N-[4-[4-acetamido-5-amino-2-(trifluoromethyl)phenoxy]-2-amino-5-(trifluoromethyl)phenyl]acetamide

C18H16F6N4O3 — CID 171392865

IUPACN-[4-[4-acetamido-5-amino-2-(trifluoromethyl)phenoxy]-2-amino-5-(trifluoromethyl)phenyl]acetamide
SMILESCC(=O)Nc1cc(C(F)(F)F)c(Oc2cc(N)c(NC(C)=O)cc2C(F)(F)F)cc1N
InChIInChI=1S/C18H16F6N4O3/c1-7(29)27-13-3-9(17(19,20)21)15(5-11(13)25)31-16-6-12(26)14(28-8(2)30)4-10(16)18(22,23)24/h3-6H,25-26H2,1-2H3,(H,27,29)(H,28,30)
InChIKeyLSLAUXUFDAXVLQ-UHFFFAOYSA-N
MW450.34 g/mol
LogP4.60
Rot. Bonds4

About N-[4-[4-acetamido-5-amino-2-(trifluoromethyl)phenoxy]-2-amino-5-(trifluoromethyl)phenyl]acetamide

N-[4-[4-acetamido-5-amino-2-(trifluoromethyl)phenoxy]-2-amino-5-(trifluoromethyl)phenyl]acetamide (PubChem CID 171392865) has the molecular formula C18H16F6N4O3 and a molecular weight of 450.34 g/mol. Its IUPAC name is N-[4-[4-acetamido-5-amino-2-(trifluoromethyl)phenoxy]-2-amino-5-(trifluoromethyl)phenyl]acetamide.

Molecular Properties

Compound NameN-[4-[4-acetamido-5-amino-2-(trifluoromethyl)phenoxy]-2-amino-5-(trifluoromethyl)phenyl]acetamide
PubChem CID171392865
Molecular FormulaC18H16F6N4O3
Molecular Weight450.34 g/mol
Exact Mass450.11
IUPAC NameN-[4-[4-acetamido-5-amino-2-(trifluoromethyl)phenoxy]-2-amino-5-(trifluoromethyl)phenyl]acetamide
SMILESCC(=O)Nc1cc(C(F)(F)F)c(Oc2cc(N)c(NC(C)=O)cc2C(F)(F)F)cc1N
InChIInChI=1S/C18H16F6N4O3/c1-7(29)27-13-3-9(17(19,20)21)15(5-11(13)25)31-16-6-12(26)14(28-8(2)30)4-10(16)18(22,23)24/h3-6H,25-26H2,1-2H3,(H,27,29)(H,28,30)
InChIKeyLSLAUXUFDAXVLQ-UHFFFAOYSA-N
XLogP4.60
TPSA119.47 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.34
LogP ≤ 54.60
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[4-[4-acetamido-5-amino-2-(trifluoromethyl)phenoxy]-2-amino-5-(trifluoromethyl)phenyl]acetamide?
The IUPAC name of N-[4-[4-acetamido-5-amino-2-(trifluoromethyl)phenoxy]-2-amino-5-(trifluoromethyl)phenyl]acetamide (CID 171392865) is N-[4-[4-acetamido-5-amino-2-(trifluoromethyl)phenoxy]-2-amino-5-(trifluoromethyl)phenyl]acetamide.
What is the SMILES notation for N-[4-[4-acetamido-5-amino-2-(trifluoromethyl)phenoxy]-2-amino-5-(trifluoromethyl)phenyl]acetamide?
The canonical SMILES for N-[4-[4-acetamido-5-amino-2-(trifluoromethyl)phenoxy]-2-amino-5-(trifluoromethyl)phenyl]acetamide is CC(=O)Nc1cc(C(F)(F)F)c(Oc2cc(N)c(NC(C)=O)cc2C(F)(F)F)cc1N.
What is the InChIKey of N-[4-[4-acetamido-5-amino-2-(trifluoromethyl)phenoxy]-2-amino-5-(trifluoromethyl)phenyl]acetamide?
The InChIKey is LSLAUXUFDAXVLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16F6N4O3/c1-7(29)27-13-3-9(17(19,20)21)15(5-11(13)25)31-16-6-12(26)14(28-8(2)30)4-10(16)18(22,23)24/h3-6H,25-26H2,1-2H3,(H,27,29)(H,28,30).
What are the key properties of N-[4-[4-acetamido-5-amino-2-(trifluoromethyl)phenoxy]-2-amino-5-(trifluoromethyl)phenyl]acetamide?
N-[4-[4-acetamido-5-amino-2-(trifluoromethyl)phenoxy]-2-amino-5-(trifluoromethyl)phenyl]acetamide has a molecular weight of 450.34 g/mol, XLogP of 4.60, 4 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[4-acetamido-5-amino-2-(trifluoromethyl)phenoxy]-2-amino-5-(trifluoromethyl)phenyl]acetamide is sourced from PubChem (CID 171392865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).