2-[7-[2-[[3,4-bis(trifluoromethyl)phenyl]carbamoylamino]ethoxy]heptoxy]acetic acid

C20H26F6N2O5 — CID 158833487

IUPAC2-[7-[2-[[3,4-bis(trifluoromethyl)phenyl]carbamoylamino]ethoxy]heptoxy]acetic acid
SMILESO=C(O)COCCCCCCCOCCNC(=O)Nc1ccc(C(F)(F)F)c(C(F)(F)F)c1
InChIInChI=1S/C20H26F6N2O5/c21-19(22,23)15-7-6-14(12-16(15)20(24,25)26)28-18(31)27-8-11-32-9-4-2-1-3-5-10-33-13-17(29)30/h6-7,12H,1-5,8-11,13H2,(H,29,30)(H2,27,28,31)
InChIKeyIXILZLVOOXEMDQ-UHFFFAOYSA-N
MW488.43 g/mol
LogP4.91
Rot. Bonds14

About 2-[7-[2-[[3,4-bis(trifluoromethyl)phenyl]carbamoylamino]ethoxy]heptoxy]acetic acid

2-[7-[2-[[3,4-bis(trifluoromethyl)phenyl]carbamoylamino]ethoxy]heptoxy]acetic acid (PubChem CID 158833487) has the molecular formula C20H26F6N2O5 and a molecular weight of 488.43 g/mol. Its IUPAC name is 2-[7-[2-[[3,4-bis(trifluoromethyl)phenyl]carbamoylamino]ethoxy]heptoxy]acetic acid.

Molecular Properties

Compound Name2-[7-[2-[[3,4-bis(trifluoromethyl)phenyl]carbamoylamino]ethoxy]heptoxy]acetic acid
PubChem CID158833487
Molecular FormulaC20H26F6N2O5
Molecular Weight488.43 g/mol
Exact Mass488.17
IUPAC Name2-[7-[2-[[3,4-bis(trifluoromethyl)phenyl]carbamoylamino]ethoxy]heptoxy]acetic acid
SMILESO=C(O)COCCCCCCCOCCNC(=O)Nc1ccc(C(F)(F)F)c(C(F)(F)F)c1
InChIInChI=1S/C20H26F6N2O5/c21-19(22,23)15-7-6-14(12-16(15)20(24,25)26)28-18(31)27-8-11-32-9-4-2-1-3-5-10-33-13-17(29)30/h6-7,12H,1-5,8-11,13H2,(H,29,30)(H2,27,28,31)
InChIKeyIXILZLVOOXEMDQ-UHFFFAOYSA-N
XLogP4.91
TPSA96.89 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.43
LogP ≤ 54.91
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[7-[2-[[3,4-bis(trifluoromethyl)phenyl]carbamoylamino]ethoxy]heptoxy]acetic acid?
The IUPAC name of 2-[7-[2-[[3,4-bis(trifluoromethyl)phenyl]carbamoylamino]ethoxy]heptoxy]acetic acid (CID 158833487) is 2-[7-[2-[[3,4-bis(trifluoromethyl)phenyl]carbamoylamino]ethoxy]heptoxy]acetic acid.
What is the SMILES notation for 2-[7-[2-[[3,4-bis(trifluoromethyl)phenyl]carbamoylamino]ethoxy]heptoxy]acetic acid?
The canonical SMILES for 2-[7-[2-[[3,4-bis(trifluoromethyl)phenyl]carbamoylamino]ethoxy]heptoxy]acetic acid is O=C(O)COCCCCCCCOCCNC(=O)Nc1ccc(C(F)(F)F)c(C(F)(F)F)c1.
What is the InChIKey of 2-[7-[2-[[3,4-bis(trifluoromethyl)phenyl]carbamoylamino]ethoxy]heptoxy]acetic acid?
The InChIKey is IXILZLVOOXEMDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26F6N2O5/c21-19(22,23)15-7-6-14(12-16(15)20(24,25)26)28-18(31)27-8-11-32-9-4-2-1-3-5-10-33-13-17(29)30/h6-7,12H,1-5,8-11,13H2,(H,29,30)(H2,27,28,31).
What are the key properties of 2-[7-[2-[[3,4-bis(trifluoromethyl)phenyl]carbamoylamino]ethoxy]heptoxy]acetic acid?
2-[7-[2-[[3,4-bis(trifluoromethyl)phenyl]carbamoylamino]ethoxy]heptoxy]acetic acid has a molecular weight of 488.43 g/mol, XLogP of 4.91, 14 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[7-[2-[[3,4-bis(trifluoromethyl)phenyl]carbamoylamino]ethoxy]heptoxy]acetic acid is sourced from PubChem (CID 158833487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).