(4-cyclohexylphenyl)-[4-[3-(2,2,2-trifluoroethoxy)propyl]piperazin-1-yl]methanone

C22H31F3N2O2 — CID 60587478

IUPAC(4-cyclohexylphenyl)-[4-[3-(2,2,2-trifluoroethoxy)propyl]piperazin-1-yl]methanone
SMILESO=C(c1ccc(C2CCCCC2)cc1)N1CCN(CCCOCC(F)(F)F)CC1
InChIInChI=1S/C22H31F3N2O2/c23-22(24,25)17-29-16-4-11-26-12-14-27(15-13-26)21(28)20-9-7-19(8-10-20)18-5-2-1-3-6-18/h7-10,18H,1-6,11-17H2
InChIKeyXBGKRHWQTBWNJT-UHFFFAOYSA-N
MW412.50 g/mol
LogP4.46
Rot. Bonds7

About (4-cyclohexylphenyl)-[4-[3-(2,2,2-trifluoroethoxy)propyl]piperazin-1-yl]methanone

(4-cyclohexylphenyl)-[4-[3-(2,2,2-trifluoroethoxy)propyl]piperazin-1-yl]methanone (PubChem CID 60587478) has the molecular formula C22H31F3N2O2 and a molecular weight of 412.50 g/mol. Its IUPAC name is (4-cyclohexylphenyl)-[4-[3-(2,2,2-trifluoroethoxy)propyl]piperazin-1-yl]methanone.

Molecular Properties

Compound Name(4-cyclohexylphenyl)-[4-[3-(2,2,2-trifluoroethoxy)propyl]piperazin-1-yl]methanone
PubChem CID60587478
Molecular FormulaC22H31F3N2O2
Molecular Weight412.50 g/mol
Exact Mass412.23
IUPAC Name(4-cyclohexylphenyl)-[4-[3-(2,2,2-trifluoroethoxy)propyl]piperazin-1-yl]methanone
SMILESO=C(c1ccc(C2CCCCC2)cc1)N1CCN(CCCOCC(F)(F)F)CC1
InChIInChI=1S/C22H31F3N2O2/c23-22(24,25)17-29-16-4-11-26-12-14-27(15-13-26)21(28)20-9-7-19(8-10-20)18-5-2-1-3-6-18/h7-10,18H,1-6,11-17H2
InChIKeyXBGKRHWQTBWNJT-UHFFFAOYSA-N
XLogP4.46
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.50
LogP ≤ 54.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze (4-cyclohexylphenyl)-[4-[3-(2,2,2-trifluoroethoxy)propyl]piperazin-1-yl]methanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (4-cyclohexylphenyl)-[4-[3-(2,2,2-trifluoroethoxy)propyl]piperazin-1-yl]methanone?
The IUPAC name of (4-cyclohexylphenyl)-[4-[3-(2,2,2-trifluoroethoxy)propyl]piperazin-1-yl]methanone (CID 60587478) is (4-cyclohexylphenyl)-[4-[3-(2,2,2-trifluoroethoxy)propyl]piperazin-1-yl]methanone.
What is the SMILES notation for (4-cyclohexylphenyl)-[4-[3-(2,2,2-trifluoroethoxy)propyl]piperazin-1-yl]methanone?
The canonical SMILES for (4-cyclohexylphenyl)-[4-[3-(2,2,2-trifluoroethoxy)propyl]piperazin-1-yl]methanone is O=C(c1ccc(C2CCCCC2)cc1)N1CCN(CCCOCC(F)(F)F)CC1.
What is the InChIKey of (4-cyclohexylphenyl)-[4-[3-(2,2,2-trifluoroethoxy)propyl]piperazin-1-yl]methanone?
The InChIKey is XBGKRHWQTBWNJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31F3N2O2/c23-22(24,25)17-29-16-4-11-26-12-14-27(15-13-26)21(28)20-9-7-19(8-10-20)18-5-2-1-3-6-18/h7-10,18H,1-6,11-17H2.
What are the key properties of (4-cyclohexylphenyl)-[4-[3-(2,2,2-trifluoroethoxy)propyl]piperazin-1-yl]methanone?
(4-cyclohexylphenyl)-[4-[3-(2,2,2-trifluoroethoxy)propyl]piperazin-1-yl]methanone has a molecular weight of 412.50 g/mol, XLogP of 4.46, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-cyclohexylphenyl)-[4-[3-(2,2,2-trifluoroethoxy)propyl]piperazin-1-yl]methanone is sourced from PubChem (CID 60587478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).