[2-[(1R)-1-[(2,2,2-trifluoroacetyl)-[(1R)-1-[2-(trifluoromethylsulfonyloxy)phenyl]ethyl]amino]ethyl]phenyl] trifluoromethanesulfonate

C20H16F9NO7S2 — CID 11365552

IUPAC[2-[(1R)-1-[(2,2,2-trifluoroacetyl)-[(1R)-1-[2-(trifluoromethylsulfonyloxy)phenyl]ethyl]amino]ethyl]phenyl] trifluoromethanesulfonate
SMILESC[C@H](c1ccccc1OS(=O)(=O)C(F)(F)F)N(C(=O)C(F)(F)F)[C@H](C)c1ccccc1OS(=O)(=O)C(F)(F)F
InChIInChI=1S/C20H16F9NO7S2/c1-11(13-7-3-5-9-15(13)36-38(32,33)19(24,25)26)30(17(31)18(21,22)23)12(2)14-8-4-6-10-16(14)37-39(34,35)20(27,28)29/h3-12H,1-2H3/t11-,12-/m1/s1
InChIKeyOATKZCRYWDEIDN-VXGBXAGGSA-N
MW617.46 g/mol
LogP5.36
Rot. Bonds8

About [2-[(1R)-1-[(2,2,2-trifluoroacetyl)-[(1R)-1-[2-(trifluoromethylsulfonyloxy)phenyl]ethyl]amino]ethyl]phenyl] trifluoromethanesulfonate

[2-[(1R)-1-[(2,2,2-trifluoroacetyl)-[(1R)-1-[2-(trifluoromethylsulfonyloxy)phenyl]ethyl]amino]ethyl]phenyl] trifluoromethanesulfonate (PubChem CID 11365552) has the molecular formula C20H16F9NO7S2 and a molecular weight of 617.46 g/mol. Its IUPAC name is [2-[(1R)-1-[(2,2,2-trifluoroacetyl)-[(1R)-1-[2-(trifluoromethylsulfonyloxy)phenyl]ethyl]amino]ethyl]phenyl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[2-[(1R)-1-[(2,2,2-trifluoroacetyl)-[(1R)-1-[2-(trifluoromethylsulfonyloxy)phenyl]ethyl]amino]ethyl]phenyl] trifluoromethanesulfonate
PubChem CID11365552
Molecular FormulaC20H16F9NO7S2
Molecular Weight617.46 g/mol
Exact Mass617.02
IUPAC Name[2-[(1R)-1-[(2,2,2-trifluoroacetyl)-[(1R)-1-[2-(trifluoromethylsulfonyloxy)phenyl]ethyl]amino]ethyl]phenyl] trifluoromethanesulfonate
SMILESC[C@H](c1ccccc1OS(=O)(=O)C(F)(F)F)N(C(=O)C(F)(F)F)[C@H](C)c1ccccc1OS(=O)(=O)C(F)(F)F
InChIInChI=1S/C20H16F9NO7S2/c1-11(13-7-3-5-9-15(13)36-38(32,33)19(24,25)26)30(17(31)18(21,22)23)12(2)14-8-4-6-10-16(14)37-39(34,35)20(27,28)29/h3-12H,1-2H3/t11-,12-/m1/s1
InChIKeyOATKZCRYWDEIDN-VXGBXAGGSA-N
XLogP5.36
TPSA107.05 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500617.46
LogP ≤ 55.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

