[(2S)-1-[4-(dibenzylamino)-1-(trifluoromethyl)cyclohexyl]oxypropan-2-yl] hydrogen sulfate

C24H30F3NO5S — CID 163294907

IUPAC[(2S)-1-[4-(dibenzylamino)-1-(trifluoromethyl)cyclohexyl]oxypropan-2-yl] hydrogen sulfate
SMILESC[C@@H](COC1(C(F)(F)F)CCC(N(Cc2ccccc2)Cc2ccccc2)CC1)OS(=O)(=O)O
InChIInChI=1S/C24H30F3NO5S/c1-19(33-34(29,30)31)18-32-23(24(25,26)27)14-12-22(13-15-23)28(16-20-8-4-2-5-9-20)17-21-10-6-3-7-11-21/h2-11,19,22H,12-18H2,1H3,(H,29,30,31)/t19-,22?,23?/m0/s1
InChIKeyODWRFILHLWBMGL-BVVFMGSASA-N
MW501.57 g/mol
LogP5.16
Rot. Bonds10

About [(2S)-1-[4-(dibenzylamino)-1-(trifluoromethyl)cyclohexyl]oxypropan-2-yl] hydrogen sulfate

[(2S)-1-[4-(dibenzylamino)-1-(trifluoromethyl)cyclohexyl]oxypropan-2-yl] hydrogen sulfate (PubChem CID 163294907) has the molecular formula C24H30F3NO5S and a molecular weight of 501.57 g/mol. Its IUPAC name is [(2S)-1-[4-(dibenzylamino)-1-(trifluoromethyl)cyclohexyl]oxypropan-2-yl] hydrogen sulfate.

Molecular Properties

Compound Name[(2S)-1-[4-(dibenzylamino)-1-(trifluoromethyl)cyclohexyl]oxypropan-2-yl] hydrogen sulfate
PubChem CID163294907
Molecular FormulaC24H30F3NO5S
Molecular Weight501.57 g/mol
Exact Mass501.18
IUPAC Name[(2S)-1-[4-(dibenzylamino)-1-(trifluoromethyl)cyclohexyl]oxypropan-2-yl] hydrogen sulfate
SMILESC[C@@H](COC1(C(F)(F)F)CCC(N(Cc2ccccc2)Cc2ccccc2)CC1)OS(=O)(=O)O
InChIInChI=1S/C24H30F3NO5S/c1-19(33-34(29,30)31)18-32-23(24(25,26)27)14-12-22(13-15-23)28(16-20-8-4-2-5-9-20)17-21-10-6-3-7-11-21/h2-11,19,22H,12-18H2,1H3,(H,29,30,31)/t19-,22?,23?/m0/s1
InChIKeyODWRFILHLWBMGL-BVVFMGSASA-N
XLogP5.16
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500501.57
LogP ≤ 55.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze [(2S)-1-[4-(dibenzylamino)-1-(trifluoromethyl)cyclohexyl]oxypropan-2-yl] hydrogen sulfate 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 [(2S)-1-[4-(dibenzylamino)-1-(trifluoromethyl)cyclohexyl]oxypropan-2-yl] hydrogen sulfate?
The IUPAC name of [(2S)-1-[4-(dibenzylamino)-1-(trifluoromethyl)cyclohexyl]oxypropan-2-yl] hydrogen sulfate (CID 163294907) is [(2S)-1-[4-(dibenzylamino)-1-(trifluoromethyl)cyclohexyl]oxypropan-2-yl] hydrogen sulfate.
What is the SMILES notation for [(2S)-1-[4-(dibenzylamino)-1-(trifluoromethyl)cyclohexyl]oxypropan-2-yl] hydrogen sulfate?
The canonical SMILES for [(2S)-1-[4-(dibenzylamino)-1-(trifluoromethyl)cyclohexyl]oxypropan-2-yl] hydrogen sulfate is C[C@@H](COC1(C(F)(F)F)CCC(N(Cc2ccccc2)Cc2ccccc2)CC1)OS(=O)(=O)O.
What is the InChIKey of [(2S)-1-[4-(dibenzylamino)-1-(trifluoromethyl)cyclohexyl]oxypropan-2-yl] hydrogen sulfate?
The InChIKey is ODWRFILHLWBMGL-BVVFMGSASA-N. The full InChI is InChI=1S/C24H30F3NO5S/c1-19(33-34(29,30)31)18-32-23(24(25,26)27)14-12-22(13-15-23)28(16-20-8-4-2-5-9-20)17-21-10-6-3-7-11-21/h2-11,19,22H,12-18H2,1H3,(H,29,30,31)/t19-,22?,23?/m0/s1.
What are the key properties of [(2S)-1-[4-(dibenzylamino)-1-(trifluoromethyl)cyclohexyl]oxypropan-2-yl] hydrogen sulfate?
[(2S)-1-[4-(dibenzylamino)-1-(trifluoromethyl)cyclohexyl]oxypropan-2-yl] hydrogen sulfate has a molecular weight of 501.57 g/mol, XLogP of 5.16, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-[4-(dibenzylamino)-1-(trifluoromethyl)cyclohexyl]oxypropan-2-yl] hydrogen sulfate is sourced from PubChem (CID 163294907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).