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

C26H31ClF3N3O3 — CID 58118010

IUPAC1-[4-(4-chlorophenyl)piperazin-1-yl]-2-[4-[3-methyl-4-(trifluoromethoxy)anilino]cyclohexyl]oxyethanone
SMILESCc1cc(NC2CCC(OCC(=O)N3CCN(c4ccc(Cl)cc4)CC3)CC2)ccc1OC(F)(F)F
InChIInChI=1S/C26H31ClF3N3O3/c1-18-16-21(6-11-24(18)36-26(28,29)30)31-20-4-9-23(10-5-20)35-17-25(34)33-14-12-32(13-15-33)22-7-2-19(27)3-8-22/h2-3,6-8,11,16,20,23,31H,4-5,9-10,12-15,17H2,1H3
InChIKeyVZVKITWAAJRFGD-UHFFFAOYSA-N
MW526.00 g/mol
LogP5.64
Rot. Bonds7

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

1-[4-(4-chlorophenyl)piperazin-1-yl]-2-[4-[3-methyl-4-(trifluoromethoxy)anilino]cyclohexyl]oxyethanone (PubChem CID 58118010) has the molecular formula C26H31ClF3N3O3 and a molecular weight of 526.00 g/mol. Its IUPAC name is 1-[4-(4-chlorophenyl)piperazin-1-yl]-2-[4-[3-methyl-4-(trifluoromethoxy)anilino]cyclohexyl]oxyethanone.

Molecular Properties

Compound Name1-[4-(4-chlorophenyl)piperazin-1-yl]-2-[4-[3-methyl-4-(trifluoromethoxy)anilino]cyclohexyl]oxyethanone
PubChem CID58118010
Molecular FormulaC26H31ClF3N3O3
Molecular Weight526.00 g/mol
Exact Mass525.20
IUPAC Name1-[4-(4-chlorophenyl)piperazin-1-yl]-2-[4-[3-methyl-4-(trifluoromethoxy)anilino]cyclohexyl]oxyethanone
SMILESCc1cc(NC2CCC(OCC(=O)N3CCN(c4ccc(Cl)cc4)CC3)CC2)ccc1OC(F)(F)F
InChIInChI=1S/C26H31ClF3N3O3/c1-18-16-21(6-11-24(18)36-26(28,29)30)31-20-4-9-23(10-5-20)35-17-25(34)33-14-12-32(13-15-33)22-7-2-19(27)3-8-22/h2-3,6-8,11,16,20,23,31H,4-5,9-10,12-15,17H2,1H3
InChIKeyVZVKITWAAJRFGD-UHFFFAOYSA-N
XLogP5.64
TPSA54.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500526.00
LogP ≤ 55.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(4-chlorophenyl)piperazin-1-yl]-2-[4-[3-methyl-4-(trifluoromethoxy)anilino]cyclohexyl]oxyethanone?
The IUPAC name of 1-[4-(4-chlorophenyl)piperazin-1-yl]-2-[4-[3-methyl-4-(trifluoromethoxy)anilino]cyclohexyl]oxyethanone (CID 58118010) is 1-[4-(4-chlorophenyl)piperazin-1-yl]-2-[4-[3-methyl-4-(trifluoromethoxy)anilino]cyclohexyl]oxyethanone.
What is the SMILES notation for 1-[4-(4-chlorophenyl)piperazin-1-yl]-2-[4-[3-methyl-4-(trifluoromethoxy)anilino]cyclohexyl]oxyethanone?
The canonical SMILES for 1-[4-(4-chlorophenyl)piperazin-1-yl]-2-[4-[3-methyl-4-(trifluoromethoxy)anilino]cyclohexyl]oxyethanone is Cc1cc(NC2CCC(OCC(=O)N3CCN(c4ccc(Cl)cc4)CC3)CC2)ccc1OC(F)(F)F.
What is the InChIKey of 1-[4-(4-chlorophenyl)piperazin-1-yl]-2-[4-[3-methyl-4-(trifluoromethoxy)anilino]cyclohexyl]oxyethanone?
The InChIKey is VZVKITWAAJRFGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31ClF3N3O3/c1-18-16-21(6-11-24(18)36-26(28,29)30)31-20-4-9-23(10-5-20)35-17-25(34)33-14-12-32(13-15-33)22-7-2-19(27)3-8-22/h2-3,6-8,11,16,20,23,31H,4-5,9-10,12-15,17H2,1H3.
What are the key properties of 1-[4-(4-chlorophenyl)piperazin-1-yl]-2-[4-[3-methyl-4-(trifluoromethoxy)anilino]cyclohexyl]oxyethanone?
1-[4-(4-chlorophenyl)piperazin-1-yl]-2-[4-[3-methyl-4-(trifluoromethoxy)anilino]cyclohexyl]oxyethanone has a molecular weight of 526.00 g/mol, XLogP of 5.64, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(4-chlorophenyl)piperazin-1-yl]-2-[4-[3-methyl-4-(trifluoromethoxy)anilino]cyclohexyl]oxyethanone is sourced from PubChem (CID 58118010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).