2-(2,5-dimethylpyrrol-1-yl)-4-[[(E)-[5-fluoro-2-(trifluoromethyl)phenyl]methylideneamino]carbamoyl]benzoic acid

C22H17F4N3O3 — CID 90154663

IUPAC2-(2,5-dimethylpyrrol-1-yl)-4-[[(E)-[5-fluoro-2-(trifluoromethyl)phenyl]methylideneamino]carbamoyl]benzoic acid
SMILESCc1ccc(C)n1-c1cc(C(=O)N/N=C/c2cc(F)ccc2C(F)(F)F)ccc1C(=O)O
InChIInChI=1S/C22H17F4N3O3/c1-12-3-4-13(2)29(12)19-10-14(5-7-17(19)21(31)32)20(30)28-27-11-15-9-16(23)6-8-18(15)22(24,25)26/h3-11H,1-2H3,(H,28,30)(H,31,32)/b27-11+
InChIKeyVHAUTADTOGJHAR-LUOAPIJWSA-N
MW447.39 g/mol
LogP4.71
Rot. Bonds5

About 2-(2,5-dimethylpyrrol-1-yl)-4-[[(E)-[5-fluoro-2-(trifluoromethyl)phenyl]methylideneamino]carbamoyl]benzoic acid

2-(2,5-dimethylpyrrol-1-yl)-4-[[(E)-[5-fluoro-2-(trifluoromethyl)phenyl]methylideneamino]carbamoyl]benzoic acid (PubChem CID 90154663) has the molecular formula C22H17F4N3O3 and a molecular weight of 447.39 g/mol. Its IUPAC name is 2-(2,5-dimethylpyrrol-1-yl)-4-[[(E)-[5-fluoro-2-(trifluoromethyl)phenyl]methylideneamino]carbamoyl]benzoic acid.

Molecular Properties

Compound Name2-(2,5-dimethylpyrrol-1-yl)-4-[[(E)-[5-fluoro-2-(trifluoromethyl)phenyl]methylideneamino]carbamoyl]benzoic acid
PubChem CID90154663
Molecular FormulaC22H17F4N3O3
Molecular Weight447.39 g/mol
Exact Mass447.12
IUPAC Name2-(2,5-dimethylpyrrol-1-yl)-4-[[(E)-[5-fluoro-2-(trifluoromethyl)phenyl]methylideneamino]carbamoyl]benzoic acid
SMILESCc1ccc(C)n1-c1cc(C(=O)N/N=C/c2cc(F)ccc2C(F)(F)F)ccc1C(=O)O
InChIInChI=1S/C22H17F4N3O3/c1-12-3-4-13(2)29(12)19-10-14(5-7-17(19)21(31)32)20(30)28-27-11-15-9-16(23)6-8-18(15)22(24,25)26/h3-11H,1-2H3,(H,28,30)(H,31,32)/b27-11+
InChIKeyVHAUTADTOGJHAR-LUOAPIJWSA-N
XLogP4.71
TPSA83.69 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.39
LogP ≤ 54.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(2,5-dimethylpyrrol-1-yl)-4-[[(E)-[5-fluoro-2-(trifluoromethyl)phenyl]methylideneamino]carbamoyl]benzoic acid?
The IUPAC name of 2-(2,5-dimethylpyrrol-1-yl)-4-[[(E)-[5-fluoro-2-(trifluoromethyl)phenyl]methylideneamino]carbamoyl]benzoic acid (CID 90154663) is 2-(2,5-dimethylpyrrol-1-yl)-4-[[(E)-[5-fluoro-2-(trifluoromethyl)phenyl]methylideneamino]carbamoyl]benzoic acid.
What is the SMILES notation for 2-(2,5-dimethylpyrrol-1-yl)-4-[[(E)-[5-fluoro-2-(trifluoromethyl)phenyl]methylideneamino]carbamoyl]benzoic acid?
The canonical SMILES for 2-(2,5-dimethylpyrrol-1-yl)-4-[[(E)-[5-fluoro-2-(trifluoromethyl)phenyl]methylideneamino]carbamoyl]benzoic acid is Cc1ccc(C)n1-c1cc(C(=O)N/N=C/c2cc(F)ccc2C(F)(F)F)ccc1C(=O)O.
What is the InChIKey of 2-(2,5-dimethylpyrrol-1-yl)-4-[[(E)-[5-fluoro-2-(trifluoromethyl)phenyl]methylideneamino]carbamoyl]benzoic acid?
The InChIKey is VHAUTADTOGJHAR-LUOAPIJWSA-N. The full InChI is InChI=1S/C22H17F4N3O3/c1-12-3-4-13(2)29(12)19-10-14(5-7-17(19)21(31)32)20(30)28-27-11-15-9-16(23)6-8-18(15)22(24,25)26/h3-11H,1-2H3,(H,28,30)(H,31,32)/b27-11+.
What are the key properties of 2-(2,5-dimethylpyrrol-1-yl)-4-[[(E)-[5-fluoro-2-(trifluoromethyl)phenyl]methylideneamino]carbamoyl]benzoic acid?
2-(2,5-dimethylpyrrol-1-yl)-4-[[(E)-[5-fluoro-2-(trifluoromethyl)phenyl]methylideneamino]carbamoyl]benzoic acid has a molecular weight of 447.39 g/mol, XLogP of 4.71, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,5-dimethylpyrrol-1-yl)-4-[[(E)-[5-fluoro-2-(trifluoromethyl)phenyl]methylideneamino]carbamoyl]benzoic acid is sourced from PubChem (CID 90154663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).