2-[[methyl-[2-[2-(trifluoromethyl)phenoxy]ethyl]carbamoyl]amino]benzoic acid

C18H17F3N2O4 — CID 86272278

IUPAC2-[[methyl-[2-[2-(trifluoromethyl)phenoxy]ethyl]carbamoyl]amino]benzoic acid
SMILESCN(CCOc1ccccc1C(F)(F)F)C(=O)Nc1ccccc1C(=O)O
InChIInChI=1S/C18H17F3N2O4/c1-23(17(26)22-14-8-4-2-6-12(14)16(24)25)10-11-27-15-9-5-3-7-13(15)18(19,20)21/h2-9H,10-11H2,1H3,(H,22,26)(H,24,25)
InChIKeyOHPJJMHYSRRCBK-UHFFFAOYSA-N
MW382.34 g/mol
LogP3.95
Rot. Bonds6

About 2-[[methyl-[2-[2-(trifluoromethyl)phenoxy]ethyl]carbamoyl]amino]benzoic acid

2-[[methyl-[2-[2-(trifluoromethyl)phenoxy]ethyl]carbamoyl]amino]benzoic acid (PubChem CID 86272278) has the molecular formula C18H17F3N2O4 and a molecular weight of 382.34 g/mol. Its IUPAC name is 2-[[methyl-[2-[2-(trifluoromethyl)phenoxy]ethyl]carbamoyl]amino]benzoic acid.

Molecular Properties

Compound Name2-[[methyl-[2-[2-(trifluoromethyl)phenoxy]ethyl]carbamoyl]amino]benzoic acid
PubChem CID86272278
Molecular FormulaC18H17F3N2O4
Molecular Weight382.34 g/mol
Exact Mass382.11
IUPAC Name2-[[methyl-[2-[2-(trifluoromethyl)phenoxy]ethyl]carbamoyl]amino]benzoic acid
SMILESCN(CCOc1ccccc1C(F)(F)F)C(=O)Nc1ccccc1C(=O)O
InChIInChI=1S/C18H17F3N2O4/c1-23(17(26)22-14-8-4-2-6-12(14)16(24)25)10-11-27-15-9-5-3-7-13(15)18(19,20)21/h2-9H,10-11H2,1H3,(H,22,26)(H,24,25)
InChIKeyOHPJJMHYSRRCBK-UHFFFAOYSA-N
XLogP3.95
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.34
LogP ≤ 53.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[[methyl-[2-[2-(trifluoromethyl)phenoxy]ethyl]carbamoyl]amino]benzoic acid?
The IUPAC name of 2-[[methyl-[2-[2-(trifluoromethyl)phenoxy]ethyl]carbamoyl]amino]benzoic acid (CID 86272278) is 2-[[methyl-[2-[2-(trifluoromethyl)phenoxy]ethyl]carbamoyl]amino]benzoic acid.
What is the SMILES notation for 2-[[methyl-[2-[2-(trifluoromethyl)phenoxy]ethyl]carbamoyl]amino]benzoic acid?
The canonical SMILES for 2-[[methyl-[2-[2-(trifluoromethyl)phenoxy]ethyl]carbamoyl]amino]benzoic acid is CN(CCOc1ccccc1C(F)(F)F)C(=O)Nc1ccccc1C(=O)O.
What is the InChIKey of 2-[[methyl-[2-[2-(trifluoromethyl)phenoxy]ethyl]carbamoyl]amino]benzoic acid?
The InChIKey is OHPJJMHYSRRCBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17F3N2O4/c1-23(17(26)22-14-8-4-2-6-12(14)16(24)25)10-11-27-15-9-5-3-7-13(15)18(19,20)21/h2-9H,10-11H2,1H3,(H,22,26)(H,24,25).
What are the key properties of 2-[[methyl-[2-[2-(trifluoromethyl)phenoxy]ethyl]carbamoyl]amino]benzoic acid?
2-[[methyl-[2-[2-(trifluoromethyl)phenoxy]ethyl]carbamoyl]amino]benzoic acid has a molecular weight of 382.34 g/mol, XLogP of 3.95, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[methyl-[2-[2-(trifluoromethyl)phenoxy]ethyl]carbamoyl]amino]benzoic acid is sourced from PubChem (CID 86272278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).