2-amino-3-[[2-(trifluoromethyl)phenyl]methylcarbamoylcarbamoyl]benzoic acid

C17H14F3N3O4 — CID 142955362

IUPAC2-amino-3-[[2-(trifluoromethyl)phenyl]methylcarbamoylcarbamoyl]benzoic acid
SMILESNc1c(C(=O)O)cccc1C(=O)NC(=O)NCc1ccccc1C(F)(F)F
InChIInChI=1S/C17H14F3N3O4/c18-17(19,20)12-7-2-1-4-9(12)8-22-16(27)23-14(24)10-5-3-6-11(13(10)21)15(25)26/h1-7H,8,21H2,(H,25,26)(H2,22,23,24,27)
InChIKeyPDXGRXKAIRNSHB-UHFFFAOYSA-N
MW381.31 g/mol
LogP2.63
Rot. Bonds4

About 2-amino-3-[[2-(trifluoromethyl)phenyl]methylcarbamoylcarbamoyl]benzoic acid

2-amino-3-[[2-(trifluoromethyl)phenyl]methylcarbamoylcarbamoyl]benzoic acid (PubChem CID 142955362) has the molecular formula C17H14F3N3O4 and a molecular weight of 381.31 g/mol. Its IUPAC name is 2-amino-3-[[2-(trifluoromethyl)phenyl]methylcarbamoylcarbamoyl]benzoic acid.

Molecular Properties

Compound Name2-amino-3-[[2-(trifluoromethyl)phenyl]methylcarbamoylcarbamoyl]benzoic acid
PubChem CID142955362
Molecular FormulaC17H14F3N3O4
Molecular Weight381.31 g/mol
Exact Mass381.09
IUPAC Name2-amino-3-[[2-(trifluoromethyl)phenyl]methylcarbamoylcarbamoyl]benzoic acid
SMILESNc1c(C(=O)O)cccc1C(=O)NC(=O)NCc1ccccc1C(F)(F)F
InChIInChI=1S/C17H14F3N3O4/c18-17(19,20)12-7-2-1-4-9(12)8-22-16(27)23-14(24)10-5-3-6-11(13(10)21)15(25)26/h1-7H,8,21H2,(H,25,26)(H2,22,23,24,27)
InChIKeyPDXGRXKAIRNSHB-UHFFFAOYSA-N
XLogP2.63
TPSA121.52 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.31
LogP ≤ 52.63
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-amino-3-[[2-(trifluoromethyl)phenyl]methylcarbamoylcarbamoyl]benzoic acid?
The IUPAC name of 2-amino-3-[[2-(trifluoromethyl)phenyl]methylcarbamoylcarbamoyl]benzoic acid (CID 142955362) is 2-amino-3-[[2-(trifluoromethyl)phenyl]methylcarbamoylcarbamoyl]benzoic acid.
What is the SMILES notation for 2-amino-3-[[2-(trifluoromethyl)phenyl]methylcarbamoylcarbamoyl]benzoic acid?
The canonical SMILES for 2-amino-3-[[2-(trifluoromethyl)phenyl]methylcarbamoylcarbamoyl]benzoic acid is Nc1c(C(=O)O)cccc1C(=O)NC(=O)NCc1ccccc1C(F)(F)F.
What is the InChIKey of 2-amino-3-[[2-(trifluoromethyl)phenyl]methylcarbamoylcarbamoyl]benzoic acid?
The InChIKey is PDXGRXKAIRNSHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14F3N3O4/c18-17(19,20)12-7-2-1-4-9(12)8-22-16(27)23-14(24)10-5-3-6-11(13(10)21)15(25)26/h1-7H,8,21H2,(H,25,26)(H2,22,23,24,27).
What are the key properties of 2-amino-3-[[2-(trifluoromethyl)phenyl]methylcarbamoylcarbamoyl]benzoic acid?
2-amino-3-[[2-(trifluoromethyl)phenyl]methylcarbamoylcarbamoyl]benzoic acid has a molecular weight of 381.31 g/mol, XLogP of 2.63, 4 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-3-[[2-(trifluoromethyl)phenyl]methylcarbamoylcarbamoyl]benzoic acid is sourced from PubChem (CID 142955362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).