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

C26H31ClF3N3O2 — CID 58118347

IUPAC2-[4-[4-chloro-3-(trifluoromethyl)anilino]cyclohexyl]oxy-1-[4-(4-methylphenyl)piperazin-1-yl]ethanone
SMILESCc1ccc(N2CCN(C(=O)COC3CCC(Nc4ccc(Cl)c(C(F)(F)F)c4)CC3)CC2)cc1
InChIInChI=1S/C26H31ClF3N3O2/c1-18-2-7-21(8-3-18)32-12-14-33(15-13-32)25(34)17-35-22-9-4-19(5-10-22)31-20-6-11-24(27)23(16-20)26(28,29)30/h2-3,6-8,11,16,19,22,31H,4-5,9-10,12-15,17H2,1H3
InChIKeySUMSCYVBFDIGRA-UHFFFAOYSA-N
MW510.00 g/mol
LogP5.76
Rot. Bonds6

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

2-[4-[4-chloro-3-(trifluoromethyl)anilino]cyclohexyl]oxy-1-[4-(4-methylphenyl)piperazin-1-yl]ethanone (PubChem CID 58118347) has the molecular formula C26H31ClF3N3O2 and a molecular weight of 510.00 g/mol. Its IUPAC name is 2-[4-[4-chloro-3-(trifluoromethyl)anilino]cyclohexyl]oxy-1-[4-(4-methylphenyl)piperazin-1-yl]ethanone.

Molecular Properties

Compound Name2-[4-[4-chloro-3-(trifluoromethyl)anilino]cyclohexyl]oxy-1-[4-(4-methylphenyl)piperazin-1-yl]ethanone
PubChem CID58118347
Molecular FormulaC26H31ClF3N3O2
Molecular Weight510.00 g/mol
Exact Mass509.21
IUPAC Name2-[4-[4-chloro-3-(trifluoromethyl)anilino]cyclohexyl]oxy-1-[4-(4-methylphenyl)piperazin-1-yl]ethanone
SMILESCc1ccc(N2CCN(C(=O)COC3CCC(Nc4ccc(Cl)c(C(F)(F)F)c4)CC3)CC2)cc1
InChIInChI=1S/C26H31ClF3N3O2/c1-18-2-7-21(8-3-18)32-12-14-33(15-13-32)25(34)17-35-22-9-4-19(5-10-22)31-20-6-11-24(27)23(16-20)26(28,29)30/h2-3,6-8,11,16,19,22,31H,4-5,9-10,12-15,17H2,1H3
InChIKeySUMSCYVBFDIGRA-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

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-chloro-3-(trifluoromethyl)anilino]cyclohexyl]oxy-1-[4-(4-methylphenyl)piperazin-1-yl]ethanone?
The IUPAC name of 2-[4-[4-chloro-3-(trifluoromethyl)anilino]cyclohexyl]oxy-1-[4-(4-methylphenyl)piperazin-1-yl]ethanone (CID 58118347) is 2-[4-[4-chloro-3-(trifluoromethyl)anilino]cyclohexyl]oxy-1-[4-(4-methylphenyl)piperazin-1-yl]ethanone.
What is the SMILES notation for 2-[4-[4-chloro-3-(trifluoromethyl)anilino]cyclohexyl]oxy-1-[4-(4-methylphenyl)piperazin-1-yl]ethanone?
The canonical SMILES for 2-[4-[4-chloro-3-(trifluoromethyl)anilino]cyclohexyl]oxy-1-[4-(4-methylphenyl)piperazin-1-yl]ethanone is Cc1ccc(N2CCN(C(=O)COC3CCC(Nc4ccc(Cl)c(C(F)(F)F)c4)CC3)CC2)cc1.
What is the InChIKey of 2-[4-[4-chloro-3-(trifluoromethyl)anilino]cyclohexyl]oxy-1-[4-(4-methylphenyl)piperazin-1-yl]ethanone?
The InChIKey is SUMSCYVBFDIGRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31ClF3N3O2/c1-18-2-7-21(8-3-18)32-12-14-33(15-13-32)25(34)17-35-22-9-4-19(5-10-22)31-20-6-11-24(27)23(16-20)26(28,29)30/h2-3,6-8,11,16,19,22,31H,4-5,9-10,12-15,17H2,1H3.
What are the key properties of 2-[4-[4-chloro-3-(trifluoromethyl)anilino]cyclohexyl]oxy-1-[4-(4-methylphenyl)piperazin-1-yl]ethanone?
2-[4-[4-chloro-3-(trifluoromethyl)anilino]cyclohexyl]oxy-1-[4-(4-methylphenyl)piperazin-1-yl]ethanone 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 2-[4-[4-chloro-3-(trifluoromethyl)anilino]cyclohexyl]oxy-1-[4-(4-methylphenyl)piperazin-1-yl]ethanone is sourced from PubChem (CID 58118347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).