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

C27H35BrF3NO2 — CID 134884277

IUPACdimethyl-[2-[(1R,2S,5R)-5-methyl-2-[(1S)-1-phenylethyl]cyclohexyl]oxy-2-oxoethyl]-[[4-(trifluoromethyl)phenyl]methyl]azanium bromide
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.[Br-]
InChIInChI=1S/C27H35F3NO2.BrH/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;1H/q+1;/p-1/t19-,20-,24+,25-;/m1./s1
InChIKeySJNIVWLCJSEPKR-SWIFDZCGSA-M
MW542.48 g/mol
LogP3.44
Rot. Bonds7

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

dimethyl-[2-[(1R,2S,5R)-5-methyl-2-[(1S)-1-phenylethyl]cyclohexyl]oxy-2-oxoethyl]-[[4-(trifluoromethyl)phenyl]methyl]azanium bromide (PubChem CID 134884277) has the molecular formula C27H35BrF3NO2 and a molecular weight of 542.48 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 bromide.

Molecular Properties

Compound Namedimethyl-[2-[(1R,2S,5R)-5-methyl-2-[(1S)-1-phenylethyl]cyclohexyl]oxy-2-oxoethyl]-[[4-(trifluoromethyl)phenyl]methyl]azanium bromide
PubChem CID134884277
Molecular FormulaC27H35BrF3NO2
Molecular Weight542.48 g/mol
Exact Mass541.18
IUPAC Namedimethyl-[2-[(1R,2S,5R)-5-methyl-2-[(1S)-1-phenylethyl]cyclohexyl]oxy-2-oxoethyl]-[[4-(trifluoromethyl)phenyl]methyl]azanium bromide
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.[Br-]
InChIInChI=1S/C27H35F3NO2.BrH/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;1H/q+1;/p-1/t19-,20-,24+,25-;/m1./s1
InChIKeySJNIVWLCJSEPKR-SWIFDZCGSA-M
XLogP3.44
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500542.48
LogP ≤ 53.44
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 bromide with MolForge

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

Launch Full Analysis

Related Compounds

ST031674
CID 9429712
ST031675
CID 9429714
[(1R,2S,5R)-5-methyl-2-[(1S)-1-phenylethyl]cyclohexyl] (2S)-2-(dimethylamino)-2-[2-methyl-5-(trifluoromethyl)phenyl]acetate
CID 134926488
[(1R,2S,5R)-5-methyl-2-[(1S)-1-phenylethyl]cyclohexyl] (2R)-2-(dimethylamino)-2-[2-methyl-5-(trifluoromethyl)phenyl]acetate
CID 134927139
[4-[4-[(dimethylamino)methyl]phenyl]cyclohexyl] (E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoate
CID 21843711
[4-[4-[(Dimethylamino)methyl]phenyl]cyclohexyl] 3-[4-(trifluoromethyl)phenyl]prop-2-enoate
CID 67570847
[2-Tert-butyl-1-(4,4-dimethylpentyl)-4,4-difluoro-2,6-bis[4-(trifluoromethyl)phenyl]piperidin-3-yl] acetate
CID 87190480
[1-[4,4-Dimethyl-1-[4-(trifluoromethyl)phenyl]pentyl]-4,4-difluoro-2-methyl-2-[4-(trifluoromethyl)phenyl]piperidin-3-yl] acetate
CID 87191098
[(2S,4R)-1-[(1R)-4-methyl-1-[4-(trifluoromethyl)phenyl]pentyl]-2-[4-(trifluoromethyl)phenyl]piperidin-4-yl] propanoate
CID 90759536
[(3S,5R)-5-[4-(trifluoromethyl)phenyl]-1-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-yl] acetate
CID 154288949
[(1S)-2,2-difluorocyclohexyl] 2-(benzhydrylamino)acetate
CID 175462804
(4-cyanophenyl)methyl-dimethyl-[2-[(1R,2S,5R)-5-methyl-2-[(1S)-1-phenylethyl]cyclohexyl]oxy-2-oxoethyl]azanium bromide
CID 134884402

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 bromide?
The IUPAC name of dimethyl-[2-[(1R,2S,5R)-5-methyl-2-[(1S)-1-phenylethyl]cyclohexyl]oxy-2-oxoethyl]-[[4-(trifluoromethyl)phenyl]methyl]azanium bromide (CID 134884277) is dimethyl-[2-[(1R,2S,5R)-5-methyl-2-[(1S)-1-phenylethyl]cyclohexyl]oxy-2-oxoethyl]-[[4-(trifluoromethyl)phenyl]methyl]azanium bromide.
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 bromide?
The canonical SMILES for dimethyl-[2-[(1R,2S,5R)-5-methyl-2-[(1S)-1-phenylethyl]cyclohexyl]oxy-2-oxoethyl]-[[4-(trifluoromethyl)phenyl]methyl]azanium bromide 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.[Br-].
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 bromide?
The InChIKey is SJNIVWLCJSEPKR-SWIFDZCGSA-M. The full InChI is InChI=1S/C27H35F3NO2.BrH/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;1H/q+1;/p-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 bromide?
dimethyl-[2-[(1R,2S,5R)-5-methyl-2-[(1S)-1-phenylethyl]cyclohexyl]oxy-2-oxoethyl]-[[4-(trifluoromethyl)phenyl]methyl]azanium bromide has a molecular weight of 542.48 g/mol, XLogP of 3.44, 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 bromide is sourced from PubChem (CID 134884277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).