1-[4-(4-methylphenyl)piperazin-1-yl]-2-[4-[4-(trifluoromethoxy)-3-(trifluoromethyl)anilino]cyclohexyl]oxyethanone

C27H31F6N3O3 — CID 58118042

IUPAC1-[4-(4-methylphenyl)piperazin-1-yl]-2-[4-[4-(trifluoromethoxy)-3-(trifluoromethyl)anilino]cyclohexyl]oxyethanone
SMILESCc1ccc(N2CCN(C(=O)COC3CCC(Nc4ccc(OC(F)(F)F)c(C(F)(F)F)c4)CC3)CC2)cc1
InChIInChI=1S/C27H31F6N3O3/c1-18-2-7-21(8-3-18)35-12-14-36(15-13-35)25(37)17-38-22-9-4-19(5-10-22)34-20-6-11-24(39-27(31,32)33)23(16-20)26(28,29)30/h2-3,6-8,11,16,19,22,34H,4-5,9-10,12-15,17H2,1H3
InChIKeySMWXQQGVYIUGOR-UHFFFAOYSA-N
MW559.55 g/mol
LogP6.00
Rot. Bonds7

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

1-[4-(4-methylphenyl)piperazin-1-yl]-2-[4-[4-(trifluoromethoxy)-3-(trifluoromethyl)anilino]cyclohexyl]oxyethanone (PubChem CID 58118042) has the molecular formula C27H31F6N3O3 and a molecular weight of 559.55 g/mol. Its IUPAC name is 1-[4-(4-methylphenyl)piperazin-1-yl]-2-[4-[4-(trifluoromethoxy)-3-(trifluoromethyl)anilino]cyclohexyl]oxyethanone.

Molecular Properties

Compound Name1-[4-(4-methylphenyl)piperazin-1-yl]-2-[4-[4-(trifluoromethoxy)-3-(trifluoromethyl)anilino]cyclohexyl]oxyethanone
PubChem CID58118042
Molecular FormulaC27H31F6N3O3
Molecular Weight559.55 g/mol
Exact Mass559.23
IUPAC Name1-[4-(4-methylphenyl)piperazin-1-yl]-2-[4-[4-(trifluoromethoxy)-3-(trifluoromethyl)anilino]cyclohexyl]oxyethanone
SMILESCc1ccc(N2CCN(C(=O)COC3CCC(Nc4ccc(OC(F)(F)F)c(C(F)(F)F)c4)CC3)CC2)cc1
InChIInChI=1S/C27H31F6N3O3/c1-18-2-7-21(8-3-18)35-12-14-36(15-13-35)25(37)17-38-22-9-4-19(5-10-22)34-20-6-11-24(39-27(31,32)33)23(16-20)26(28,29)30/h2-3,6-8,11,16,19,22,34H,4-5,9-10,12-15,17H2,1H3
InChIKeySMWXQQGVYIUGOR-UHFFFAOYSA-N
XLogP6.00
TPSA54.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500559.55
LogP ≤ 56.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(4-methylphenyl)piperazin-1-yl]-2-[4-[4-(trifluoromethoxy)-3-(trifluoromethyl)anilino]cyclohexyl]oxyethanone?
The IUPAC name of 1-[4-(4-methylphenyl)piperazin-1-yl]-2-[4-[4-(trifluoromethoxy)-3-(trifluoromethyl)anilino]cyclohexyl]oxyethanone (CID 58118042) is 1-[4-(4-methylphenyl)piperazin-1-yl]-2-[4-[4-(trifluoromethoxy)-3-(trifluoromethyl)anilino]cyclohexyl]oxyethanone.
What is the SMILES notation for 1-[4-(4-methylphenyl)piperazin-1-yl]-2-[4-[4-(trifluoromethoxy)-3-(trifluoromethyl)anilino]cyclohexyl]oxyethanone?
The canonical SMILES for 1-[4-(4-methylphenyl)piperazin-1-yl]-2-[4-[4-(trifluoromethoxy)-3-(trifluoromethyl)anilino]cyclohexyl]oxyethanone is Cc1ccc(N2CCN(C(=O)COC3CCC(Nc4ccc(OC(F)(F)F)c(C(F)(F)F)c4)CC3)CC2)cc1.
What is the InChIKey of 1-[4-(4-methylphenyl)piperazin-1-yl]-2-[4-[4-(trifluoromethoxy)-3-(trifluoromethyl)anilino]cyclohexyl]oxyethanone?
The InChIKey is SMWXQQGVYIUGOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31F6N3O3/c1-18-2-7-21(8-3-18)35-12-14-36(15-13-35)25(37)17-38-22-9-4-19(5-10-22)34-20-6-11-24(39-27(31,32)33)23(16-20)26(28,29)30/h2-3,6-8,11,16,19,22,34H,4-5,9-10,12-15,17H2,1H3.
What are the key properties of 1-[4-(4-methylphenyl)piperazin-1-yl]-2-[4-[4-(trifluoromethoxy)-3-(trifluoromethyl)anilino]cyclohexyl]oxyethanone?
1-[4-(4-methylphenyl)piperazin-1-yl]-2-[4-[4-(trifluoromethoxy)-3-(trifluoromethyl)anilino]cyclohexyl]oxyethanone has a molecular weight of 559.55 g/mol, XLogP of 6.00, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(4-methylphenyl)piperazin-1-yl]-2-[4-[4-(trifluoromethoxy)-3-(trifluoromethyl)anilino]cyclohexyl]oxyethanone is sourced from PubChem (CID 58118042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).