2-(N-ethyl-4-phenylanilino)-1-[4-[5-fluoro-2-(trifluoromethyl)benzoyl]piperazin-1-yl]ethanone;hydrochloride

C28H28ClF4N3O2 — CID 69176119

IUPAC2-(N-ethyl-4-phenylanilino)-1-[4-[5-fluoro-2-(trifluoromethyl)benzoyl]piperazin-1-yl]ethanone;hydrochloride
SMILESCCN(CC(=O)N1CCN(C(=O)c2cc(F)ccc2C(F)(F)F)CC1)c1ccc(-c2ccccc2)cc1.Cl
InChIInChI=1S/C28H27F4N3O2.ClH/c1-2-33(23-11-8-21(9-12-23)20-6-4-3-5-7-20)19-26(36)34-14-16-35(17-15-34)27(37)24-18-22(29)10-13-25(24)28(30,31)32;/h3-13,18H,2,14-17,19H2,1H3;1H
InChIKeyNFYQVKLIQHAKCN-UHFFFAOYSA-N
MW550.00 g/mol
LogP5.74
Rot. Bonds6

About 2-(N-ethyl-4-phenylanilino)-1-[4-[5-fluoro-2-(trifluoromethyl)benzoyl]piperazin-1-yl]ethanone;hydrochloride

2-(N-ethyl-4-phenylanilino)-1-[4-[5-fluoro-2-(trifluoromethyl)benzoyl]piperazin-1-yl]ethanone;hydrochloride (PubChem CID 69176119) has the molecular formula C28H28ClF4N3O2 and a molecular weight of 550.00 g/mol. Its IUPAC name is 2-(N-ethyl-4-phenylanilino)-1-[4-[5-fluoro-2-(trifluoromethyl)benzoyl]piperazin-1-yl]ethanone;hydrochloride.

Molecular Properties

Compound Name2-(N-ethyl-4-phenylanilino)-1-[4-[5-fluoro-2-(trifluoromethyl)benzoyl]piperazin-1-yl]ethanone;hydrochloride
PubChem CID69176119
Molecular FormulaC28H28ClF4N3O2
Molecular Weight550.00 g/mol
Exact Mass549.18
IUPAC Name2-(N-ethyl-4-phenylanilino)-1-[4-[5-fluoro-2-(trifluoromethyl)benzoyl]piperazin-1-yl]ethanone;hydrochloride
SMILESCCN(CC(=O)N1CCN(C(=O)c2cc(F)ccc2C(F)(F)F)CC1)c1ccc(-c2ccccc2)cc1.Cl
InChIInChI=1S/C28H27F4N3O2.ClH/c1-2-33(23-11-8-21(9-12-23)20-6-4-3-5-7-20)19-26(36)34-14-16-35(17-15-34)27(37)24-18-22(29)10-13-25(24)28(30,31)32;/h3-13,18H,2,14-17,19H2,1H3;1H
InChIKeyNFYQVKLIQHAKCN-UHFFFAOYSA-N
XLogP5.74
TPSA43.86 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500550.00
LogP ≤ 55.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(N-ethyl-4-phenylanilino)-1-[4-[5-fluoro-2-(trifluoromethyl)benzoyl]piperazin-1-yl]ethanone;hydrochloride?
The IUPAC name of 2-(N-ethyl-4-phenylanilino)-1-[4-[5-fluoro-2-(trifluoromethyl)benzoyl]piperazin-1-yl]ethanone;hydrochloride (CID 69176119) is 2-(N-ethyl-4-phenylanilino)-1-[4-[5-fluoro-2-(trifluoromethyl)benzoyl]piperazin-1-yl]ethanone;hydrochloride.
What is the SMILES notation for 2-(N-ethyl-4-phenylanilino)-1-[4-[5-fluoro-2-(trifluoromethyl)benzoyl]piperazin-1-yl]ethanone;hydrochloride?
The canonical SMILES for 2-(N-ethyl-4-phenylanilino)-1-[4-[5-fluoro-2-(trifluoromethyl)benzoyl]piperazin-1-yl]ethanone;hydrochloride is CCN(CC(=O)N1CCN(C(=O)c2cc(F)ccc2C(F)(F)F)CC1)c1ccc(-c2ccccc2)cc1.Cl.
What is the InChIKey of 2-(N-ethyl-4-phenylanilino)-1-[4-[5-fluoro-2-(trifluoromethyl)benzoyl]piperazin-1-yl]ethanone;hydrochloride?
The InChIKey is NFYQVKLIQHAKCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27F4N3O2.ClH/c1-2-33(23-11-8-21(9-12-23)20-6-4-3-5-7-20)19-26(36)34-14-16-35(17-15-34)27(37)24-18-22(29)10-13-25(24)28(30,31)32;/h3-13,18H,2,14-17,19H2,1H3;1H.
What are the key properties of 2-(N-ethyl-4-phenylanilino)-1-[4-[5-fluoro-2-(trifluoromethyl)benzoyl]piperazin-1-yl]ethanone;hydrochloride?
2-(N-ethyl-4-phenylanilino)-1-[4-[5-fluoro-2-(trifluoromethyl)benzoyl]piperazin-1-yl]ethanone;hydrochloride has a molecular weight of 550.00 g/mol, XLogP of 5.74, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(N-ethyl-4-phenylanilino)-1-[4-[5-fluoro-2-(trifluoromethyl)benzoyl]piperazin-1-yl]ethanone;hydrochloride is sourced from PubChem (CID 69176119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).