4-[5-chloro-2-[(3,3-difluoro-2-oxoindol-1-yl)methyl]benzimidazol-1-yl]piperidine-1-carboxylic acid

C22H19ClF2N4O3 — CID 155165050

IUPAC4-[5-chloro-2-[(3,3-difluoro-2-oxoindol-1-yl)methyl]benzimidazol-1-yl]piperidine-1-carboxylic acid
SMILESO=C(O)N1CCC(n2c(CN3C(=O)C(F)(F)c4ccccc43)nc3cc(Cl)ccc32)CC1
InChIInChI=1S/C22H19ClF2N4O3/c23-13-5-6-18-16(11-13)26-19(29(18)14-7-9-27(10-8-14)21(31)32)12-28-17-4-2-1-3-15(17)22(24,25)20(28)30/h1-6,11,14H,7-10,12H2,(H,31,32)
InChIKeyGTDLGCHVENISJU-UHFFFAOYSA-N
MW460.87 g/mol
LogP4.64
Rot. Bonds3

About 4-[5-chloro-2-[(3,3-difluoro-2-oxoindol-1-yl)methyl]benzimidazol-1-yl]piperidine-1-carboxylic acid

4-[5-chloro-2-[(3,3-difluoro-2-oxoindol-1-yl)methyl]benzimidazol-1-yl]piperidine-1-carboxylic acid (PubChem CID 155165050) has the molecular formula C22H19ClF2N4O3 and a molecular weight of 460.87 g/mol. Its IUPAC name is 4-[5-chloro-2-[(3,3-difluoro-2-oxoindol-1-yl)methyl]benzimidazol-1-yl]piperidine-1-carboxylic acid.

Molecular Properties

Compound Name4-[5-chloro-2-[(3,3-difluoro-2-oxoindol-1-yl)methyl]benzimidazol-1-yl]piperidine-1-carboxylic acid
PubChem CID155165050
Molecular FormulaC22H19ClF2N4O3
Molecular Weight460.87 g/mol
Exact Mass460.11
IUPAC Name4-[5-chloro-2-[(3,3-difluoro-2-oxoindol-1-yl)methyl]benzimidazol-1-yl]piperidine-1-carboxylic acid
SMILESO=C(O)N1CCC(n2c(CN3C(=O)C(F)(F)c4ccccc43)nc3cc(Cl)ccc32)CC1
InChIInChI=1S/C22H19ClF2N4O3/c23-13-5-6-18-16(11-13)26-19(29(18)14-7-9-27(10-8-14)21(31)32)12-28-17-4-2-1-3-15(17)22(24,25)20(28)30/h1-6,11,14H,7-10,12H2,(H,31,32)
InChIKeyGTDLGCHVENISJU-UHFFFAOYSA-N
XLogP4.64
TPSA78.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.87
LogP ≤ 54.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 4-[5-chloro-2-[(3,3-difluoro-2-oxoindol-1-yl)methyl]benzimidazol-1-yl]piperidine-1-carboxylic acid with MolForge

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Related Compounds

1-[[5-chloro-1-(oxan-4-yl)benzimidazol-2-yl]methyl]-3,3,6-trifluoroindol-2-one
CID 142609079
tert-butyl 4-[5-chloro-2-[(6'-fluoro-2'-oxospiro[cyclopropane-1,3'-indole]-1'-yl)methyl]benzimidazol-1-yl]piperidine-1-carboxylate
CID 164517653
tert-butyl 4-[5-chloro-2-[(6'-fluoro-2'-oxospiro[cyclobutane-1,3'-indole]-1'-yl)methyl]benzimidazol-1-yl]piperidine-1-carboxylate
CID 164517649
1'-[(5-chloro-1-cyclobutylbenzimidazol-2-yl)methyl]spiro[cyclopropane-1,3'-pyrrolo[2,3-c]pyridine]-2'-one
CID 129089667
3-(5-chloro-1-cyclopropylbenzimidazol-2-yl)propan-1-amine
CID 60785360
2-chloro-5-[[(1R,2S)-2-(4-chlorophenyl)-2'-oxospiro[cyclopropane-1,3'-indole]-1'-yl]methyl]benzoic acid
CID 53246913
5-chloro-2-(4-chlorobutyl)-1-cyclopropylbenzimidazole
CID 54919972
3-[5-chloro-2-(chloromethyl)benzimidazol-1-yl]cyclopentan-1-ol
CID 118114327
6-(5-chloro-1-cyclopropylbenzimidazol-2-yl)hexan-1-amine
CID 60783944
5-chloro-2-(chloromethyl)-1-(2-methylcyclopentyl)benzimidazole
CID 55172239
6-chloro-3-[1-(2-phenylacetyl)piperidin-4-yl]-1H-benzimidazol-2-one
CID 172968181
5-[5-chloro-2-(2-chloroethyl)benzimidazol-1-yl]-1-methylpiperidin-2-one
CID 64667410

Frequently Asked Questions

What is the IUPAC name of 4-[5-chloro-2-[(3,3-difluoro-2-oxoindol-1-yl)methyl]benzimidazol-1-yl]piperidine-1-carboxylic acid?
The IUPAC name of 4-[5-chloro-2-[(3,3-difluoro-2-oxoindol-1-yl)methyl]benzimidazol-1-yl]piperidine-1-carboxylic acid (CID 155165050) is 4-[5-chloro-2-[(3,3-difluoro-2-oxoindol-1-yl)methyl]benzimidazol-1-yl]piperidine-1-carboxylic acid.
What is the SMILES notation for 4-[5-chloro-2-[(3,3-difluoro-2-oxoindol-1-yl)methyl]benzimidazol-1-yl]piperidine-1-carboxylic acid?
The canonical SMILES for 4-[5-chloro-2-[(3,3-difluoro-2-oxoindol-1-yl)methyl]benzimidazol-1-yl]piperidine-1-carboxylic acid is O=C(O)N1CCC(n2c(CN3C(=O)C(F)(F)c4ccccc43)nc3cc(Cl)ccc32)CC1.
What is the InChIKey of 4-[5-chloro-2-[(3,3-difluoro-2-oxoindol-1-yl)methyl]benzimidazol-1-yl]piperidine-1-carboxylic acid?
The InChIKey is GTDLGCHVENISJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19ClF2N4O3/c23-13-5-6-18-16(11-13)26-19(29(18)14-7-9-27(10-8-14)21(31)32)12-28-17-4-2-1-3-15(17)22(24,25)20(28)30/h1-6,11,14H,7-10,12H2,(H,31,32).
What are the key properties of 4-[5-chloro-2-[(3,3-difluoro-2-oxoindol-1-yl)methyl]benzimidazol-1-yl]piperidine-1-carboxylic acid?
4-[5-chloro-2-[(3,3-difluoro-2-oxoindol-1-yl)methyl]benzimidazol-1-yl]piperidine-1-carboxylic acid has a molecular weight of 460.87 g/mol, XLogP of 4.64, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-chloro-2-[(3,3-difluoro-2-oxoindol-1-yl)methyl]benzimidazol-1-yl]piperidine-1-carboxylic acid is sourced from PubChem (CID 155165050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).