5-[[4-(4-bromothiophene-3-carbonyl)piperazin-1-yl]methyl]-N-[[2-(trifluoromethyl)phenyl]methyl]thiophene-2-carboxamide

C23H21BrF3N3O2S2 — CID 118112561

IUPAC5-[[4-(4-bromothiophene-3-carbonyl)piperazin-1-yl]methyl]-N-[[2-(trifluoromethyl)phenyl]methyl]thiophene-2-carboxamide
SMILESO=C(NCc1ccccc1C(F)(F)F)c1ccc(CN2CCN(C(=O)c3cscc3Br)CC2)s1
InChIInChI=1S/C23H21BrF3N3O2S2/c24-19-14-33-13-17(19)22(32)30-9-7-29(8-10-30)12-16-5-6-20(34-16)21(31)28-11-15-3-1-2-4-18(15)23(25,26)27/h1-6,13-14H,7-12H2,(H,28,31)
InChIKeyJPSVEUXWSSWNDW-UHFFFAOYSA-N
MW572.47 g/mol
LogP5.48
Rot. Bonds6

About 5-[[4-(4-bromothiophene-3-carbonyl)piperazin-1-yl]methyl]-N-[[2-(trifluoromethyl)phenyl]methyl]thiophene-2-carboxamide

5-[[4-(4-bromothiophene-3-carbonyl)piperazin-1-yl]methyl]-N-[[2-(trifluoromethyl)phenyl]methyl]thiophene-2-carboxamide (PubChem CID 118112561) has the molecular formula C23H21BrF3N3O2S2 and a molecular weight of 572.47 g/mol. Its IUPAC name is 5-[[4-(4-bromothiophene-3-carbonyl)piperazin-1-yl]methyl]-N-[[2-(trifluoromethyl)phenyl]methyl]thiophene-2-carboxamide.

Molecular Properties

Compound Name5-[[4-(4-bromothiophene-3-carbonyl)piperazin-1-yl]methyl]-N-[[2-(trifluoromethyl)phenyl]methyl]thiophene-2-carboxamide
PubChem CID118112561
Molecular FormulaC23H21BrF3N3O2S2
Molecular Weight572.47 g/mol
Exact Mass571.02
IUPAC Name5-[[4-(4-bromothiophene-3-carbonyl)piperazin-1-yl]methyl]-N-[[2-(trifluoromethyl)phenyl]methyl]thiophene-2-carboxamide
SMILESO=C(NCc1ccccc1C(F)(F)F)c1ccc(CN2CCN(C(=O)c3cscc3Br)CC2)s1
InChIInChI=1S/C23H21BrF3N3O2S2/c24-19-14-33-13-17(19)22(32)30-9-7-29(8-10-30)12-16-5-6-20(34-16)21(31)28-11-15-3-1-2-4-18(15)23(25,26)27/h1-6,13-14H,7-12H2,(H,28,31)
InChIKeyJPSVEUXWSSWNDW-UHFFFAOYSA-N
XLogP5.48
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500572.47
LogP ≤ 55.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

US9776991, Example 31
CID 118112815
US9776991, Example 6
CID 135236076
N-[1-(4-Benzylpiperazin-1-YL)-1-(thiophen-2-YL)propan-2-YL]thiophene-2-carboxamide
CID 3245545
US9776991, Example 152
CID 118112500
US9776991, Example 76
CID 118112582
US9776991, Example 119
CID 118112586
US9776991, Example 98
CID 118112652
US9776991, Example 75
CID 118112729
5-(4-Fluorobenzoyl)-N-[(thiophen-2-YL)methyl]-4H,5H,6H,7H-thieno[3,2-C]pyridine-2-carboxamide
CID 53159050
N,N'-bis(2-thienylmethyl)phthalamide
CID 1292973
N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]thiophene-2-carboxamide
CID 2440629
N-((1-(thiophen-2-ylmethyl)piperidin-4-yl)methyl)-2-(trifluoromethyl)benzamide
CID 16896225

Frequently Asked Questions

What is the IUPAC name of 5-[[4-(4-bromothiophene-3-carbonyl)piperazin-1-yl]methyl]-N-[[2-(trifluoromethyl)phenyl]methyl]thiophene-2-carboxamide?
The IUPAC name of 5-[[4-(4-bromothiophene-3-carbonyl)piperazin-1-yl]methyl]-N-[[2-(trifluoromethyl)phenyl]methyl]thiophene-2-carboxamide (CID 118112561) is 5-[[4-(4-bromothiophene-3-carbonyl)piperazin-1-yl]methyl]-N-[[2-(trifluoromethyl)phenyl]methyl]thiophene-2-carboxamide.
What is the SMILES notation for 5-[[4-(4-bromothiophene-3-carbonyl)piperazin-1-yl]methyl]-N-[[2-(trifluoromethyl)phenyl]methyl]thiophene-2-carboxamide?
The canonical SMILES for 5-[[4-(4-bromothiophene-3-carbonyl)piperazin-1-yl]methyl]-N-[[2-(trifluoromethyl)phenyl]methyl]thiophene-2-carboxamide is O=C(NCc1ccccc1C(F)(F)F)c1ccc(CN2CCN(C(=O)c3cscc3Br)CC2)s1.
What is the InChIKey of 5-[[4-(4-bromothiophene-3-carbonyl)piperazin-1-yl]methyl]-N-[[2-(trifluoromethyl)phenyl]methyl]thiophene-2-carboxamide?
The InChIKey is JPSVEUXWSSWNDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21BrF3N3O2S2/c24-19-14-33-13-17(19)22(32)30-9-7-29(8-10-30)12-16-5-6-20(34-16)21(31)28-11-15-3-1-2-4-18(15)23(25,26)27/h1-6,13-14H,7-12H2,(H,28,31).
What are the key properties of 5-[[4-(4-bromothiophene-3-carbonyl)piperazin-1-yl]methyl]-N-[[2-(trifluoromethyl)phenyl]methyl]thiophene-2-carboxamide?
5-[[4-(4-bromothiophene-3-carbonyl)piperazin-1-yl]methyl]-N-[[2-(trifluoromethyl)phenyl]methyl]thiophene-2-carboxamide has a molecular weight of 572.47 g/mol, XLogP of 5.48, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[4-(4-bromothiophene-3-carbonyl)piperazin-1-yl]methyl]-N-[[2-(trifluoromethyl)phenyl]methyl]thiophene-2-carboxamide is sourced from PubChem (CID 118112561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).