ethyl 4-[4-[4-[9-(2,2,2-trifluoroethylcarbamoyl)thioxanthen-9-yl]butyl]piperazin-1-yl]benzoate

C33H36F3N3O3S — CID 22180300

IUPACethyl 4-[4-[4-[9-(2,2,2-trifluoroethylcarbamoyl)thioxanthen-9-yl]butyl]piperazin-1-yl]benzoate
SMILESCCOC(=O)c1ccc(N2CCN(CCCCC3(C(=O)NCC(F)(F)F)c4ccccc4Sc4ccccc43)CC2)cc1
InChIInChI=1S/C33H36F3N3O3S/c1-2-42-30(40)24-13-15-25(16-14-24)39-21-19-38(20-22-39)18-8-7-17-32(31(41)37-23-33(34,35)36)26-9-3-5-11-28(26)43-29-12-6-4-10-27(29)32/h3-6,9-16H,2,7-8,17-23H2,1H3,(H,37,41)
InChIKeyCQDWGEXKYQQESA-UHFFFAOYSA-N
MW611.73 g/mol
LogP6.28
Rot. Bonds10

About ethyl 4-[4-[4-[9-(2,2,2-trifluoroethylcarbamoyl)thioxanthen-9-yl]butyl]piperazin-1-yl]benzoate

ethyl 4-[4-[4-[9-(2,2,2-trifluoroethylcarbamoyl)thioxanthen-9-yl]butyl]piperazin-1-yl]benzoate (PubChem CID 22180300) has the molecular formula C33H36F3N3O3S and a molecular weight of 611.73 g/mol. Its IUPAC name is ethyl 4-[4-[4-[9-(2,2,2-trifluoroethylcarbamoyl)thioxanthen-9-yl]butyl]piperazin-1-yl]benzoate.

Molecular Properties

Compound Nameethyl 4-[4-[4-[9-(2,2,2-trifluoroethylcarbamoyl)thioxanthen-9-yl]butyl]piperazin-1-yl]benzoate
PubChem CID22180300
Molecular FormulaC33H36F3N3O3S
Molecular Weight611.73 g/mol
Exact Mass611.24
IUPAC Nameethyl 4-[4-[4-[9-(2,2,2-trifluoroethylcarbamoyl)thioxanthen-9-yl]butyl]piperazin-1-yl]benzoate
SMILESCCOC(=O)c1ccc(N2CCN(CCCCC3(C(=O)NCC(F)(F)F)c4ccccc4Sc4ccccc43)CC2)cc1
InChIInChI=1S/C33H36F3N3O3S/c1-2-42-30(40)24-13-15-25(16-14-24)39-21-19-38(20-22-39)18-8-7-17-32(31(41)37-23-33(34,35)36)26-9-3-5-11-28(26)43-29-12-6-4-10-27(29)32/h3-6,9-16H,2,7-8,17-23H2,1H3,(H,37,41)
InChIKeyCQDWGEXKYQQESA-UHFFFAOYSA-N
XLogP6.28
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500611.73
LogP ≤ 56.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze ethyl 4-[4-[4-[9-(2,2,2-trifluoroethylcarbamoyl)thioxanthen-9-yl]butyl]piperazin-1-yl]benzoate with MolForge

