2-[4-[4-chloro-3-(trifluoromethyl)anilino]cyclohexyl]oxy-1-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]ethanone;ethane

C28H34ClF6N3O2 — CID 144994176

IUPAC2-[4-[4-chloro-3-(trifluoromethyl)anilino]cyclohexyl]oxy-1-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]ethanone;ethane
SMILESCC.O=C(COC1CCC(Nc2ccc(Cl)c(C(F)(F)F)c2)CC1)N1CCN(c2ccc(C(F)(F)F)cc2)CC1
InChIInChI=1S/C26H28ClF6N3O2.C2H6/c27-23-10-5-19(15-22(23)26(31,32)33)34-18-3-8-21(9-4-18)38-16-24(37)36-13-11-35(12-14-36)20-6-1-17(2-7-20)25(28,29)30;1-2/h1-2,5-7,10,15,18,21,34H,3-4,8-9,11-14,16H2;1-2H3
InChIKeyONTMKMAXXOEVBF-UHFFFAOYSA-N
MW594.04 g/mol
LogP7.49
Rot. Bonds6

About 2-[4-[4-chloro-3-(trifluoromethyl)anilino]cyclohexyl]oxy-1-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]ethanone;ethane

2-[4-[4-chloro-3-(trifluoromethyl)anilino]cyclohexyl]oxy-1-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]ethanone;ethane (PubChem CID 144994176) has the molecular formula C28H34ClF6N3O2 and a molecular weight of 594.04 g/mol. Its IUPAC name is 2-[4-[4-chloro-3-(trifluoromethyl)anilino]cyclohexyl]oxy-1-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]ethanone;ethane.

Molecular Properties

Compound Name2-[4-[4-chloro-3-(trifluoromethyl)anilino]cyclohexyl]oxy-1-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]ethanone;ethane
PubChem CID144994176
Molecular FormulaC28H34ClF6N3O2
Molecular Weight594.04 g/mol
Exact Mass593.22
IUPAC Name2-[4-[4-chloro-3-(trifluoromethyl)anilino]cyclohexyl]oxy-1-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]ethanone;ethane
SMILESCC.O=C(COC1CCC(Nc2ccc(Cl)c(C(F)(F)F)c2)CC1)N1CCN(c2ccc(C(F)(F)F)cc2)CC1
InChIInChI=1S/C26H28ClF6N3O2.C2H6/c27-23-10-5-19(15-22(23)26(31,32)33)34-18-3-8-21(9-4-18)38-16-24(37)36-13-11-35(12-14-36)20-6-1-17(2-7-20)25(28,29)30;1-2/h1-2,5-7,10,15,18,21,34H,3-4,8-9,11-14,16H2;1-2H3
InChIKeyONTMKMAXXOEVBF-UHFFFAOYSA-N
XLogP7.49
TPSA44.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500594.04
LogP ≤ 57.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

US9789100, Example 16
CID 139208335
1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-[(E)-3-(2,6-dimethylmorpholin-4-yl)-3-oxoprop-1-enyl]phenyl]urea
CID 90676449
2-[4-chloro-3-(trifluoromethyl)anilino]-N-(4-morpholin-4-ylphenyl)acetamide
CID 2506743
1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-[(E)-4-(2,6-dimethylmorpholin-4-yl)-4-oxobut-2-en-2-yl]phenyl]urea
CID 90676459
[2-(Methylamino)-2-oxoethyl] 4-[4-chloro-3-(trifluoromethyl)phenyl]piperazine-1-carboxylate
CID 11372401
1-[4-(4-Chloro-2-fluoro-phenyl)-piperazin-1-yl]-2-[trans-4-(4-nitro-3-trifluoromethyl-phenylamino)-cyclohexyloxy]-ethanone
CID 44193825
4-[[4-[2-[4-(4-Chlorophenyl)piperazin-1-yl]-2-oxoethoxy]cyclohexyl]amino]-2-(trifluoromethyl)benzonitrile
CID 44194321
2-[4-[4-Chloro-3-(trifluoromethyl)anilino]cyclohexyl]oxy-1-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]ethanone
CID 44194612
1-[4-(4-Chlorophenyl)piperazin-1-yl]-2-[4-[4-chloro-3-(trifluoromethyl)anilino]cyclohexyl]oxyethanone
CID 44194694
1-[4-(4-Tert-butylphenyl)piperazin-1-yl]-2-[4-[4-chloro-3-(trifluoromethyl)anilino]cyclohexyl]oxyethanone
CID 44194695
1-[4-(3-Chlorophenyl)piperazin-1-yl]-2-[4-[4-nitro-3-(trifluoromethyl)anilino]cyclohexyl]oxyethanone
CID 44195066
1-[4-[4-Chloro-3-(trifluoromethyl)phenyl]piperazin-1-yl]-2-[4-[4-nitro-3-(trifluoromethyl)anilino]cyclohexyl]oxyethanone
CID 44195068

Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-chloro-3-(trifluoromethyl)anilino]cyclohexyl]oxy-1-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]ethanone;ethane?
The IUPAC name of 2-[4-[4-chloro-3-(trifluoromethyl)anilino]cyclohexyl]oxy-1-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]ethanone;ethane (CID 144994176) is 2-[4-[4-chloro-3-(trifluoromethyl)anilino]cyclohexyl]oxy-1-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]ethanone;ethane.
What is the SMILES notation for 2-[4-[4-chloro-3-(trifluoromethyl)anilino]cyclohexyl]oxy-1-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]ethanone;ethane?
The canonical SMILES for 2-[4-[4-chloro-3-(trifluoromethyl)anilino]cyclohexyl]oxy-1-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]ethanone;ethane is CC.O=C(COC1CCC(Nc2ccc(Cl)c(C(F)(F)F)c2)CC1)N1CCN(c2ccc(C(F)(F)F)cc2)CC1.
What is the InChIKey of 2-[4-[4-chloro-3-(trifluoromethyl)anilino]cyclohexyl]oxy-1-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]ethanone;ethane?
The InChIKey is ONTMKMAXXOEVBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28ClF6N3O2.C2H6/c27-23-10-5-19(15-22(23)26(31,32)33)34-18-3-8-21(9-4-18)38-16-24(37)36-13-11-35(12-14-36)20-6-1-17(2-7-20)25(28,29)30;1-2/h1-2,5-7,10,15,18,21,34H,3-4,8-9,11-14,16H2;1-2H3.
What are the key properties of 2-[4-[4-chloro-3-(trifluoromethyl)anilino]cyclohexyl]oxy-1-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]ethanone;ethane?
2-[4-[4-chloro-3-(trifluoromethyl)anilino]cyclohexyl]oxy-1-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]ethanone;ethane has a molecular weight of 594.04 g/mol, XLogP of 7.49, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-chloro-3-(trifluoromethyl)anilino]cyclohexyl]oxy-1-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]ethanone;ethane is sourced from PubChem (CID 144994176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).