[3-[[(1R)-1-naphthalen-1-ylethyl]amino]-1-[3-(trifluoromethyl)phenyl]propyl] hydrogen sulfate

C22H22F3NO4S — CID 46897287

IUPAC[3-[[(1R)-1-naphthalen-1-ylethyl]amino]-1-[3-(trifluoromethyl)phenyl]propyl] hydrogen sulfate
SMILESC[C@@H](NCCC(OS(=O)(=O)O)c1cccc(C(F)(F)F)c1)c1cccc2ccccc12
InChIInChI=1S/C22H22F3NO4S/c1-15(19-11-5-7-16-6-2-3-10-20(16)19)26-13-12-21(30-31(27,28)29)17-8-4-9-18(14-17)22(23,24)25/h2-11,14-15,21,26H,12-13H2,1H3,(H,27,28,29)/t15-,21?/m1/s1
InChIKeyCOQVRHNBLHYXHS-RBFZIWAESA-N
MW453.48 g/mol
LogP5.46
Rot. Bonds8

About [3-[[(1R)-1-naphthalen-1-ylethyl]amino]-1-[3-(trifluoromethyl)phenyl]propyl] hydrogen sulfate

[3-[[(1R)-1-naphthalen-1-ylethyl]amino]-1-[3-(trifluoromethyl)phenyl]propyl] hydrogen sulfate (PubChem CID 46897287) has the molecular formula C22H22F3NO4S and a molecular weight of 453.48 g/mol. Its IUPAC name is [3-[[(1R)-1-naphthalen-1-ylethyl]amino]-1-[3-(trifluoromethyl)phenyl]propyl] hydrogen sulfate.

Molecular Properties

Compound Name[3-[[(1R)-1-naphthalen-1-ylethyl]amino]-1-[3-(trifluoromethyl)phenyl]propyl] hydrogen sulfate
PubChem CID46897287
Molecular FormulaC22H22F3NO4S
Molecular Weight453.48 g/mol
Exact Mass453.12
IUPAC Name[3-[[(1R)-1-naphthalen-1-ylethyl]amino]-1-[3-(trifluoromethyl)phenyl]propyl] hydrogen sulfate
SMILESC[C@@H](NCCC(OS(=O)(=O)O)c1cccc(C(F)(F)F)c1)c1cccc2ccccc12
InChIInChI=1S/C22H22F3NO4S/c1-15(19-11-5-7-16-6-2-3-10-20(16)19)26-13-12-21(30-31(27,28)29)17-8-4-9-18(14-17)22(23,24)25/h2-11,14-15,21,26H,12-13H2,1H3,(H,27,28,29)/t15-,21?/m1/s1
InChIKeyCOQVRHNBLHYXHS-RBFZIWAESA-N
XLogP5.46
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500453.48
LogP ≤ 55.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [3-[[(1R)-1-naphthalen-1-ylethyl]amino]-1-[3-(trifluoromethyl)phenyl]propyl] hydrogen sulfate?
The IUPAC name of [3-[[(1R)-1-naphthalen-1-ylethyl]amino]-1-[3-(trifluoromethyl)phenyl]propyl] hydrogen sulfate (CID 46897287) is [3-[[(1R)-1-naphthalen-1-ylethyl]amino]-1-[3-(trifluoromethyl)phenyl]propyl] hydrogen sulfate.
What is the SMILES notation for [3-[[(1R)-1-naphthalen-1-ylethyl]amino]-1-[3-(trifluoromethyl)phenyl]propyl] hydrogen sulfate?
The canonical SMILES for [3-[[(1R)-1-naphthalen-1-ylethyl]amino]-1-[3-(trifluoromethyl)phenyl]propyl] hydrogen sulfate is C[C@@H](NCCC(OS(=O)(=O)O)c1cccc(C(F)(F)F)c1)c1cccc2ccccc12.
What is the InChIKey of [3-[[(1R)-1-naphthalen-1-ylethyl]amino]-1-[3-(trifluoromethyl)phenyl]propyl] hydrogen sulfate?
The InChIKey is COQVRHNBLHYXHS-RBFZIWAESA-N. The full InChI is InChI=1S/C22H22F3NO4S/c1-15(19-11-5-7-16-6-2-3-10-20(16)19)26-13-12-21(30-31(27,28)29)17-8-4-9-18(14-17)22(23,24)25/h2-11,14-15,21,26H,12-13H2,1H3,(H,27,28,29)/t15-,21?/m1/s1.
What are the key properties of [3-[[(1R)-1-naphthalen-1-ylethyl]amino]-1-[3-(trifluoromethyl)phenyl]propyl] hydrogen sulfate?
[3-[[(1R)-1-naphthalen-1-ylethyl]amino]-1-[3-(trifluoromethyl)phenyl]propyl] hydrogen sulfate has a molecular weight of 453.48 g/mol, XLogP of 5.46, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[[(1R)-1-naphthalen-1-ylethyl]amino]-1-[3-(trifluoromethyl)phenyl]propyl] hydrogen sulfate is sourced from PubChem (CID 46897287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).