[2-amino-4-[[4-[2-(2,3,4-trifluorophenyl)phenyl]piperazin-1-yl]methyl]thiophen-3-yl]-(4-chlorophenyl)methanone

C28H23ClF3N3OS — CID 142701082

IUPAC[2-amino-4-[[4-[2-(2,3,4-trifluorophenyl)phenyl]piperazin-1-yl]methyl]thiophen-3-yl]-(4-chlorophenyl)methanone
SMILESNc1scc(CN2CCN(c3ccccc3-c3ccc(F)c(F)c3F)CC2)c1C(=O)c1ccc(Cl)cc1
InChIInChI=1S/C28H23ClF3N3OS/c29-19-7-5-17(6-8-19)27(36)24-18(16-37-28(24)33)15-34-11-13-35(14-12-34)23-4-2-1-3-20(23)21-9-10-22(30)26(32)25(21)31/h1-10,16H,11-15,33H2
InChIKeyDXJPGNPSWRWPDN-UHFFFAOYSA-N
MW542.03 g/mol
LogP6.62
Rot. Bonds6

About [2-amino-4-[[4-[2-(2,3,4-trifluorophenyl)phenyl]piperazin-1-yl]methyl]thiophen-3-yl]-(4-chlorophenyl)methanone

[2-amino-4-[[4-[2-(2,3,4-trifluorophenyl)phenyl]piperazin-1-yl]methyl]thiophen-3-yl]-(4-chlorophenyl)methanone (PubChem CID 142701082) has the molecular formula C28H23ClF3N3OS and a molecular weight of 542.03 g/mol. Its IUPAC name is [2-amino-4-[[4-[2-(2,3,4-trifluorophenyl)phenyl]piperazin-1-yl]methyl]thiophen-3-yl]-(4-chlorophenyl)methanone.

Molecular Properties

Compound Name[2-amino-4-[[4-[2-(2,3,4-trifluorophenyl)phenyl]piperazin-1-yl]methyl]thiophen-3-yl]-(4-chlorophenyl)methanone
PubChem CID142701082
Molecular FormulaC28H23ClF3N3OS
Molecular Weight542.03 g/mol
Exact Mass541.12
IUPAC Name[2-amino-4-[[4-[2-(2,3,4-trifluorophenyl)phenyl]piperazin-1-yl]methyl]thiophen-3-yl]-(4-chlorophenyl)methanone
SMILESNc1scc(CN2CCN(c3ccccc3-c3ccc(F)c(F)c3F)CC2)c1C(=O)c1ccc(Cl)cc1
InChIInChI=1S/C28H23ClF3N3OS/c29-19-7-5-17(6-8-19)27(36)24-18(16-37-28(24)33)15-34-11-13-35(14-12-34)23-4-2-1-3-20(23)21-9-10-22(30)26(32)25(21)31/h1-10,16H,11-15,33H2
InChIKeyDXJPGNPSWRWPDN-UHFFFAOYSA-N
XLogP6.62
TPSA49.57 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500542.03
LogP ≤ 56.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

[2-amino-4-(2,2-dimethylpropyl)thiophen-3-yl]-(4-chlorophenyl)methanone
CID 73057072
2-[3-(4-chlorobenzoyl)-5-(4-chlorophenyl)-4-[[4-[2-(trifluoromethyl)phenyl]piperazin-1-yl]methyl]thiophen-2-yl]isoindole-1,3-dione
CID 71501370
4-[4-[[5-amino-2-(4-chlorophenyl)phenyl]methyl]piperazin-1-yl]benzoic acid
CID 170329771
1-benzyl-4-(2,3,4-trifluorophenyl)piperazine
CID 110452591
[2-(azetidin-1-ylmethyl)phenyl]-(4-chlorophenyl)methanone
CID 24725308
4-[4-[[2-(4-chlorophenyl)phenyl]methyl]piperazin-1-yl]benzenecarboximidamide
CID 59186614
4-[[4-(2-hydroxyphenyl)piperazin-1-yl]methyl]benzamide
CID 25329756
1-[(2,4-dichlorophenyl)methyl]-4-(2-fluorophenyl)piperazine
CID 750916
N-[4-amino-2-fluoro-3-(trifluoromethyl)phenyl]sulfonyl-4-[4-[[2-(4-chlorophenyl)phenyl]methyl]piperazin-1-yl]benzamide
CID 131976296
benzene;4-[4-[[2-(4-chlorophenyl)phenyl]methyl]piperazin-1-yl]-N-sulfonylbenzamide
CID 174652747
[2-amino-4-(3-chlorophenyl)thiophen-3-yl]-(4-chlorophenyl)methanone
CID 25265551
azane;2-(4-benzylpiperazin-1-yl)-6-fluorobenzoic acid
CID 174394059

Frequently Asked Questions

What is the IUPAC name of [2-amino-4-[[4-[2-(2,3,4-trifluorophenyl)phenyl]piperazin-1-yl]methyl]thiophen-3-yl]-(4-chlorophenyl)methanone?
The IUPAC name of [2-amino-4-[[4-[2-(2,3,4-trifluorophenyl)phenyl]piperazin-1-yl]methyl]thiophen-3-yl]-(4-chlorophenyl)methanone (CID 142701082) is [2-amino-4-[[4-[2-(2,3,4-trifluorophenyl)phenyl]piperazin-1-yl]methyl]thiophen-3-yl]-(4-chlorophenyl)methanone.
What is the SMILES notation for [2-amino-4-[[4-[2-(2,3,4-trifluorophenyl)phenyl]piperazin-1-yl]methyl]thiophen-3-yl]-(4-chlorophenyl)methanone?
The canonical SMILES for [2-amino-4-[[4-[2-(2,3,4-trifluorophenyl)phenyl]piperazin-1-yl]methyl]thiophen-3-yl]-(4-chlorophenyl)methanone is Nc1scc(CN2CCN(c3ccccc3-c3ccc(F)c(F)c3F)CC2)c1C(=O)c1ccc(Cl)cc1.
What is the InChIKey of [2-amino-4-[[4-[2-(2,3,4-trifluorophenyl)phenyl]piperazin-1-yl]methyl]thiophen-3-yl]-(4-chlorophenyl)methanone?
The InChIKey is DXJPGNPSWRWPDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H23ClF3N3OS/c29-19-7-5-17(6-8-19)27(36)24-18(16-37-28(24)33)15-34-11-13-35(14-12-34)23-4-2-1-3-20(23)21-9-10-22(30)26(32)25(21)31/h1-10,16H,11-15,33H2.
What are the key properties of [2-amino-4-[[4-[2-(2,3,4-trifluorophenyl)phenyl]piperazin-1-yl]methyl]thiophen-3-yl]-(4-chlorophenyl)methanone?
[2-amino-4-[[4-[2-(2,3,4-trifluorophenyl)phenyl]piperazin-1-yl]methyl]thiophen-3-yl]-(4-chlorophenyl)methanone has a molecular weight of 542.03 g/mol, XLogP of 6.62, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-amino-4-[[4-[2-(2,3,4-trifluorophenyl)phenyl]piperazin-1-yl]methyl]thiophen-3-yl]-(4-chlorophenyl)methanone is sourced from PubChem (CID 142701082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).