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

C22H21F3NO4S- — CID 163493521

IUPAC[3-[[(1R)-1-naphthalen-1-ylethyl]amino]-1-[3-(trifluoromethyl)phenyl]propyl] 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)/p-1/t15-,21?/m1/s1
InChIKeyCOQVRHNBLHYXHS-RBFZIWAESA-M
MW452.47 g/mol
LogP5.12
Rot. Bonds8

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

[3-[[(1R)-1-naphthalen-1-ylethyl]amino]-1-[3-(trifluoromethyl)phenyl]propyl] sulfate (PubChem CID 163493521) has the molecular formula C22H21F3NO4S- and a molecular weight of 452.47 g/mol. Its IUPAC name is [3-[[(1R)-1-naphthalen-1-ylethyl]amino]-1-[3-(trifluoromethyl)phenyl]propyl] sulfate.

Molecular Properties

Compound Name[3-[[(1R)-1-naphthalen-1-ylethyl]amino]-1-[3-(trifluoromethyl)phenyl]propyl] sulfate
PubChem CID163493521
Molecular FormulaC22H21F3NO4S-
Molecular Weight452.47 g/mol
Exact Mass452.11
IUPAC Name[3-[[(1R)-1-naphthalen-1-ylethyl]amino]-1-[3-(trifluoromethyl)phenyl]propyl] 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)/p-1/t15-,21?/m1/s1
InChIKeyCOQVRHNBLHYXHS-RBFZIWAESA-M
XLogP5.12
TPSA78.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.47
LogP ≤ 55.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-[[(1R)-1-naphthalen-1-ylethyl]amino]-1-[3-(trifluoromethyl)phenyl]propan-1-ol
CID 50993016
N-[2-(1-naphthalen-1-ylethylamino)ethyl]methanesulfonamide
CID 43208119
1-naphthalen-1-yl-N-[2-(trifluoromethylsulfanyl)ethyl]ethanamine
CID 106427136
(E)-N-[(1R)-1-naphthalen-1-ylethyl]-3-[3-(trifluoromethyl)phenyl]prop-2-en-1-amine
CID 46194726
N-[(1R,2R)-2-(1-naphthalen-1-ylethylamino)cyclohexyl]-3-(trifluoromethyl)benzenesulfonamide
CID 11849343
(1R)-1-naphthalen-1-yl-N-[[4-(trifluoromethyl)phenyl]methyl]ethanamine
CID 70834221
N-[(2S)-2-(1-naphthalen-1-ylethylamino)cyclohexyl]-4-(trifluoromethyl)benzenesulfonamide
CID 58779401
2-iodo-N-[(1R)-1-naphthalen-1-ylethyl]-3-[3-(trifluoromethyl)phenyl]propanamide
CID 24854936
tert-butyl N-[3-fluoro-3-[3-(trifluoromethyl)phenyl]propyl]-N-(1-naphthalen-1-ylethyl)carbamate
CID 123543585
N'-methyl-N-(1-naphthalen-1-ylethyl)-N'-propan-2-ylpropane-1,3-diamine
CID 103729405
[2-[[[(1R)-1-naphthalen-1-ylethyl]amino]methyl]-2,3-dihydro-1,4-benzoxazin-4-yl]-[3-(trifluoromethyl)phenyl]methanone
CID 66550717
3-[3-(methylcarbamoyl)-5-[2-(1-naphthalen-1-ylethylamino)ethoxy]phenyl]-5-(trifluoromethyl)benzoic acid
CID 123302696

Frequently Asked Questions

What is the IUPAC name of [3-[[(1R)-1-naphthalen-1-ylethyl]amino]-1-[3-(trifluoromethyl)phenyl]propyl] sulfate?
The IUPAC name of [3-[[(1R)-1-naphthalen-1-ylethyl]amino]-1-[3-(trifluoromethyl)phenyl]propyl] sulfate (CID 163493521) is [3-[[(1R)-1-naphthalen-1-ylethyl]amino]-1-[3-(trifluoromethyl)phenyl]propyl] sulfate.
What is the SMILES notation for [3-[[(1R)-1-naphthalen-1-ylethyl]amino]-1-[3-(trifluoromethyl)phenyl]propyl] sulfate?
The canonical SMILES for [3-[[(1R)-1-naphthalen-1-ylethyl]amino]-1-[3-(trifluoromethyl)phenyl]propyl] 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] sulfate?
The InChIKey is COQVRHNBLHYXHS-RBFZIWAESA-M. 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)/p-1/t15-,21?/m1/s1.
What are the key properties of [3-[[(1R)-1-naphthalen-1-ylethyl]amino]-1-[3-(trifluoromethyl)phenyl]propyl] sulfate?
[3-[[(1R)-1-naphthalen-1-ylethyl]amino]-1-[3-(trifluoromethyl)phenyl]propyl] sulfate has a molecular weight of 452.47 g/mol, XLogP of 5.12, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[[(1R)-1-naphthalen-1-ylethyl]amino]-1-[3-(trifluoromethyl)phenyl]propyl] sulfate is sourced from PubChem (CID 163493521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).