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Related Compounds

[2-[3-(1-formyl-3,4-dihydro-2H-pyridin-6-yl)propyl]phenyl] trifluoromethanesulfonate
CID 10714595
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CID 8075031
2-({N-[(4-Fluorophenyl)methyl]-3,3-dimethylbutanamido}methyl)phenyl ethane-1-sulfonate
CID 8075032
[2-[[(4-Fluorophenyl)methyl-(2-methoxyacetyl)amino]methyl]phenyl] methanesulfonate
CID 8075367
[2-[[(4-Fluorophenyl)methyl-(2-methylpropanoyl)amino]methyl]phenyl] methanesulfonate
CID 8075712
[2-[[Cyclobutanecarbonyl-[(4-fluorophenyl)methyl]amino]methyl]phenyl] methanesulfonate
CID 8075715
2-{[3-Methyl-N-(propan-2-YL)butanamido]methyl}phenyl propane-2-sulfonate
CID 8086256
2-{[3-Methyl-N-(propan-2-YL)butanamido]methyl}phenyl ethane-1-sulfonate
CID 8086673
2-{[2-Methyl-N-(propan-2-YL)propanamido]methyl}phenyl ethane-1-sulfonate
CID 8103869
2-{[1-Cyclobutyl-N-(2-methylpropyl)formamido]methyl}phenyl 4-fluorobenzene-1-sulfonate
CID 45973256
[2-[[Butan-2-yl(2-methylpropanoyl)amino]methyl]phenyl] 4-fluorobenzenesulfonate
CID 45973267
[2-[[Cyclopropyl-(2-fluorobenzoyl)amino]methyl]phenyl] methanesulfonate
CID 45973358

Frequently Asked Questions

What is the IUPAC name of [2-[(1R)-1-[(2,2,2-trifluoroacetyl)-[(1R)-1-[2-(trifluoromethylsulfonyloxy)phenyl]ethyl]amino]ethyl]phenyl] trifluoromethanesulfonate?
The IUPAC name of [2-[(1R)-1-[(2,2,2-trifluoroacetyl)-[(1R)-1-[2-(trifluoromethylsulfonyloxy)phenyl]ethyl]amino]ethyl]phenyl] trifluoromethanesulfonate (CID 11365552) is [2-[(1R)-1-[(2,2,2-trifluoroacetyl)-[(1R)-1-[2-(trifluoromethylsulfonyloxy)phenyl]ethyl]amino]ethyl]phenyl] trifluoromethanesulfonate.
What is the SMILES notation for [2-[(1R)-1-[(2,2,2-trifluoroacetyl)-[(1R)-1-[2-(trifluoromethylsulfonyloxy)phenyl]ethyl]amino]ethyl]phenyl] trifluoromethanesulfonate?
The canonical SMILES for [2-[(1R)-1-[(2,2,2-trifluoroacetyl)-[(1R)-1-[2-(trifluoromethylsulfonyloxy)phenyl]ethyl]amino]ethyl]phenyl] trifluoromethanesulfonate is C[C@H](c1ccccc1OS(=O)(=O)C(F)(F)F)N(C(=O)C(F)(F)F)[C@H](C)c1ccccc1OS(=O)(=O)C(F)(F)F.
What is the InChIKey of [2-[(1R)-1-[(2,2,2-trifluoroacetyl)-[(1R)-1-[2-(trifluoromethylsulfonyloxy)phenyl]ethyl]amino]ethyl]phenyl] trifluoromethanesulfonate?
The InChIKey is OATKZCRYWDEIDN-VXGBXAGGSA-N. The full InChI is InChI=1S/C20H16F9NO7S2/c1-11(13-7-3-5-9-15(13)36-38(32,33)19(24,25)26)30(17(31)18(21,22)23)12(2)14-8-4-6-10-16(14)37-39(34,35)20(27,28)29/h3-12H,1-2H3/t11-,12-/m1/s1.
What are the key properties of [2-[(1R)-1-[(2,2,2-trifluoroacetyl)-[(1R)-1-[2-(trifluoromethylsulfonyloxy)phenyl]ethyl]amino]ethyl]phenyl] trifluoromethanesulfonate?
[2-[(1R)-1-[(2,2,2-trifluoroacetyl)-[(1R)-1-[2-(trifluoromethylsulfonyloxy)phenyl]ethyl]amino]ethyl]phenyl] trifluoromethanesulfonate has a molecular weight of 617.46 g/mol, XLogP of 5.36, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(1R)-1-[(2,2,2-trifluoroacetyl)-[(1R)-1-[2-(trifluoromethylsulfonyloxy)phenyl]ethyl]amino]ethyl]phenyl] trifluoromethanesulfonate is sourced from PubChem (CID 11365552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).