[4-[3-oxo-2-(2,2,3,3,3-pentafluoropropanoylamino)-3-(2,2,2-trifluoroethoxy)propyl]-2-(2,2,3,3,3-pentafluoropropanoyloxy)phenyl] 2,2,3,3,3-pentafluoropropanoate

C20H9F18NO7 — CID 528874

IUPAC[4-[3-oxo-2-(2,2,3,3,3-pentafluoropropanoylamino)-3-(2,2,2-trifluoroethoxy)propyl]-2-(2,2,3,3,3-pentafluoropropanoyloxy)phenyl] 2,2,3,3,3-pentafluoropropanoate
SMILESO=C(OCC(F)(F)F)C(Cc1ccc(OC(=O)C(F)(F)C(F)(F)F)c(OC(=O)C(F)(F)C(F)(F)F)c1)NC(=O)C(F)(F)C(F)(F)F
InChIInChI=1S/C20H9F18NO7/c21-14(22,23)5-44-10(40)7(39-11(41)15(24,25)18(30,31)32)3-6-1-2-8(45-12(42)16(26,27)19(33,34)35)9(4-6)46-13(43)17(28,29)20(36,37)38/h1-2,4,7H,3,5H2,(H,39,41)
InChIKeyGFFAEDKYDRYONH-UHFFFAOYSA-N
MW717.26 g/mol
LogP5.22
Rot. Bonds10

About [4-[3-oxo-2-(2,2,3,3,3-pentafluoropropanoylamino)-3-(2,2,2-trifluoroethoxy)propyl]-2-(2,2,3,3,3-pentafluoropropanoyloxy)phenyl] 2,2,3,3,3-pentafluoropropanoate

[4-[3-oxo-2-(2,2,3,3,3-pentafluoropropanoylamino)-3-(2,2,2-trifluoroethoxy)propyl]-2-(2,2,3,3,3-pentafluoropropanoyloxy)phenyl] 2,2,3,3,3-pentafluoropropanoate (PubChem CID 528874) has the molecular formula C20H9F18NO7 and a molecular weight of 717.26 g/mol. Its IUPAC name is [4-[3-oxo-2-(2,2,3,3,3-pentafluoropropanoylamino)-3-(2,2,2-trifluoroethoxy)propyl]-2-(2,2,3,3,3-pentafluoropropanoyloxy)phenyl] 2,2,3,3,3-pentafluoropropanoate.

Molecular Properties

Compound Name[4-[3-oxo-2-(2,2,3,3,3-pentafluoropropanoylamino)-3-(2,2,2-trifluoroethoxy)propyl]-2-(2,2,3,3,3-pentafluoropropanoyloxy)phenyl] 2,2,3,3,3-pentafluoropropanoate
PubChem CID528874
Molecular FormulaC20H9F18NO7
Molecular Weight717.26 g/mol
Exact Mass717.01
IUPAC Name[4-[3-oxo-2-(2,2,3,3,3-pentafluoropropanoylamino)-3-(2,2,2-trifluoroethoxy)propyl]-2-(2,2,3,3,3-pentafluoropropanoyloxy)phenyl] 2,2,3,3,3-pentafluoropropanoate
SMILESO=C(OCC(F)(F)F)C(Cc1ccc(OC(=O)C(F)(F)C(F)(F)F)c(OC(=O)C(F)(F)C(F)(F)F)c1)NC(=O)C(F)(F)C(F)(F)F
InChIInChI=1S/C20H9F18NO7/c21-14(22,23)5-44-10(40)7(39-11(41)15(24,25)18(30,31)32)3-6-1-2-8(45-12(42)16(26,27)19(33,34)35)9(4-6)46-13(43)17(28,29)20(36,37)38/h1-2,4,7H,3,5H2,(H,39,41)
InChIKeyGFFAEDKYDRYONH-UHFFFAOYSA-N
XLogP5.22
TPSA108.00 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500717.26
LogP ≤ 55.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

