4-[4-(5-bromo-1,3-oxazol-2-yl)-2-[[2-chloro-6-(trifluoromethyl)benzoyl]amino]benzenecarboximidoyl]-3-fluorobenzoic acid

C25H13BrClF4N3O4 — CID 144574781

IUPAC4-[4-(5-bromo-1,3-oxazol-2-yl)-2-[[2-chloro-6-(trifluoromethyl)benzoyl]amino]benzenecarboximidoyl]-3-fluorobenzoic acid
SMILES[H]/N=C(\c1ccc(C(=O)O)cc1F)c1ccc(-c2ncc(Br)o2)cc1NC(=O)c1c(Cl)cccc1C(F)(F)F
InChIInChI=1S/C25H13BrClF4N3O4/c26-19-10-33-23(38-19)11-4-7-14(21(32)13-6-5-12(24(36)37)8-17(13)28)18(9-11)34-22(35)20-15(25(29,30)31)2-1-3-16(20)27/h1-10,32H,(H,34,35)(H,36,37)/b32-21+
InChIKeyVHQDARSYTSONNH-RUMWWMSVSA-N
MW610.75 g/mol
LogP7.28
Rot. Bonds6

About 4-[4-(5-bromo-1,3-oxazol-2-yl)-2-[[2-chloro-6-(trifluoromethyl)benzoyl]amino]benzenecarboximidoyl]-3-fluorobenzoic acid

4-[4-(5-bromo-1,3-oxazol-2-yl)-2-[[2-chloro-6-(trifluoromethyl)benzoyl]amino]benzenecarboximidoyl]-3-fluorobenzoic acid (PubChem CID 144574781) has the molecular formula C25H13BrClF4N3O4 and a molecular weight of 610.75 g/mol. Its IUPAC name is 4-[4-(5-bromo-1,3-oxazol-2-yl)-2-[[2-chloro-6-(trifluoromethyl)benzoyl]amino]benzenecarboximidoyl]-3-fluorobenzoic acid.

Molecular Properties

Compound Name4-[4-(5-bromo-1,3-oxazol-2-yl)-2-[[2-chloro-6-(trifluoromethyl)benzoyl]amino]benzenecarboximidoyl]-3-fluorobenzoic acid
PubChem CID144574781
Molecular FormulaC25H13BrClF4N3O4
Molecular Weight610.75 g/mol
Exact Mass608.97
IUPAC Name4-[4-(5-bromo-1,3-oxazol-2-yl)-2-[[2-chloro-6-(trifluoromethyl)benzoyl]amino]benzenecarboximidoyl]-3-fluorobenzoic acid
SMILES[H]/N=C(\c1ccc(C(=O)O)cc1F)c1ccc(-c2ncc(Br)o2)cc1NC(=O)c1c(Cl)cccc1C(F)(F)F
InChIInChI=1S/C25H13BrClF4N3O4/c26-19-10-33-23(38-19)11-4-7-14(21(32)13-6-5-12(24(36)37)8-17(13)28)18(9-11)34-22(35)20-15(25(29,30)31)2-1-3-16(20)27/h1-10,32H,(H,34,35)(H,36,37)/b32-21+
InChIKeyVHQDARSYTSONNH-RUMWWMSVSA-N
XLogP7.28
TPSA116.28 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500610.75
LogP ≤ 57.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

