo[4.2.0]octa-1,3,5-triene-7-carbonyl)piperazin-1-yl]methyl]-N-[[2-(trifluoromethyl)phenyl]methyl]thiophene-2-carboxamide is O=C(NCc1ccccc1C(F)(F)F)c1ccc(CN2CCN(C(=O)C3Cc4ccccc43)CC2)s1.
What is the InChIKey of 5-[[4-(bicyclo[4.2.0]octa-1,3,5-triene-7-carbonyl)piperazin-1-yl]methyl]-N-[[2-(trifluoromethyl)phenyl]methyl]thiophene-2-carboxamide?
The InChIKey is FIRWGMGUVRZKEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26F3N3O2S/c28-27(29,30)23-8-4-2-6-19(23)16-31-25(34)24-10-9-20(36-24)17-32-11-13-33(14-12-32)26(35)22-15-18-5-1-3-7-21(18)22/h1-10,22H,11-17H2,(H,31,34).
What are the key properties of 5-[[4-(bicyclo[4.2.0]octa-1,3,5-triene-7-carbonyl)piperazin-1-yl]methyl]-N-[[2-(trifluoromethyl)phenyl]methyl]thiophene-2-carboxamide?
5-[[4-(bicyclo[4.2.0]octa-1,3,5-triene-7-carbonyl)piperazin-1-yl]methyl]-N-[[2-(trifluoromethyl)phenyl]methyl]thiophene-2-carboxamide has a molecular weight of 513.59 g/mol, XLogP of 4.68, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[4-(bicyclo[4.2.0]octa-1,3,5-triene-7-carbonyl)piperazin-1-yl]methyl]-N-[[2-(trifluoromethyl)phenyl]methyl]thiophene-2-carboxamide is sourced from PubChem (CID 135236076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).