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

C27H32ClF3N2O2 — CID 58118176

IUPAC1-[4-(4-chlorophenyl)piperidin-1-yl]-2-[4-[4-methyl-3-(trifluoromethyl)anilino]cyclohexyl]oxyethanone
SMILESCc1ccc(NC2CCC(OCC(=O)N3CCC(c4ccc(Cl)cc4)CC3)CC2)cc1C(F)(F)F
InChIInChI=1S/C27H32ClF3N2O2/c1-18-2-7-23(16-25(18)27(29,30)31)32-22-8-10-24(11-9-22)35-17-26(34)33-14-12-20(13-15-33)19-3-5-21(28)6-4-19/h2-7,16,20,22,24,32H,8-15,17H2,1H3
InChIKeyRTZHSWXSYFZBMK-UHFFFAOYSA-N
MW509.01 g/mol
LogP6.81
Rot. Bonds6

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

1-[4-(4-chlorophenyl)piperidin-1-yl]-2-[4-[4-methyl-3-(trifluoromethyl)anilino]cyclohexyl]oxyethanone (PubChem CID 58118176) has the molecular formula C27H32ClF3N2O2 and a molecular weight of 509.01 g/mol. Its IUPAC name is 1-[4-(4-chlorophenyl)piperidin-1-yl]-2-[4-[4-methyl-3-(trifluoromethyl)anilino]cyclohexyl]oxyethanone.

Molecular Properties

Compound Name1-[4-(4-chlorophenyl)piperidin-1-yl]-2-[4-[4-methyl-3-(trifluoromethyl)anilino]cyclohexyl]oxyethanone
PubChem CID58118176
Molecular FormulaC27H32ClF3N2O2
Molecular Weight509.01 g/mol
Exact Mass508.21
IUPAC Name1-[4-(4-chlorophenyl)piperidin-1-yl]-2-[4-[4-methyl-3-(trifluoromethyl)anilino]cyclohexyl]oxyethanone
SMILESCc1ccc(NC2CCC(OCC(=O)N3CCC(c4ccc(Cl)cc4)CC3)CC2)cc1C(F)(F)F
InChIInChI=1S/C27H32ClF3N2O2/c1-18-2-7-23(16-25(18)27(29,30)31)32-22-8-10-24(11-9-22)35-17-26(34)33-14-12-20(13-15-33)19-3-5-21(28)6-4-19/h2-7,16,20,22,24,32H,8-15,17H2,1H3
InChIKeyRTZHSWXSYFZBMK-UHFFFAOYSA-N
XLogP6.81
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500509.01
LogP ≤ 56.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(4-chlorophenyl)piperidin-1-yl]-2-[4-[4-methyl-3-(trifluoromethyl)anilino]cyclohexyl]oxyethanone?
The IUPAC name of 1-[4-(4-chlorophenyl)piperidin-1-yl]-2-[4-[4-methyl-3-(trifluoromethyl)anilino]cyclohexyl]oxyethanone (CID 58118176) is 1-[4-(4-chlorophenyl)piperidin-1-yl]-2-[4-[4-methyl-3-(trifluoromethyl)anilino]cyclohexyl]oxyethanone.
What is the SMILES notation for 1-[4-(4-chlorophenyl)piperidin-1-yl]-2-[4-[4-methyl-3-(trifluoromethyl)anilino]cyclohexyl]oxyethanone?
The canonical SMILES for 1-[4-(4-chlorophenyl)piperidin-1-yl]-2-[4-[4-methyl-3-(trifluoromethyl)anilino]cyclohexyl]oxyethanone is Cc1ccc(NC2CCC(OCC(=O)N3CCC(c4ccc(Cl)cc4)CC3)CC2)cc1C(F)(F)F.
What is the InChIKey of 1-[4-(4-chlorophenyl)piperidin-1-yl]-2-[4-[4-methyl-3-(trifluoromethyl)anilino]cyclohexyl]oxyethanone?
The InChIKey is RTZHSWXSYFZBMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32ClF3N2O2/c1-18-2-7-23(16-25(18)27(29,30)31)32-22-8-10-24(11-9-22)35-17-26(34)33-14-12-20(13-15-33)19-3-5-21(28)6-4-19/h2-7,16,20,22,24,32H,8-15,17H2,1H3.
What are the key properties of 1-[4-(4-chlorophenyl)piperidin-1-yl]-2-[4-[4-methyl-3-(trifluoromethyl)anilino]cyclohexyl]oxyethanone?
1-[4-(4-chlorophenyl)piperidin-1-yl]-2-[4-[4-methyl-3-(trifluoromethyl)anilino]cyclohexyl]oxyethanone has a molecular weight of 509.01 g/mol, XLogP of 6.81, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(4-chlorophenyl)piperidin-1-yl]-2-[4-[4-methyl-3-(trifluoromethyl)anilino]cyclohexyl]oxyethanone is sourced from PubChem (CID 58118176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).