dimethyl-[2-[(1R,2S,5R)-5-methyl-2-[(1S)-1-phenylethyl]cyclohexyl]oxy-2-oxoethyl]-[[4-(trifluoromethyl)phenyl]methyl]azanium

C27H35F3NO2+ — CID 134884278

IUPACdimethyl-[2-[(1R,2S,5R)-5-methyl-2-[(1S)-1-phenylethyl]cyclohexyl]oxy-2-oxoethyl]-[[4-(trifluoromethyl)phenyl]methyl]azanium
SMILESC[C@@H]1CC[C@@H]([C@H](C)c2ccccc2)[C@H](OC(=O)C[N+](C)(C)Cc2ccc(C(F)(F)F)cc2)C1
InChIInChI=1S/C27H35F3NO2/c1-19-10-15-24(20(2)22-8-6-5-7-9-22)25(16-19)33-26(32)18-31(3,4)17-21-11-13-23(14-12-21)27(28,29)30/h5-9,11-14,19-20,24-25H,10,15-18H2,1-4H3/q+1/t19-,20-,24+,25-/m1/s1
InChIKeyCPYXVMSZLIHLLB-KYXKYNKESA-N
MW462.58 g/mol
LogP6.43
Rot. Bonds7

About dimethyl-[2-[(1R,2S,5R)-5-methyl-2-[(1S)-1-phenylethyl]cyclohexyl]oxy-2-oxoethyl]-[[4-(trifluoromethyl)phenyl]methyl]azanium

dimethyl-[2-[(1R,2S,5R)-5-methyl-2-[(1S)-1-phenylethyl]cyclohexyl]oxy-2-oxoethyl]-[[4-(trifluoromethyl)phenyl]methyl]azanium (PubChem CID 134884278) has the molecular formula C27H35F3NO2+ and a molecular weight of 462.58 g/mol. Its IUPAC name is dimethyl-[2-[(1R,2S,5R)-5-methyl-2-[(1S)-1-phenylethyl]cyclohexyl]oxy-2-oxoethyl]-[[4-(trifluoromethyl)phenyl]methyl]azanium.

Molecular Properties

Compound Namedimethyl-[2-[(1R,2S,5R)-5-methyl-2-[(1S)-1-phenylethyl]cyclohexyl]oxy-2-oxoethyl]-[[4-(trifluoromethyl)phenyl]methyl]azanium
PubChem CID134884278
Molecular FormulaC27H35F3NO2+
Molecular Weight462.58 g/mol
Exact Mass462.26
IUPAC Namedimethyl-[2-[(1R,2S,5R)-5-methyl-2-[(1S)-1-phenylethyl]cyclohexyl]oxy-2-oxoethyl]-[[4-(trifluoromethyl)phenyl]methyl]azanium
SMILESC[C@@H]1CC[C@@H]([C@H](C)c2ccccc2)[C@H](OC(=O)C[N+](C)(C)Cc2ccc(C(F)(F)F)cc2)C1
InChIInChI=1S/C27H35F3NO2/c1-19-10-15-24(20(2)22-8-6-5-7-9-22)25(16-19)33-26(32)18-31(3,4)17-21-11-13-23(14-12-21)27(28,29)30/h5-9,11-14,19-20,24-25H,10,15-18H2,1-4H3/q+1/t19-,20-,24+,25-/m1/s1
InChIKeyCPYXVMSZLIHLLB-KYXKYNKESA-N
XLogP6.43
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.58
LogP ≤ 56.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Analyze dimethyl-[2-[(1R,2S,5R)-5-methyl-2-[(1S)-1-phenylethyl]cyclohexyl]oxy-2-oxoethyl]-[[4-(trifluoromethyl)phenyl]methyl]azanium 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 dimethyl-[2-[(1R,2S,5R)-5-methyl-2-[(1S)-1-phenylethyl]cyclohexyl]oxy-2-oxoethyl]-[[4-(trifluoromethyl)phenyl]methyl]azanium?
The IUPAC name of dimethyl-[2-[(1R,2S,5R)-5-methyl-2-[(1S)-1-phenylethyl]cyclohexyl]oxy-2-oxoethyl]-[[4-(trifluoromethyl)phenyl]methyl]azanium (CID 134884278) is dimethyl-[2-[(1R,2S,5R)-5-methyl-2-[(1S)-1-phenylethyl]cyclohexyl]oxy-2-oxoethyl]-[[4-(trifluoromethyl)phenyl]methyl]azanium.
What is the SMILES notation for dimethyl-[2-[(1R,2S,5R)-5-methyl-2-[(1S)-1-phenylethyl]cyclohexyl]oxy-2-oxoethyl]-[[4-(trifluoromethyl)phenyl]methyl]azanium?
The canonical SMILES for dimethyl-[2-[(1R,2S,5R)-5-methyl-2-[(1S)-1-phenylethyl]cyclohexyl]oxy-2-oxoethyl]-[[4-(trifluoromethyl)phenyl]methyl]azanium is C[C@@H]1CC[C@@H]([C@H](C)c2ccccc2)[C@H](OC(=O)C[N+](C)(C)Cc2ccc(C(F)(F)F)cc2)C1.
What is the InChIKey of dimethyl-[2-[(1R,2S,5R)-5-methyl-2-[(1S)-1-phenylethyl]cyclohexyl]oxy-2-oxoethyl]-[[4-(trifluoromethyl)phenyl]methyl]azanium?
The InChIKey is CPYXVMSZLIHLLB-KYXKYNKESA-N. The full InChI is InChI=1S/C27H35F3NO2/c1-19-10-15-24(20(2)22-8-6-5-7-9-22)25(16-19)33-26(32)18-31(3,4)17-21-11-13-23(14-12-21)27(28,29)30/h5-9,11-14,19-20,24-25H,10,15-18H2,1-4H3/q+1/t19-,20-,24+,25-/m1/s1.
What are the key properties of dimethyl-[2-[(1R,2S,5R)-5-methyl-2-[(1S)-1-phenylethyl]cyclohexyl]oxy-2-oxoethyl]-[[4-(trifluoromethyl)phenyl]methyl]azanium?
dimethyl-[2-[(1R,2S,5R)-5-methyl-2-[(1S)-1-phenylethyl]cyclohexyl]oxy-2-oxoethyl]-[[4-(trifluoromethyl)phenyl]methyl]azanium has a molecular weight of 462.58 g/mol, XLogP of 6.43, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl-[2-[(1R,2S,5R)-5-methyl-2-[(1S)-1-phenylethyl]cyclohexyl]oxy-2-oxoethyl]-[[4-(trifluoromethyl)phenyl]methyl]azanium is sourced from PubChem (CID 134884278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).