[[2,2,2-trifluoro-1-[3-fluoro-4-(5-formyl-2-hydroxyphenyl)phenyl]ethyl]amino] pentanoate

C20H19F4NO4 — CID 175785851

IUPAC[[2,2,2-trifluoro-1-[3-fluoro-4-(5-formyl-2-hydroxyphenyl)phenyl]ethyl]amino] pentanoate
SMILESCCCCC(=O)ONC(c1ccc(-c2cc(C=O)ccc2O)c(F)c1)C(F)(F)F
InChIInChI=1S/C20H19F4NO4/c1-2-3-4-18(28)29-25-19(20(22,23)24)13-6-7-14(16(21)10-13)15-9-12(11-26)5-8-17(15)27/h5-11,19,25,27H,2-4H2,1H3
InChIKeyJLCRLTRCCXWEHJ-UHFFFAOYSA-N
MW413.37 g/mol
LogP4.85
Rot. Bonds8

About [[2,2,2-trifluoro-1-[3-fluoro-4-(5-formyl-2-hydroxyphenyl)phenyl]ethyl]amino] pentanoate

[[2,2,2-trifluoro-1-[3-fluoro-4-(5-formyl-2-hydroxyphenyl)phenyl]ethyl]amino] pentanoate (PubChem CID 175785851) has the molecular formula C20H19F4NO4 and a molecular weight of 413.37 g/mol. Its IUPAC name is [[2,2,2-trifluoro-1-[3-fluoro-4-(5-formyl-2-hydroxyphenyl)phenyl]ethyl]amino] pentanoate.

Molecular Properties

Compound Name[[2,2,2-trifluoro-1-[3-fluoro-4-(5-formyl-2-hydroxyphenyl)phenyl]ethyl]amino] pentanoate
PubChem CID175785851
Molecular FormulaC20H19F4NO4
Molecular Weight413.37 g/mol
Exact Mass413.13
IUPAC Name[[2,2,2-trifluoro-1-[3-fluoro-4-(5-formyl-2-hydroxyphenyl)phenyl]ethyl]amino] pentanoate
SMILESCCCCC(=O)ONC(c1ccc(-c2cc(C=O)ccc2O)c(F)c1)C(F)(F)F
InChIInChI=1S/C20H19F4NO4/c1-2-3-4-18(28)29-25-19(20(22,23)24)13-6-7-14(16(21)10-13)15-9-12(11-26)5-8-17(15)27/h5-11,19,25,27H,2-4H2,1H3
InChIKeyJLCRLTRCCXWEHJ-UHFFFAOYSA-N
XLogP4.85
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.37
LogP ≤ 54.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [[2,2,2-trifluoro-1-[3-fluoro-4-(5-formyl-2-hydroxyphenyl)phenyl]ethyl]amino] pentanoate?
The IUPAC name of [[2,2,2-trifluoro-1-[3-fluoro-4-(5-formyl-2-hydroxyphenyl)phenyl]ethyl]amino] pentanoate (CID 175785851) is [[2,2,2-trifluoro-1-[3-fluoro-4-(5-formyl-2-hydroxyphenyl)phenyl]ethyl]amino] pentanoate.
What is the SMILES notation for [[2,2,2-trifluoro-1-[3-fluoro-4-(5-formyl-2-hydroxyphenyl)phenyl]ethyl]amino] pentanoate?
The canonical SMILES for [[2,2,2-trifluoro-1-[3-fluoro-4-(5-formyl-2-hydroxyphenyl)phenyl]ethyl]amino] pentanoate is CCCCC(=O)ONC(c1ccc(-c2cc(C=O)ccc2O)c(F)c1)C(F)(F)F.
What is the InChIKey of [[2,2,2-trifluoro-1-[3-fluoro-4-(5-formyl-2-hydroxyphenyl)phenyl]ethyl]amino] pentanoate?
The InChIKey is JLCRLTRCCXWEHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19F4NO4/c1-2-3-4-18(28)29-25-19(20(22,23)24)13-6-7-14(16(21)10-13)15-9-12(11-26)5-8-17(15)27/h5-11,19,25,27H,2-4H2,1H3.
What are the key properties of [[2,2,2-trifluoro-1-[3-fluoro-4-(5-formyl-2-hydroxyphenyl)phenyl]ethyl]amino] pentanoate?
[[2,2,2-trifluoro-1-[3-fluoro-4-(5-formyl-2-hydroxyphenyl)phenyl]ethyl]amino] pentanoate has a molecular weight of 413.37 g/mol, XLogP of 4.85, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [[2,2,2-trifluoro-1-[3-fluoro-4-(5-formyl-2-hydroxyphenyl)phenyl]ethyl]amino] pentanoate is sourced from PubChem (CID 175785851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).