4-[1-(dimethylcarbamoylamino)-2-[(2,2,2-trifluoroacetyl)amino]propoxy]benzoic acid

C15H18F3N3O5 — CID 142787475

IUPAC4-[1-(dimethylcarbamoylamino)-2-[(2,2,2-trifluoroacetyl)amino]propoxy]benzoic acid
SMILESCC(NC(=O)C(F)(F)F)C(NC(=O)N(C)C)Oc1ccc(C(=O)O)cc1
InChIInChI=1S/C15H18F3N3O5/c1-8(19-13(24)15(16,17)18)11(20-14(25)21(2)3)26-10-6-4-9(5-7-10)12(22)23/h4-8,11H,1-3H3,(H,19,24)(H,20,25)(H,22,23)
InChIKeyDZNNEAKQZQJLBJ-UHFFFAOYSA-N
MW377.32 g/mol
LogP1.43
Rot. Bonds6

About 4-[1-(dimethylcarbamoylamino)-2-[(2,2,2-trifluoroacetyl)amino]propoxy]benzoic acid

4-[1-(dimethylcarbamoylamino)-2-[(2,2,2-trifluoroacetyl)amino]propoxy]benzoic acid (PubChem CID 142787475) has the molecular formula C15H18F3N3O5 and a molecular weight of 377.32 g/mol. Its IUPAC name is 4-[1-(dimethylcarbamoylamino)-2-[(2,2,2-trifluoroacetyl)amino]propoxy]benzoic acid.

Molecular Properties

Compound Name4-[1-(dimethylcarbamoylamino)-2-[(2,2,2-trifluoroacetyl)amino]propoxy]benzoic acid
PubChem CID142787475
Molecular FormulaC15H18F3N3O5
Molecular Weight377.32 g/mol
Exact Mass377.12
IUPAC Name4-[1-(dimethylcarbamoylamino)-2-[(2,2,2-trifluoroacetyl)amino]propoxy]benzoic acid
SMILESCC(NC(=O)C(F)(F)F)C(NC(=O)N(C)C)Oc1ccc(C(=O)O)cc1
InChIInChI=1S/C15H18F3N3O5/c1-8(19-13(24)15(16,17)18)11(20-14(25)21(2)3)26-10-6-4-9(5-7-10)12(22)23/h4-8,11H,1-3H3,(H,19,24)(H,20,25)(H,22,23)
InChIKeyDZNNEAKQZQJLBJ-UHFFFAOYSA-N
XLogP1.43
TPSA107.97 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.32
LogP ≤ 51.43
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[1-(dimethylcarbamoylamino)-2-[(2,2,2-trifluoroacetyl)amino]propoxy]benzoic acid?
The IUPAC name of 4-[1-(dimethylcarbamoylamino)-2-[(2,2,2-trifluoroacetyl)amino]propoxy]benzoic acid (CID 142787475) is 4-[1-(dimethylcarbamoylamino)-2-[(2,2,2-trifluoroacetyl)amino]propoxy]benzoic acid.
What is the SMILES notation for 4-[1-(dimethylcarbamoylamino)-2-[(2,2,2-trifluoroacetyl)amino]propoxy]benzoic acid?
The canonical SMILES for 4-[1-(dimethylcarbamoylamino)-2-[(2,2,2-trifluoroacetyl)amino]propoxy]benzoic acid is CC(NC(=O)C(F)(F)F)C(NC(=O)N(C)C)Oc1ccc(C(=O)O)cc1.
What is the InChIKey of 4-[1-(dimethylcarbamoylamino)-2-[(2,2,2-trifluoroacetyl)amino]propoxy]benzoic acid?
The InChIKey is DZNNEAKQZQJLBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18F3N3O5/c1-8(19-13(24)15(16,17)18)11(20-14(25)21(2)3)26-10-6-4-9(5-7-10)12(22)23/h4-8,11H,1-3H3,(H,19,24)(H,20,25)(H,22,23).
What are the key properties of 4-[1-(dimethylcarbamoylamino)-2-[(2,2,2-trifluoroacetyl)amino]propoxy]benzoic acid?
4-[1-(dimethylcarbamoylamino)-2-[(2,2,2-trifluoroacetyl)amino]propoxy]benzoic acid has a molecular weight of 377.32 g/mol, XLogP of 1.43, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-(dimethylcarbamoylamino)-2-[(2,2,2-trifluoroacetyl)amino]propoxy]benzoic acid is sourced from PubChem (CID 142787475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).