1-[4-[4-chloro-3-(trifluoromethyl)phenyl]piperazin-1-yl]-2-[4-[4-methyl-3-(trifluoromethyl)anilino]cyclohexyl]oxyethanone

C27H30ClF6N3O2 — CID 58118379

IUPAC1-[4-[4-chloro-3-(trifluoromethyl)phenyl]piperazin-1-yl]-2-[4-[4-methyl-3-(trifluoromethyl)anilino]cyclohexyl]oxyethanone
SMILESCc1ccc(NC2CCC(OCC(=O)N3CCN(c4ccc(Cl)c(C(F)(F)F)c4)CC3)CC2)cc1C(F)(F)F
InChIInChI=1S/C27H30ClF6N3O2/c1-17-2-3-19(14-22(17)26(29,30)31)35-18-4-7-21(8-5-18)39-16-25(38)37-12-10-36(11-13-37)20-6-9-24(28)23(15-20)27(32,33)34/h2-3,6,9,14-15,18,21,35H,4-5,7-8,10-13,16H2,1H3
InChIKeyZVBHPHMEPUGQOX-UHFFFAOYSA-N
MW578.00 g/mol
LogP6.77
Rot. Bonds6

About 1-[4-[4-chloro-3-(trifluoromethyl)phenyl]piperazin-1-yl]-2-[4-[4-methyl-3-(trifluoromethyl)anilino]cyclohexyl]oxyethanone

1-[4-[4-chloro-3-(trifluoromethyl)phenyl]piperazin-1-yl]-2-[4-[4-methyl-3-(trifluoromethyl)anilino]cyclohexyl]oxyethanone (PubChem CID 58118379) has the molecular formula C27H30ClF6N3O2 and a molecular weight of 578.00 g/mol. Its IUPAC name is 1-[4-[4-chloro-3-(trifluoromethyl)phenyl]piperazin-1-yl]-2-[4-[4-methyl-3-(trifluoromethyl)anilino]cyclohexyl]oxyethanone.

Molecular Properties

Compound Name1-[4-[4-chloro-3-(trifluoromethyl)phenyl]piperazin-1-yl]-2-[4-[4-methyl-3-(trifluoromethyl)anilino]cyclohexyl]oxyethanone
PubChem CID58118379
Molecular FormulaC27H30ClF6N3O2
Molecular Weight578.00 g/mol
Exact Mass577.19
IUPAC Name1-[4-[4-chloro-3-(trifluoromethyl)phenyl]piperazin-1-yl]-2-[4-[4-methyl-3-(trifluoromethyl)anilino]cyclohexyl]oxyethanone
SMILESCc1ccc(NC2CCC(OCC(=O)N3CCN(c4ccc(Cl)c(C(F)(F)F)c4)CC3)CC2)cc1C(F)(F)F
InChIInChI=1S/C27H30ClF6N3O2/c1-17-2-3-19(14-22(17)26(29,30)31)35-18-4-7-21(8-5-18)39-16-25(38)37-12-10-36(11-13-37)20-6-9-24(28)23(15-20)27(32,33)34/h2-3,6,9,14-15,18,21,35H,4-5,7-8,10-13,16H2,1H3
InChIKeyZVBHPHMEPUGQOX-UHFFFAOYSA-N
XLogP6.77
TPSA44.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500578.00
LogP ≤ 56.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-chloro-3-(trifluoromethyl)phenyl]piperazin-1-yl]-2-[4-[4-methyl-3-(trifluoromethyl)anilino]cyclohexyl]oxyethanone?
The IUPAC name of 1-[4-[4-chloro-3-(trifluoromethyl)phenyl]piperazin-1-yl]-2-[4-[4-methyl-3-(trifluoromethyl)anilino]cyclohexyl]oxyethanone (CID 58118379) is 1-[4-[4-chloro-3-(trifluoromethyl)phenyl]piperazin-1-yl]-2-[4-[4-methyl-3-(trifluoromethyl)anilino]cyclohexyl]oxyethanone.
What is the SMILES notation for 1-[4-[4-chloro-3-(trifluoromethyl)phenyl]piperazin-1-yl]-2-[4-[4-methyl-3-(trifluoromethyl)anilino]cyclohexyl]oxyethanone?
The canonical SMILES for 1-[4-[4-chloro-3-(trifluoromethyl)phenyl]piperazin-1-yl]-2-[4-[4-methyl-3-(trifluoromethyl)anilino]cyclohexyl]oxyethanone is Cc1ccc(NC2CCC(OCC(=O)N3CCN(c4ccc(Cl)c(C(F)(F)F)c4)CC3)CC2)cc1C(F)(F)F.
What is the InChIKey of 1-[4-[4-chloro-3-(trifluoromethyl)phenyl]piperazin-1-yl]-2-[4-[4-methyl-3-(trifluoromethyl)anilino]cyclohexyl]oxyethanone?
The InChIKey is ZVBHPHMEPUGQOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30ClF6N3O2/c1-17-2-3-19(14-22(17)26(29,30)31)35-18-4-7-21(8-5-18)39-16-25(38)37-12-10-36(11-13-37)20-6-9-24(28)23(15-20)27(32,33)34/h2-3,6,9,14-15,18,21,35H,4-5,7-8,10-13,16H2,1H3.
What are the key properties of 1-[4-[4-chloro-3-(trifluoromethyl)phenyl]piperazin-1-yl]-2-[4-[4-methyl-3-(trifluoromethyl)anilino]cyclohexyl]oxyethanone?
1-[4-[4-chloro-3-(trifluoromethyl)phenyl]piperazin-1-yl]-2-[4-[4-methyl-3-(trifluoromethyl)anilino]cyclohexyl]oxyethanone has a molecular weight of 578.00 g/mol, XLogP of 6.77, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[4-chloro-3-(trifluoromethyl)phenyl]piperazin-1-yl]-2-[4-[4-methyl-3-(trifluoromethyl)anilino]cyclohexyl]oxyethanone is sourced from PubChem (CID 58118379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).