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Related Compounds

ethyl 2-chloro-4-[4-[4-[9-(2,2,2-trifluoroethylcarbamoyl)fluoren-9-yl]butyl]piperazin-1-yl]benzoate
CID 22180630
ethyl 4-[4-[4-[9-(2,2,2-trifluoroethylcarbamoyl)fluoren-9-yl]butyl]piperazin-1-yl]-2-(trifluoromethyl)benzoate
CID 22180600
9-[4-(4-phenylpiperazin-1-yl)butyl]-N-(2,2,2-trifluoroethyl)fluorene-9-carboxamide
CID 15475487
9-[4-[4-(4-aminophenyl)piperazin-1-yl]butyl]-N-(2,2,2-trifluoroethyl)fluorene-9-carboxamide;hydrochloride
CID 22640107
9-(4-bromobutyl)-N-(2,2,2-trifluoroethyl)thioxanthene-9-carboxamide
CID 22180397
ethyl 6-methylidene-5-[4-[3-[9-(2,2,2-trifluoroethylcarbamoyl)fluoren-9-yl]propyl]piperazin-1-yl]cyclohexa-2,4-diene-1-carboxylate
CID 86594989
9-[4-[4-(6-methyl-2-pyridinyl)piperazin-1-yl]butyl]-N-(2,2,2-trifluoroethyl)fluorene-9-carboxamide
CID 22640142
N-(2,2,2-trifluoroethyl)-9-[4-[4-[3-[4-(trifluoromethyl)phenyl]phenyl]piperazin-1-yl]butyl]fluorene-9-carboxamide
CID 22640147
9-[4-[4-(3-phenyl-1,2,4-thiadiazol-5-yl)piperazin-1-yl]butyl]-N-(2,2,2-trifluoroethyl)fluorene-9-carboxamide
CID 22640149
9-[4-[4-(2-benzyl-1-oxo-3,4-dihydroisoquinolin-7-yl)piperazin-1-yl]butyl]-N-ethylthioxanthene-9-carboxamide
CID 22180592
ethyl 4-[4-(2-hydroxyethyl)piperazin-1-yl]benzoate
CID 141462243
9-[4-[4-(6-methylquinolin-2-yl)piperazin-1-yl]butyl]-N-(2,2,2-trifluoroethyl)xanthene-9-carboxamide
CID 22636324

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[4-[4-[9-(2,2,2-trifluoroethylcarbamoyl)thioxanthen-9-yl]butyl]piperazin-1-yl]benzoate?
The IUPAC name of ethyl 4-[4-[4-[9-(2,2,2-trifluoroethylcarbamoyl)thioxanthen-9-yl]butyl]piperazin-1-yl]benzoate (CID 22180300) is ethyl 4-[4-[4-[9-(2,2,2-trifluoroethylcarbamoyl)thioxanthen-9-yl]butyl]piperazin-1-yl]benzoate.
What is the SMILES notation for ethyl 4-[4-[4-[9-(2,2,2-trifluoroethylcarbamoyl)thioxanthen-9-yl]butyl]piperazin-1-yl]benzoate?
The canonical SMILES for ethyl 4-[4-[4-[9-(2,2,2-trifluoroethylcarbamoyl)thioxanthen-9-yl]butyl]piperazin-1-yl]benzoate is CCOC(=O)c1ccc(N2CCN(CCCCC3(C(=O)NCC(F)(F)F)c4ccccc4Sc4ccccc43)CC2)cc1.
What is the InChIKey of ethyl 4-[4-[4-[9-(2,2,2-trifluoroethylcarbamoyl)thioxanthen-9-yl]butyl]piperazin-1-yl]benzoate?
The InChIKey is CQDWGEXKYQQESA-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H36F3N3O3S/c1-2-42-30(40)24-13-15-25(16-14-24)39-21-19-38(20-22-39)18-8-7-17-32(31(41)37-23-33(34,35)36)26-9-3-5-11-28(26)43-29-12-6-4-10-27(29)32/h3-6,9-16H,2,7-8,17-23H2,1H3,(H,37,41).
What are the key properties of ethyl 4-[4-[4-[9-(2,2,2-trifluoroethylcarbamoyl)thioxanthen-9-yl]butyl]piperazin-1-yl]benzoate?
ethyl 4-[4-[4-[9-(2,2,2-trifluoroethylcarbamoyl)thioxanthen-9-yl]butyl]piperazin-1-yl]benzoate has a molecular weight of 611.73 g/mol, XLogP of 6.28, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[4-[4-[9-(2,2,2-trifluoroethylcarbamoyl)thioxanthen-9-yl]butyl]piperazin-1-yl]benzoate is sourced from PubChem (CID 22180300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).