3-[[3-[[3-(1,1,2,2-tetrafluoroethoxy)phenyl]methyl-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]amino]phenoxy]methyl]benzoic acid

C26H22F7NO5 — CID 59074929

IUPAC3-[[3-[[3-(1,1,2,2-tetrafluoroethoxy)phenyl]methyl-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]amino]phenoxy]methyl]benzoic acid
SMILESO=C(O)c1cccc(COc2cccc(N(Cc3cccc(OC(F)(F)C(F)F)c3)C[C@H](O)C(F)(F)F)c2)c1
InChIInChI=1S/C26H22F7NO5/c27-24(28)26(32,33)39-21-9-2-4-16(11-21)13-34(14-22(35)25(29,30)31)19-7-3-8-20(12-19)38-15-17-5-1-6-18(10-17)23(36)37/h1-12,22,24,35H,13-15H2,(H,36,37)/t22-/m0/s1
InChIKeyQCTWEEOVSONHBI-QFIPXVFZSA-N
MW561.45 g/mol
LogP6.13
Rot. Bonds12

About 3-[[3-[[3-(1,1,2,2-tetrafluoroethoxy)phenyl]methyl-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]amino]phenoxy]methyl]benzoic acid

3-[[3-[[3-(1,1,2,2-tetrafluoroethoxy)phenyl]methyl-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]amino]phenoxy]methyl]benzoic acid (PubChem CID 59074929) has the molecular formula C26H22F7NO5 and a molecular weight of 561.45 g/mol. Its IUPAC name is 3-[[3-[[3-(1,1,2,2-tetrafluoroethoxy)phenyl]methyl-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]amino]phenoxy]methyl]benzoic acid.

Molecular Properties

Compound Name3-[[3-[[3-(1,1,2,2-tetrafluoroethoxy)phenyl]methyl-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]amino]phenoxy]methyl]benzoic acid
PubChem CID59074929
Molecular FormulaC26H22F7NO5
Molecular Weight561.45 g/mol
Exact Mass561.14
IUPAC Name3-[[3-[[3-(1,1,2,2-tetrafluoroethoxy)phenyl]methyl-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]amino]phenoxy]methyl]benzoic acid
SMILESO=C(O)c1cccc(COc2cccc(N(Cc3cccc(OC(F)(F)C(F)F)c3)C[C@H](O)C(F)(F)F)c2)c1
InChIInChI=1S/C26H22F7NO5/c27-24(28)26(32,33)39-21-9-2-4-16(11-21)13-34(14-22(35)25(29,30)31)19-7-3-8-20(12-19)38-15-17-5-1-6-18(10-17)23(36)37/h1-12,22,24,35H,13-15H2,(H,36,37)/t22-/m0/s1
InChIKeyQCTWEEOVSONHBI-QFIPXVFZSA-N
XLogP6.13
TPSA79.23 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500561.45
LogP ≤ 56.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[[3-[[3-(1,1,2,2-tetrafluoroethoxy)phenyl]methyl-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]amino]phenoxy]methyl]benzoic acid?
The IUPAC name of 3-[[3-[[3-(1,1,2,2-tetrafluoroethoxy)phenyl]methyl-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]amino]phenoxy]methyl]benzoic acid (CID 59074929) is 3-[[3-[[3-(1,1,2,2-tetrafluoroethoxy)phenyl]methyl-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]amino]phenoxy]methyl]benzoic acid.
What is the SMILES notation for 3-[[3-[[3-(1,1,2,2-tetrafluoroethoxy)phenyl]methyl-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]amino]phenoxy]methyl]benzoic acid?
The canonical SMILES for 3-[[3-[[3-(1,1,2,2-tetrafluoroethoxy)phenyl]methyl-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]amino]phenoxy]methyl]benzoic acid is O=C(O)c1cccc(COc2cccc(N(Cc3cccc(OC(F)(F)C(F)F)c3)C[C@H](O)C(F)(F)F)c2)c1.
What is the InChIKey of 3-[[3-[[3-(1,1,2,2-tetrafluoroethoxy)phenyl]methyl-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]amino]phenoxy]methyl]benzoic acid?
The InChIKey is QCTWEEOVSONHBI-QFIPXVFZSA-N. The full InChI is InChI=1S/C26H22F7NO5/c27-24(28)26(32,33)39-21-9-2-4-16(11-21)13-34(14-22(35)25(29,30)31)19-7-3-8-20(12-19)38-15-17-5-1-6-18(10-17)23(36)37/h1-12,22,24,35H,13-15H2,(H,36,37)/t22-/m0/s1.
What are the key properties of 3-[[3-[[3-(1,1,2,2-tetrafluoroethoxy)phenyl]methyl-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]amino]phenoxy]methyl]benzoic acid?
3-[[3-[[3-(1,1,2,2-tetrafluoroethoxy)phenyl]methyl-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]amino]phenoxy]methyl]benzoic acid has a molecular weight of 561.45 g/mol, XLogP of 6.13, 12 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[3-[[3-(1,1,2,2-tetrafluoroethoxy)phenyl]methyl-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]amino]phenoxy]methyl]benzoic acid is sourced from PubChem (CID 59074929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).