4-[2-[[2-chloro-6-(trifluoromethyl)benzoyl]amino]-4-(ethoxycarbonylamino)benzenecarboximidoyl]-3-fluorobenzoic acid;methanol
CID 144574776
2-chloro-N-[2-(2-fluorobenzenecarboximidoyl)-5-(methylamino)phenyl]-6-(trifluoromethyl)benzamide
CID 144572402
N-[5-[acetyl(methyl)amino]-2-(2-fluorobenzenecarboximidoyl)phenyl]-2-chloro-6-(trifluoromethyl)benzamide;ethane;methyl acetate
CID 144572390
4-bromo-2-[(2-chloro-6-fluorobenzoyl)amino]benzoic acid
CID 60916637
4-[(2,6-dichlorobenzoyl)amino]-3-hydroxybenzoic acid
CID 60825182
4-[(2-bromo-6-fluorobenzoyl)amino]-3-chlorobenzoic acid
CID 114558539
4-[(2-chlorobenzoyl)amino]-3-fluorobenzoic acid
CID 63190036
methyl 4-[3-[(2-chloro-6-cyclohexylbenzoyl)amino]pyridine-2-carboximidoyl]-3-fluorobenzoate
CID 144574759
5-chloro-2-[(2,6-dichlorobenzoyl)amino]benzoic acid
CID 10427632
4-[1-[2-chloro-6-(trifluoromethyl)benzoyl]pyrazolo[4,3-d]pyrimidin-3-yl]-3-fluorobenzoic acid
CID 155538306
2-benzamido-4-(3-chloro-4-fluorophenyl)benzoic acid
CID 67341971
4-[(4-bromo-2-chlorobenzoyl)amino]-3-fluorobenzoic acid
CID 63190056

Frequently Asked Questions

What is the IUPAC name of 4-[4-(5-bromo-1,3-oxazol-2-yl)-2-[[2-chloro-6-(trifluoromethyl)benzoyl]amino]benzenecarboximidoyl]-3-fluorobenzoic acid?
The IUPAC name of 4-[4-(5-bromo-1,3-oxazol-2-yl)-2-[[2-chloro-6-(trifluoromethyl)benzoyl]amino]benzenecarboximidoyl]-3-fluorobenzoic acid (CID 144574781) is 4-[4-(5-bromo-1,3-oxazol-2-yl)-2-[[2-chloro-6-(trifluoromethyl)benzoyl]amino]benzenecarboximidoyl]-3-fluorobenzoic acid.
What is the SMILES notation for 4-[4-(5-bromo-1,3-oxazol-2-yl)-2-[[2-chloro-6-(trifluoromethyl)benzoyl]amino]benzenecarboximidoyl]-3-fluorobenzoic acid?
The canonical SMILES for 4-[4-(5-bromo-1,3-oxazol-2-yl)-2-[[2-chloro-6-(trifluoromethyl)benzoyl]amino]benzenecarboximidoyl]-3-fluorobenzoic acid is [H]/N=C(\c1ccc(C(=O)O)cc1F)c1ccc(-c2ncc(Br)o2)cc1NC(=O)c1c(Cl)cccc1C(F)(F)F.
What is the InChIKey of 4-[4-(5-bromo-1,3-oxazol-2-yl)-2-[[2-chloro-6-(trifluoromethyl)benzoyl]amino]benzenecarboximidoyl]-3-fluorobenzoic acid?
The InChIKey is VHQDARSYTSONNH-RUMWWMSVSA-N. The full InChI is InChI=1S/C25H13BrClF4N3O4/c26-19-10-33-23(38-19)11-4-7-14(21(32)13-6-5-12(24(36)37)8-17(13)28)18(9-11)34-22(35)20-15(25(29,30)31)2-1-3-16(20)27/h1-10,32H,(H,34,35)(H,36,37)/b32-21+.
What are the key properties of 4-[4-(5-bromo-1,3-oxazol-2-yl)-2-[[2-chloro-6-(trifluoromethyl)benzoyl]amino]benzenecarboximidoyl]-3-fluorobenzoic acid?
4-[4-(5-bromo-1,3-oxazol-2-yl)-2-[[2-chloro-6-(trifluoromethyl)benzoyl]amino]benzenecarboximidoyl]-3-fluorobenzoic acid has a molecular weight of 610.75 g/mol, XLogP of 7.28, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(5-bromo-1,3-oxazol-2-yl)-2-[[2-chloro-6-(trifluoromethyl)benzoyl]amino]benzenecarboximidoyl]-3-fluorobenzoic acid is sourced from PubChem (CID 144574781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).