3-[[5-chloro-4-fluoro-3-(4-morpholin-4-ylphenyl)-2-oxobenzimidazol-1-yl]methyl]-2-fluorobenzoic acid

C25H20ClF2N3O4 — CID 172633182

IUPAC3-[[5-chloro-4-fluoro-3-(4-morpholin-4-ylphenyl)-2-oxobenzimidazol-1-yl]methyl]-2-fluorobenzoic acid
SMILESO=C(O)c1cccc(Cn2c(=O)n(-c3ccc(N4CCOCC4)cc3)c3c(F)c(Cl)ccc32)c1F
InChIInChI=1S/C25H20ClF2N3O4/c26-19-8-9-20-23(22(19)28)31(17-6-4-16(5-7-17)29-10-12-35-13-11-29)25(34)30(20)14-15-2-1-3-18(21(15)27)24(32)33/h1-9H,10-14H2,(H,32,33)
InChIKeyVBSLTKNJOJUGBI-UHFFFAOYSA-N
MW499.90 g/mol
LogP4.31
Rot. Bonds5

About 3-[[5-chloro-4-fluoro-3-(4-morpholin-4-ylphenyl)-2-oxobenzimidazol-1-yl]methyl]-2-fluorobenzoic acid

3-[[5-chloro-4-fluoro-3-(4-morpholin-4-ylphenyl)-2-oxobenzimidazol-1-yl]methyl]-2-fluorobenzoic acid (PubChem CID 172633182) has the molecular formula C25H20ClF2N3O4 and a molecular weight of 499.90 g/mol. Its IUPAC name is 3-[[5-chloro-4-fluoro-3-(4-morpholin-4-ylphenyl)-2-oxobenzimidazol-1-yl]methyl]-2-fluorobenzoic acid.

Molecular Properties

Compound Name3-[[5-chloro-4-fluoro-3-(4-morpholin-4-ylphenyl)-2-oxobenzimidazol-1-yl]methyl]-2-fluorobenzoic acid
PubChem CID172633182
Molecular FormulaC25H20ClF2N3O4
Molecular Weight499.90 g/mol
Exact Mass499.11
IUPAC Name3-[[5-chloro-4-fluoro-3-(4-morpholin-4-ylphenyl)-2-oxobenzimidazol-1-yl]methyl]-2-fluorobenzoic acid
SMILESO=C(O)c1cccc(Cn2c(=O)n(-c3ccc(N4CCOCC4)cc3)c3c(F)c(Cl)ccc32)c1F
InChIInChI=1S/C25H20ClF2N3O4/c26-19-8-9-20-23(22(19)28)31(17-6-4-16(5-7-17)29-10-12-35-13-11-29)25(34)30(20)14-15-2-1-3-18(21(15)27)24(32)33/h1-9H,10-14H2,(H,32,33)
InChIKeyVBSLTKNJOJUGBI-UHFFFAOYSA-N
XLogP4.31
TPSA76.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.90
LogP ≤ 54.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Related Compounds

3-[[5-chloro-4-fluoro-3-(4-morpholin-4-ylphenyl)-2-oxobenzimidazol-1-yl]methyl]benzoic acid
CID 172633080
methyl 3-[[5-chloro-3-[4-(3,3-difluoropyrrolidin-1-yl)phenyl]-4-fluoro-2-oxobenzimidazol-1-yl]methyl]-2-fluorobenzoate
CID 172632737
3-[[5-chloro-3-[4-(oxan-4-yl)phenyl]-2-oxobenzimidazol-1-yl]methyl]-2-fluorobenzoic acid
CID 172632766
methyl 3-[[5-chloro-2-oxo-3-(4-piperazin-1-ylphenyl)benzimidazol-1-yl]methyl]-2-fluorobenzoate
CID 172632946
tert-butyl 4-[4-[6-chloro-3-[(2-fluoro-3-methoxycarbonylphenyl)methyl]-2-oxobenzimidazol-1-yl]phenyl]piperazine-1-carboxylate
CID 172632978
5-[[5-chloro-3-(4-morpholin-4-ylphenyl)-2-oxobenzimidazol-1-yl]methyl]-1,2-oxazole-3-carboxylic acid
CID 172633023
2-[[5-chloro-3-(4-morpholin-4-ylphenyl)-2-oxobenzimidazol-1-yl]methyl]-1,3-oxazole-4-carboxylic acid
CID 172632971
2-fluoro-3-[(2-methylmorpholin-4-yl)methyl]benzoic acid
CID 107119326
2-fluoro-3-[(2-methylbenzimidazol-1-yl)methyl]benzoic acid
CID 107119584
2-(2,6-dichlorophenyl)-N-(4-morpholin-4-ylphenyl)acetamide
CID 4276577
2-chloro-3-morpholin-4-ylbenzoic acid
CID 155573324
2-fluoro-3-[(5-methylpyrazol-1-yl)methyl]benzoic acid
CID 107119619

Frequently Asked Questions

What is the IUPAC name of 3-[[5-chloro-4-fluoro-3-(4-morpholin-4-ylphenyl)-2-oxobenzimidazol-1-yl]methyl]-2-fluorobenzoic acid?
The IUPAC name of 3-[[5-chloro-4-fluoro-3-(4-morpholin-4-ylphenyl)-2-oxobenzimidazol-1-yl]methyl]-2-fluorobenzoic acid (CID 172633182) is 3-[[5-chloro-4-fluoro-3-(4-morpholin-4-ylphenyl)-2-oxobenzimidazol-1-yl]methyl]-2-fluorobenzoic acid.
What is the SMILES notation for 3-[[5-chloro-4-fluoro-3-(4-morpholin-4-ylphenyl)-2-oxobenzimidazol-1-yl]methyl]-2-fluorobenzoic acid?
The canonical SMILES for 3-[[5-chloro-4-fluoro-3-(4-morpholin-4-ylphenyl)-2-oxobenzimidazol-1-yl]methyl]-2-fluorobenzoic acid is O=C(O)c1cccc(Cn2c(=O)n(-c3ccc(N4CCOCC4)cc3)c3c(F)c(Cl)ccc32)c1F.
What is the InChIKey of 3-[[5-chloro-4-fluoro-3-(4-morpholin-4-ylphenyl)-2-oxobenzimidazol-1-yl]methyl]-2-fluorobenzoic acid?
The InChIKey is VBSLTKNJOJUGBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20ClF2N3O4/c26-19-8-9-20-23(22(19)28)31(17-6-4-16(5-7-17)29-10-12-35-13-11-29)25(34)30(20)14-15-2-1-3-18(21(15)27)24(32)33/h1-9H,10-14H2,(H,32,33).
What are the key properties of 3-[[5-chloro-4-fluoro-3-(4-morpholin-4-ylphenyl)-2-oxobenzimidazol-1-yl]methyl]-2-fluorobenzoic acid?
3-[[5-chloro-4-fluoro-3-(4-morpholin-4-ylphenyl)-2-oxobenzimidazol-1-yl]methyl]-2-fluorobenzoic acid has a molecular weight of 499.90 g/mol, XLogP of 4.31, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[5-chloro-4-fluoro-3-(4-morpholin-4-ylphenyl)-2-oxobenzimidazol-1-yl]methyl]-2-fluorobenzoic acid is sourced from PubChem (CID 172633182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).