(3-bromothiophen-2-yl)-[4-[2-[2-[4-(trifluoromethyl)phenyl]ethylamino]phenyl]piperazin-1-yl]methanone

C24H23BrF3N3OS — CID 166065139

IUPAC(3-bromothiophen-2-yl)-[4-[2-[2-[4-(trifluoromethyl)phenyl]ethylamino]phenyl]piperazin-1-yl]methanone
SMILESO=C(c1sccc1Br)N1CCN(c2ccccc2NCCc2ccc(C(F)(F)F)cc2)CC1
InChIInChI=1S/C24H23BrF3N3OS/c25-19-10-16-33-22(19)23(32)31-14-12-30(13-15-31)21-4-2-1-3-20(21)29-11-9-17-5-7-18(8-6-17)24(26,27)28/h1-8,10,16,29H,9,11-15H2
InChIKeyWEPPUTQXCXXYFM-UHFFFAOYSA-N
MW538.43 g/mol
LogP6.15
Rot. Bonds6

About (3-bromothiophen-2-yl)-[4-[2-[2-[4-(trifluoromethyl)phenyl]ethylamino]phenyl]piperazin-1-yl]methanone

(3-bromothiophen-2-yl)-[4-[2-[2-[4-(trifluoromethyl)phenyl]ethylamino]phenyl]piperazin-1-yl]methanone (PubChem CID 166065139) has the molecular formula C24H23BrF3N3OS and a molecular weight of 538.43 g/mol. Its IUPAC name is (3-bromothiophen-2-yl)-[4-[2-[2-[4-(trifluoromethyl)phenyl]ethylamino]phenyl]piperazin-1-yl]methanone.

Molecular Properties

Compound Name(3-bromothiophen-2-yl)-[4-[2-[2-[4-(trifluoromethyl)phenyl]ethylamino]phenyl]piperazin-1-yl]methanone
PubChem CID166065139
Molecular FormulaC24H23BrF3N3OS
Molecular Weight538.43 g/mol
Exact Mass537.07
IUPAC Name(3-bromothiophen-2-yl)-[4-[2-[2-[4-(trifluoromethyl)phenyl]ethylamino]phenyl]piperazin-1-yl]methanone
SMILESO=C(c1sccc1Br)N1CCN(c2ccccc2NCCc2ccc(C(F)(F)F)cc2)CC1
InChIInChI=1S/C24H23BrF3N3OS/c25-19-10-16-33-22(19)23(32)31-14-12-30(13-15-31)21-4-2-1-3-20(21)29-11-9-17-5-7-18(8-6-17)24(26,27)28/h1-8,10,16,29H,9,11-15H2
InChIKeyWEPPUTQXCXXYFM-UHFFFAOYSA-N
XLogP6.15
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500538.43
LogP ≤ 56.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(3-bromothiophen-2-yl)-[4-(2-methylphenyl)piperazin-1-yl]methanone
CID 60778169
4-phenyl-N-[2-[4-(trifluoromethyl)phenyl]ethyl]piperazine-1-carboxamide
CID 27537143
4-(2-hydroxyphenyl)-N'-methyl-N-[2-[4-(trifluoromethyl)phenyl]ethyl]piperazine-1-carboximidamide;hydroiodide
CID 111185957
6-[[2-[4-(3-bromothiophene-2-carbonyl)piperazin-1-yl]phenyl]-(2-phenylethyl)sulfamoyl]-1-benzofuran-2-carboxylic acid
CID 167174615
[4-(2-methylphenyl)piperazin-1-yl]-[4-(trifluoromethyl)phenyl]methanone
CID 589575
(2-pyrrolidin-1-ylphenyl)-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]methanone
CID 68839610
N-[2-(4-methoxyphenyl)ethyl]-2-piperidin-1-ylaniline
CID 68835193
5-[2-[4-(3-bromothiophene-2-carbonyl)piperazin-1-yl]-N-[2-(4-methoxyphenyl)ethyl]anilino]sulfanyl-3-methyl-1-benzothiophene-2-carboxylic acid
CID 167174812
4-[2-[(3-bromothiophene-2-carbonyl)amino]ethyl]benzoic acid
CID 62032969
N-[(2R)-3-(4-chlorophenyl)-1-[4-[2-(methanesulfonamido)phenyl]piperazin-1-yl]-1-oxopropan-2-yl]-4-(trifluoromethyl)benzamide
CID 10304327
tert-butyl 4-[2-[4-(trifluoromethyl)phenyl]ethylcarbamoyl]piperazine-1-carboxylate
CID 30264016
5-[[2-[4-(3-bromothiophene-2-carbonyl)piperazin-1-yl]phenyl]-[2-(4-chlorophenyl)ethyl]sulfamoyl]-3-methyl-1-benzothiophene-2-carboxylic acid
CID 167174265

Frequently Asked Questions

What is the IUPAC name of (3-bromothiophen-2-yl)-[4-[2-[2-[4-(trifluoromethyl)phenyl]ethylamino]phenyl]piperazin-1-yl]methanone?
The IUPAC name of (3-bromothiophen-2-yl)-[4-[2-[2-[4-(trifluoromethyl)phenyl]ethylamino]phenyl]piperazin-1-yl]methanone (CID 166065139) is (3-bromothiophen-2-yl)-[4-[2-[2-[4-(trifluoromethyl)phenyl]ethylamino]phenyl]piperazin-1-yl]methanone.
What is the SMILES notation for (3-bromothiophen-2-yl)-[4-[2-[2-[4-(trifluoromethyl)phenyl]ethylamino]phenyl]piperazin-1-yl]methanone?
The canonical SMILES for (3-bromothiophen-2-yl)-[4-[2-[2-[4-(trifluoromethyl)phenyl]ethylamino]phenyl]piperazin-1-yl]methanone is O=C(c1sccc1Br)N1CCN(c2ccccc2NCCc2ccc(C(F)(F)F)cc2)CC1.
What is the InChIKey of (3-bromothiophen-2-yl)-[4-[2-[2-[4-(trifluoromethyl)phenyl]ethylamino]phenyl]piperazin-1-yl]methanone?
The InChIKey is WEPPUTQXCXXYFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23BrF3N3OS/c25-19-10-16-33-22(19)23(32)31-14-12-30(13-15-31)21-4-2-1-3-20(21)29-11-9-17-5-7-18(8-6-17)24(26,27)28/h1-8,10,16,29H,9,11-15H2.
What are the key properties of (3-bromothiophen-2-yl)-[4-[2-[2-[4-(trifluoromethyl)phenyl]ethylamino]phenyl]piperazin-1-yl]methanone?
(3-bromothiophen-2-yl)-[4-[2-[2-[4-(trifluoromethyl)phenyl]ethylamino]phenyl]piperazin-1-yl]methanone has a molecular weight of 538.43 g/mol, XLogP of 6.15, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3-bromothiophen-2-yl)-[4-[2-[2-[4-(trifluoromethyl)phenyl]ethylamino]phenyl]piperazin-1-yl]methanone is sourced from PubChem (CID 166065139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).