[4-[3-oxo-2-(2,2,3,3,3-pentafluoropropanoylamino)-3-propan-2-yloxypropyl]-2-(2,2,3,3,3-pentafluoropropanoyloxy)phenyl] 2,2,3,3,3-pentafluoropropanoate
CID 635369
methyl (2S)-2-[(2-amino-2-methylpropanoyl)amino]-3-(3,4-diacetyloxyphenyl)propanoate
CID 24738427
methyl (2S)-3-[3,4-bis[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 15296560
octyl 2-(2,2,3,3,3-pentafluoropropanoylamino)-3-phenylpropanoate
CID 91719484
[4-[1-ethoxy-2-(2,2,3,3,3-pentafluoropropanoylamino)ethyl]-2-(2,2,3,3,3-pentafluoropropanoyloxy)phenyl] 2,2,3,3,3-pentafluoropropanoate
CID 634787
2,2,2-trifluoroethyl (2R)-3-(4-chlorophenyl)-2-(phenylmethoxycarbonylamino)propanoate
CID 102506148
[4-(2-benzamido-3-ethoxy-3-oxopropyl)-2-benzoyloxyphenyl] benzoate
CID 162952199
benzyl (2S)-2-[[(2S)-2-amino-3-(3,4-diacetyloxyphenyl)propanoyl]amino]-3-(3,4-diacetyloxyphenyl)propanoate
CID 3048781
[4-[(2S,3R)-4-[3,4-bis(2,2-dimethylpropanoyloxy)phenyl]-2,3-dimethylbutyl]-2-(2,2-dimethylpropanoyloxy)phenyl] 2,2-dimethylpropanoate
CID 131634142
[4-[3-methoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]-2-pentanoyloxyphenyl] pentanoate
CID 58139666
methyl (2S)-3-[3-methoxy-4-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 10342355
[(2S,3R)-3-[(2S)-3-[3,4-bis(2,2-dimethylpropanoyloxy)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]oxybutan-2-yl] benzoate
CID 91430427

Frequently Asked Questions

What is the IUPAC name of [4-[3-oxo-2-(2,2,3,3,3-pentafluoropropanoylamino)-3-(2,2,2-trifluoroethoxy)propyl]-2-(2,2,3,3,3-pentafluoropropanoyloxy)phenyl] 2,2,3,3,3-pentafluoropropanoate?
The IUPAC name of [4-[3-oxo-2-(2,2,3,3,3-pentafluoropropanoylamino)-3-(2,2,2-trifluoroethoxy)propyl]-2-(2,2,3,3,3-pentafluoropropanoyloxy)phenyl] 2,2,3,3,3-pentafluoropropanoate (CID 528874) is [4-[3-oxo-2-(2,2,3,3,3-pentafluoropropanoylamino)-3-(2,2,2-trifluoroethoxy)propyl]-2-(2,2,3,3,3-pentafluoropropanoyloxy)phenyl] 2,2,3,3,3-pentafluoropropanoate.
What is the SMILES notation for [4-[3-oxo-2-(2,2,3,3,3-pentafluoropropanoylamino)-3-(2,2,2-trifluoroethoxy)propyl]-2-(2,2,3,3,3-pentafluoropropanoyloxy)phenyl] 2,2,3,3,3-pentafluoropropanoate?
The canonical SMILES for [4-[3-oxo-2-(2,2,3,3,3-pentafluoropropanoylamino)-3-(2,2,2-trifluoroethoxy)propyl]-2-(2,2,3,3,3-pentafluoropropanoyloxy)phenyl] 2,2,3,3,3-pentafluoropropanoate is O=C(OCC(F)(F)F)C(Cc1ccc(OC(=O)C(F)(F)C(F)(F)F)c(OC(=O)C(F)(F)C(F)(F)F)c1)NC(=O)C(F)(F)C(F)(F)F.
What is the InChIKey of [4-[3-oxo-2-(2,2,3,3,3-pentafluoropropanoylamino)-3-(2,2,2-trifluoroethoxy)propyl]-2-(2,2,3,3,3-pentafluoropropanoyloxy)phenyl] 2,2,3,3,3-pentafluoropropanoate?
The InChIKey is GFFAEDKYDRYONH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H9F18NO7/c21-14(22,23)5-44-10(40)7(39-11(41)15(24,25)18(30,31)32)3-6-1-2-8(45-12(42)16(26,27)19(33,34)35)9(4-6)46-13(43)17(28,29)20(36,37)38/h1-2,4,7H,3,5H2,(H,39,41).
What are the key properties of [4-[3-oxo-2-(2,2,3,3,3-pentafluoropropanoylamino)-3-(2,2,2-trifluoroethoxy)propyl]-2-(2,2,3,3,3-pentafluoropropanoyloxy)phenyl] 2,2,3,3,3-pentafluoropropanoate?
[4-[3-oxo-2-(2,2,3,3,3-pentafluoropropanoylamino)-3-(2,2,2-trifluoroethoxy)propyl]-2-(2,2,3,3,3-pentafluoropropanoyloxy)phenyl] 2,2,3,3,3-pentafluoropropanoate has a molecular weight of 717.26 g/mol, XLogP of 5.22, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[3-oxo-2-(2,2,3,3,3-pentafluoropropanoylamino)-3-(2,2,2-trifluoroethoxy)propyl]-2-(2,2,3,3,3-pentafluoropropanoyloxy)phenyl] 2,2,3,3,3-pentafluoropropanoate is sourced from PubChem (CID 528874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).