acetic acid;(4-chlorophenyl)-[3-[2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]phenyl]methanone

C28H28ClF3N2O3 — CID 70606951

IUPACacetic acid;(4-chlorophenyl)-[3-[2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]phenyl]methanone
SMILESCC(=O)O.O=C(c1ccc(Cl)cc1)c1cccc(CCN2CCN(c3cccc(C(F)(F)F)c3)CC2)c1
InChIInChI=1S/C26H24ClF3N2O.C2H4O2/c27-23-9-7-20(8-10-23)25(33)21-4-1-3-19(17-21)11-12-31-13-15-32(16-14-31)24-6-2-5-22(18-24)26(28,29)30;1-2(3)4/h1-10,17-18H,11-16H2;1H3,(H,3,4)
InChIKeyJOBLFSHPTXFVML-UHFFFAOYSA-N
MW532.99 g/mol
LogP6.05
Rot. Bonds6

About acetic acid;(4-chlorophenyl)-[3-[2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]phenyl]methanone

acetic acid;(4-chlorophenyl)-[3-[2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]phenyl]methanone (PubChem CID 70606951) has the molecular formula C28H28ClF3N2O3 and a molecular weight of 532.99 g/mol. Its IUPAC name is acetic acid;(4-chlorophenyl)-[3-[2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]phenyl]methanone.

Molecular Properties

Compound Nameacetic acid;(4-chlorophenyl)-[3-[2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]phenyl]methanone
PubChem CID70606951
Molecular FormulaC28H28ClF3N2O3
Molecular Weight532.99 g/mol
Exact Mass532.17
IUPAC Nameacetic acid;(4-chlorophenyl)-[3-[2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]phenyl]methanone
SMILESCC(=O)O.O=C(c1ccc(Cl)cc1)c1cccc(CCN2CCN(c3cccc(C(F)(F)F)c3)CC2)c1
InChIInChI=1S/C26H24ClF3N2O.C2H4O2/c27-23-9-7-20(8-10-23)25(33)21-4-1-3-19(17-21)11-12-31-13-15-32(16-14-31)24-6-2-5-22(18-24)26(28,29)30;1-2(3)4/h1-10,17-18H,11-16H2;1H3,(H,3,4)
InChIKeyJOBLFSHPTXFVML-UHFFFAOYSA-N
XLogP6.05
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500532.99
LogP ≤ 56.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze acetic acid;(4-chlorophenyl)-[3-[2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]phenyl]methanone with MolForge

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Related Compounds

1-(2-phenylethyl)-4-[3-(trifluoromethyl)phenyl]piperazine;hydrochloride
CID 76852194
(4Z)-4-hydroxyimino-4-[4-[2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]phenyl]butanoic acid
CID 88608475
oxalic acid;3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propan-1-amine
CID 163332625
(Z)-but-2-enedioic acid;N-[2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]acetamide
CID 15942812
4-[2-[3-(trifluoromethyl)phenyl]ethyl]piperazine-1-carboxylic acid
CID 67357875
1-(2-bromoethyl)-4-[3-(trifluoromethyl)phenyl]piperazine
CID 61287958
acetyl-diphenyl-[2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]azanium;hydrochloride
CID 70555088
3,4-dichloro-N-[2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]benzamide
CID 162364737
phenyl-[1-[3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propyl]triazol-4-yl]methanone
CID 11048500
4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]butan-1-ol;hydrochloride
CID 71757707
1-hexyl-4-[3-(trifluoromethyl)phenyl]piperazine
CID 3317565
1-[4-[2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]cyclohexyl]ethanone
CID 157343351

Frequently Asked Questions

What is the IUPAC name of acetic acid;(4-chlorophenyl)-[3-[2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]phenyl]methanone?
The IUPAC name of acetic acid;(4-chlorophenyl)-[3-[2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]phenyl]methanone (CID 70606951) is acetic acid;(4-chlorophenyl)-[3-[2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]phenyl]methanone.
What is the SMILES notation for acetic acid;(4-chlorophenyl)-[3-[2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]phenyl]methanone?
The canonical SMILES for acetic acid;(4-chlorophenyl)-[3-[2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]phenyl]methanone is CC(=O)O.O=C(c1ccc(Cl)cc1)c1cccc(CCN2CCN(c3cccc(C(F)(F)F)c3)CC2)c1.
What is the InChIKey of acetic acid;(4-chlorophenyl)-[3-[2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]phenyl]methanone?
The InChIKey is JOBLFSHPTXFVML-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24ClF3N2O.C2H4O2/c27-23-9-7-20(8-10-23)25(33)21-4-1-3-19(17-21)11-12-31-13-15-32(16-14-31)24-6-2-5-22(18-24)26(28,29)30;1-2(3)4/h1-10,17-18H,11-16H2;1H3,(H,3,4).
What are the key properties of acetic acid;(4-chlorophenyl)-[3-[2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]phenyl]methanone?
acetic acid;(4-chlorophenyl)-[3-[2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]phenyl]methanone has a molecular weight of 532.99 g/mol, XLogP of 6.05, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for acetic acid;(4-chlorophenyl)-[3-[2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]phenyl]methanone is sourced from PubChem (CID 70606951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).