3-[[[2-methoxy-4-(trifluoromethoxy)benzoyl]amino]methyl]-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazole-5-carboxylic acid

C16H15F3N4O5 — CID 134789871

IUPAC3-[[[2-methoxy-4-(trifluoromethoxy)benzoyl]amino]methyl]-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazole-5-carboxylic acid
SMILESCOc1cc(OC(F)(F)F)ccc1C(=O)NCc1nnc2n1C(C(=O)O)CC2
InChIInChI=1S/C16H15F3N4O5/c1-27-11-6-8(28-16(17,18)19)2-3-9(11)14(24)20-7-13-22-21-12-5-4-10(15(25)26)23(12)13/h2-3,6,10H,4-5,7H2,1H3,(H,20,24)(H,25,26)
InChIKeyGFKSALITHILPKX-UHFFFAOYSA-N
MW400.31 g/mol
LogP1.69
Rot. Bonds6

About 3-[[[2-methoxy-4-(trifluoromethoxy)benzoyl]amino]methyl]-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazole-5-carboxylic acid

3-[[[2-methoxy-4-(trifluoromethoxy)benzoyl]amino]methyl]-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazole-5-carboxylic acid (PubChem CID 134789871) has the molecular formula C16H15F3N4O5 and a molecular weight of 400.31 g/mol. Its IUPAC name is 3-[[[2-methoxy-4-(trifluoromethoxy)benzoyl]amino]methyl]-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazole-5-carboxylic acid.

Molecular Properties

Compound Name3-[[[2-methoxy-4-(trifluoromethoxy)benzoyl]amino]methyl]-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazole-5-carboxylic acid
PubChem CID134789871
Molecular FormulaC16H15F3N4O5
Molecular Weight400.31 g/mol
Exact Mass400.10
IUPAC Name3-[[[2-methoxy-4-(trifluoromethoxy)benzoyl]amino]methyl]-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazole-5-carboxylic acid
SMILESCOc1cc(OC(F)(F)F)ccc1C(=O)NCc1nnc2n1C(C(=O)O)CC2
InChIInChI=1S/C16H15F3N4O5/c1-27-11-6-8(28-16(17,18)19)2-3-9(11)14(24)20-7-13-22-21-12-5-4-10(15(25)26)23(12)13/h2-3,6,10H,4-5,7H2,1H3,(H,20,24)(H,25,26)
InChIKeyGFKSALITHILPKX-UHFFFAOYSA-N
XLogP1.69
TPSA115.57 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.31
LogP ≤ 51.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 3-[[[2-methoxy-4-(trifluoromethoxy)benzoyl]amino]methyl]-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazole-5-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-[[[2-methoxy-4-(trifluoromethoxy)benzoyl]amino]methyl]-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazole-5-carboxylic acid?
The IUPAC name of 3-[[[2-methoxy-4-(trifluoromethoxy)benzoyl]amino]methyl]-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazole-5-carboxylic acid (CID 134789871) is 3-[[[2-methoxy-4-(trifluoromethoxy)benzoyl]amino]methyl]-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazole-5-carboxylic acid.
What is the SMILES notation for 3-[[[2-methoxy-4-(trifluoromethoxy)benzoyl]amino]methyl]-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazole-5-carboxylic acid?
The canonical SMILES for 3-[[[2-methoxy-4-(trifluoromethoxy)benzoyl]amino]methyl]-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazole-5-carboxylic acid is COc1cc(OC(F)(F)F)ccc1C(=O)NCc1nnc2n1C(C(=O)O)CC2.
What is the InChIKey of 3-[[[2-methoxy-4-(trifluoromethoxy)benzoyl]amino]methyl]-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazole-5-carboxylic acid?
The InChIKey is GFKSALITHILPKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15F3N4O5/c1-27-11-6-8(28-16(17,18)19)2-3-9(11)14(24)20-7-13-22-21-12-5-4-10(15(25)26)23(12)13/h2-3,6,10H,4-5,7H2,1H3,(H,20,24)(H,25,26).
What are the key properties of 3-[[[2-methoxy-4-(trifluoromethoxy)benzoyl]amino]methyl]-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazole-5-carboxylic acid?
3-[[[2-methoxy-4-(trifluoromethoxy)benzoyl]amino]methyl]-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazole-5-carboxylic acid has a molecular weight of 400.31 g/mol, XLogP of 1.69, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[[2-methoxy-4-(trifluoromethoxy)benzoyl]amino]methyl]-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazole-5-carboxylic acid is sourced from PubChem (CID 134789871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).