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

C26H31ClF3N3O2 — CID 58117992

IUPAC1-[4-(3-chlorophenyl)piperazin-1-yl]-2-[4-[4-methyl-3-(trifluoromethyl)anilino]cyclohexyl]oxyethanone
SMILESCc1ccc(NC2CCC(OCC(=O)N3CCN(c4cccc(Cl)c4)CC3)CC2)cc1C(F)(F)F
InChIInChI=1S/C26H31ClF3N3O2/c1-18-5-6-21(16-24(18)26(28,29)30)31-20-7-9-23(10-8-20)35-17-25(34)33-13-11-32(12-14-33)22-4-2-3-19(27)15-22/h2-6,15-16,20,23,31H,7-14,17H2,1H3
InChIKeyOGCGOHLPSFUMRU-UHFFFAOYSA-N
MW510.00 g/mol
LogP5.76
Rot. Bonds6

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

1-[4-(3-chlorophenyl)piperazin-1-yl]-2-[4-[4-methyl-3-(trifluoromethyl)anilino]cyclohexyl]oxyethanone (PubChem CID 58117992) has the molecular formula C26H31ClF3N3O2 and a molecular weight of 510.00 g/mol. Its IUPAC name is 1-[4-(3-chlorophenyl)piperazin-1-yl]-2-[4-[4-methyl-3-(trifluoromethyl)anilino]cyclohexyl]oxyethanone.

Molecular Properties

Compound Name1-[4-(3-chlorophenyl)piperazin-1-yl]-2-[4-[4-methyl-3-(trifluoromethyl)anilino]cyclohexyl]oxyethanone
PubChem CID58117992
Molecular FormulaC26H31ClF3N3O2
Molecular Weight510.00 g/mol
Exact Mass509.21
IUPAC Name1-[4-(3-chlorophenyl)piperazin-1-yl]-2-[4-[4-methyl-3-(trifluoromethyl)anilino]cyclohexyl]oxyethanone
SMILESCc1ccc(NC2CCC(OCC(=O)N3CCN(c4cccc(Cl)c4)CC3)CC2)cc1C(F)(F)F
InChIInChI=1S/C26H31ClF3N3O2/c1-18-5-6-21(16-24(18)26(28,29)30)31-20-7-9-23(10-8-20)35-17-25(34)33-13-11-32(12-14-33)22-4-2-3-19(27)15-22/h2-6,15-16,20,23,31H,7-14,17H2,1H3
InChIKeyOGCGOHLPSFUMRU-UHFFFAOYSA-N
XLogP5.76
TPSA44.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500510.00
LogP ≤ 55.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(3-chlorophenyl)piperazin-1-yl]-2-[4-[4-methyl-3-(trifluoromethyl)anilino]cyclohexyl]oxyethanone?
The IUPAC name of 1-[4-(3-chlorophenyl)piperazin-1-yl]-2-[4-[4-methyl-3-(trifluoromethyl)anilino]cyclohexyl]oxyethanone (CID 58117992) is 1-[4-(3-chlorophenyl)piperazin-1-yl]-2-[4-[4-methyl-3-(trifluoromethyl)anilino]cyclohexyl]oxyethanone.
What is the SMILES notation for 1-[4-(3-chlorophenyl)piperazin-1-yl]-2-[4-[4-methyl-3-(trifluoromethyl)anilino]cyclohexyl]oxyethanone?
The canonical SMILES for 1-[4-(3-chlorophenyl)piperazin-1-yl]-2-[4-[4-methyl-3-(trifluoromethyl)anilino]cyclohexyl]oxyethanone is Cc1ccc(NC2CCC(OCC(=O)N3CCN(c4cccc(Cl)c4)CC3)CC2)cc1C(F)(F)F.
What is the InChIKey of 1-[4-(3-chlorophenyl)piperazin-1-yl]-2-[4-[4-methyl-3-(trifluoromethyl)anilino]cyclohexyl]oxyethanone?
The InChIKey is OGCGOHLPSFUMRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31ClF3N3O2/c1-18-5-6-21(16-24(18)26(28,29)30)31-20-7-9-23(10-8-20)35-17-25(34)33-13-11-32(12-14-33)22-4-2-3-19(27)15-22/h2-6,15-16,20,23,31H,7-14,17H2,1H3.
What are the key properties of 1-[4-(3-chlorophenyl)piperazin-1-yl]-2-[4-[4-methyl-3-(trifluoromethyl)anilino]cyclohexyl]oxyethanone?
1-[4-(3-chlorophenyl)piperazin-1-yl]-2-[4-[4-methyl-3-(trifluoromethyl)anilino]cyclohexyl]oxyethanone has a molecular weight of 510.00 g/mol, XLogP of 5.76, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(3-chlorophenyl)piperazin-1-yl]-2-[4-[4-methyl-3-(trifluoromethyl)anilino]cyclohexyl]oxyethanone is sourced from PubChem (CID 58117992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).