4-(diethylaminosulfanyl)-2-[4-[5-fluoro-2-(trifluoromethyl)benzoyl]piperazin-1-yl]benzaldehyde

C23H25F4N3O2S — CID 166706554

IUPAC4-(diethylaminosulfanyl)-2-[4-[5-fluoro-2-(trifluoromethyl)benzoyl]piperazin-1-yl]benzaldehyde
SMILESCCN(CC)Sc1ccc(C=O)c(N2CCN(C(=O)c3cc(F)ccc3C(F)(F)F)CC2)c1
InChIInChI=1S/C23H25F4N3O2S/c1-3-30(4-2)33-18-7-5-16(15-31)21(14-18)28-9-11-29(12-10-28)22(32)19-13-17(24)6-8-20(19)23(25,26)27/h5-8,13-15H,3-4,9-12H2,1-2H3
InChIKeyORTITDZOPASIAE-UHFFFAOYSA-N
MW483.53 g/mol
LogP4.97
Rot. Bonds7

About 4-(diethylaminosulfanyl)-2-[4-[5-fluoro-2-(trifluoromethyl)benzoyl]piperazin-1-yl]benzaldehyde

4-(diethylaminosulfanyl)-2-[4-[5-fluoro-2-(trifluoromethyl)benzoyl]piperazin-1-yl]benzaldehyde (PubChem CID 166706554) has the molecular formula C23H25F4N3O2S and a molecular weight of 483.53 g/mol. Its IUPAC name is 4-(diethylaminosulfanyl)-2-[4-[5-fluoro-2-(trifluoromethyl)benzoyl]piperazin-1-yl]benzaldehyde.

Molecular Properties

Compound Name4-(diethylaminosulfanyl)-2-[4-[5-fluoro-2-(trifluoromethyl)benzoyl]piperazin-1-yl]benzaldehyde
PubChem CID166706554
Molecular FormulaC23H25F4N3O2S
Molecular Weight483.53 g/mol
Exact Mass483.16
IUPAC Name4-(diethylaminosulfanyl)-2-[4-[5-fluoro-2-(trifluoromethyl)benzoyl]piperazin-1-yl]benzaldehyde
SMILESCCN(CC)Sc1ccc(C=O)c(N2CCN(C(=O)c3cc(F)ccc3C(F)(F)F)CC2)c1
InChIInChI=1S/C23H25F4N3O2S/c1-3-30(4-2)33-18-7-5-16(15-31)21(14-18)28-9-11-29(12-10-28)22(32)19-13-17(24)6-8-20(19)23(25,26)27/h5-8,13-15H,3-4,9-12H2,1-2H3
InChIKeyORTITDZOPASIAE-UHFFFAOYSA-N
XLogP4.97
TPSA43.86 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.53
LogP ≤ 54.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[5-fluoro-2-(trifluoromethyl)phenyl]-(4-pentylpiperazin-1-yl)methanone
CID 174546049
2-(N-ethyl-4-phenylanilino)-1-[4-[5-fluoro-2-(trifluoromethyl)benzoyl]piperazin-1-yl]ethanone;hydrochloride
CID 69176119
[5-fluoro-2-(trifluoromethyl)phenyl]-[4-(1,2,4-triazin-3-yl)piperazin-1-yl]methanone
CID 53493507
2-(4-acetylpiperazin-1-yl)-5-fluorobenzaldehyde
CID 43312919
3-[4-[5-fluoro-2-(trifluoromethyl)benzoyl]piperazin-1-yl]-6-pentyl-5H-pyrrolo[3,4-b]pyridin-7-one
CID 91431980
6-[4-[5-fluoro-2-(trifluoromethyl)benzoyl]piperazin-1-yl]-N-pentylimidazo[1,2-b]pyridazine-2-carboxamide
CID 11691921
N-(2-cyclobutylethyl)-6-[4-[5-fluoro-2-(trifluoromethyl)benzoyl]piperazin-1-yl]pyridazine-3-carboxamide
CID 11294562
(2,5-difluorophenyl)-[4-(2-hydroxyphenyl)piperazin-1-yl]methanone
CID 78802706
[4-(2,3-dihydro-1-benzofuran-7-yl)piperazin-1-yl]-[4-fluoro-2-(trifluoromethyl)phenyl]methanone
CID 171513481
4-fluoro-2-[2-(trifluoromethyl)benzoyl]benzaldehyde
CID 90872795
aziridin-1-yl-(5-fluoro-2-iodophenyl)methanone
CID 130874927
[4-(1-ethylimidazol-2-yl)piperazin-1-yl]-[2-(trifluoromethyl)phenyl]methanone
CID 25284890

Frequently Asked Questions

What is the IUPAC name of 4-(diethylaminosulfanyl)-2-[4-[5-fluoro-2-(trifluoromethyl)benzoyl]piperazin-1-yl]benzaldehyde?
The IUPAC name of 4-(diethylaminosulfanyl)-2-[4-[5-fluoro-2-(trifluoromethyl)benzoyl]piperazin-1-yl]benzaldehyde (CID 166706554) is 4-(diethylaminosulfanyl)-2-[4-[5-fluoro-2-(trifluoromethyl)benzoyl]piperazin-1-yl]benzaldehyde.
What is the SMILES notation for 4-(diethylaminosulfanyl)-2-[4-[5-fluoro-2-(trifluoromethyl)benzoyl]piperazin-1-yl]benzaldehyde?
The canonical SMILES for 4-(diethylaminosulfanyl)-2-[4-[5-fluoro-2-(trifluoromethyl)benzoyl]piperazin-1-yl]benzaldehyde is CCN(CC)Sc1ccc(C=O)c(N2CCN(C(=O)c3cc(F)ccc3C(F)(F)F)CC2)c1.
What is the InChIKey of 4-(diethylaminosulfanyl)-2-[4-[5-fluoro-2-(trifluoromethyl)benzoyl]piperazin-1-yl]benzaldehyde?
The InChIKey is ORTITDZOPASIAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25F4N3O2S/c1-3-30(4-2)33-18-7-5-16(15-31)21(14-18)28-9-11-29(12-10-28)22(32)19-13-17(24)6-8-20(19)23(25,26)27/h5-8,13-15H,3-4,9-12H2,1-2H3.
What are the key properties of 4-(diethylaminosulfanyl)-2-[4-[5-fluoro-2-(trifluoromethyl)benzoyl]piperazin-1-yl]benzaldehyde?
4-(diethylaminosulfanyl)-2-[4-[5-fluoro-2-(trifluoromethyl)benzoyl]piperazin-1-yl]benzaldehyde has a molecular weight of 483.53 g/mol, XLogP of 4.97, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(diethylaminosulfanyl)-2-[4-[5-fluoro-2-(trifluoromethyl)benzoyl]piperazin-1-yl]benzaldehyde is sourced from PubChem (CID 166706554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).