2-[2-amino-1-(3-fluorophenyl)-2-oxoethyl]-2-(2,6-dichlorophenyl)-1,3-dihydrobenzimidazole-5-carboxylic acid

C22H16Cl2FN3O3 — CID 66965813

IUPAC2-[2-amino-1-(3-fluorophenyl)-2-oxoethyl]-2-(2,6-dichlorophenyl)-1,3-dihydrobenzimidazole-5-carboxylic acid
SMILESNC(=O)C(c1cccc(F)c1)C1(c2c(Cl)cccc2Cl)Nc2ccc(C(=O)O)cc2N1
InChIInChI=1S/C22H16Cl2FN3O3/c23-14-5-2-6-15(24)19(14)22(18(20(26)29)11-3-1-4-13(25)9-11)27-16-8-7-12(21(30)31)10-17(16)28-22/h1-10,18,27-28H,(H2,26,29)(H,30,31)
InChIKeySEJPENWLMQRESZ-UHFFFAOYSA-N
MW460.29 g/mol
LogP4.79
Rot. Bonds5

About 2-[2-amino-1-(3-fluorophenyl)-2-oxoethyl]-2-(2,6-dichlorophenyl)-1,3-dihydrobenzimidazole-5-carboxylic acid

2-[2-amino-1-(3-fluorophenyl)-2-oxoethyl]-2-(2,6-dichlorophenyl)-1,3-dihydrobenzimidazole-5-carboxylic acid (PubChem CID 66965813) has the molecular formula C22H16Cl2FN3O3 and a molecular weight of 460.29 g/mol. Its IUPAC name is 2-[2-amino-1-(3-fluorophenyl)-2-oxoethyl]-2-(2,6-dichlorophenyl)-1,3-dihydrobenzimidazole-5-carboxylic acid.

Molecular Properties

Compound Name2-[2-amino-1-(3-fluorophenyl)-2-oxoethyl]-2-(2,6-dichlorophenyl)-1,3-dihydrobenzimidazole-5-carboxylic acid
PubChem CID66965813
Molecular FormulaC22H16Cl2FN3O3
Molecular Weight460.29 g/mol
Exact Mass459.06
IUPAC Name2-[2-amino-1-(3-fluorophenyl)-2-oxoethyl]-2-(2,6-dichlorophenyl)-1,3-dihydrobenzimidazole-5-carboxylic acid
SMILESNC(=O)C(c1cccc(F)c1)C1(c2c(Cl)cccc2Cl)Nc2ccc(C(=O)O)cc2N1
InChIInChI=1S/C22H16Cl2FN3O3/c23-14-5-2-6-15(24)19(14)22(18(20(26)29)11-3-1-4-13(25)9-11)27-16-8-7-12(21(30)31)10-17(16)28-22/h1-10,18,27-28H,(H2,26,29)(H,30,31)
InChIKeySEJPENWLMQRESZ-UHFFFAOYSA-N
XLogP4.79
TPSA104.45 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.29
LogP ≤ 54.79
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[2-amino-1-(3-fluorophenyl)-2-oxoethyl]-2-(2,6-dichlorophenyl)-1,3-dihydrobenzimidazole-5-carboxylic acid?
The IUPAC name of 2-[2-amino-1-(3-fluorophenyl)-2-oxoethyl]-2-(2,6-dichlorophenyl)-1,3-dihydrobenzimidazole-5-carboxylic acid (CID 66965813) is 2-[2-amino-1-(3-fluorophenyl)-2-oxoethyl]-2-(2,6-dichlorophenyl)-1,3-dihydrobenzimidazole-5-carboxylic acid.
What is the SMILES notation for 2-[2-amino-1-(3-fluorophenyl)-2-oxoethyl]-2-(2,6-dichlorophenyl)-1,3-dihydrobenzimidazole-5-carboxylic acid?
The canonical SMILES for 2-[2-amino-1-(3-fluorophenyl)-2-oxoethyl]-2-(2,6-dichlorophenyl)-1,3-dihydrobenzimidazole-5-carboxylic acid is NC(=O)C(c1cccc(F)c1)C1(c2c(Cl)cccc2Cl)Nc2ccc(C(=O)O)cc2N1.
What is the InChIKey of 2-[2-amino-1-(3-fluorophenyl)-2-oxoethyl]-2-(2,6-dichlorophenyl)-1,3-dihydrobenzimidazole-5-carboxylic acid?
The InChIKey is SEJPENWLMQRESZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16Cl2FN3O3/c23-14-5-2-6-15(24)19(14)22(18(20(26)29)11-3-1-4-13(25)9-11)27-16-8-7-12(21(30)31)10-17(16)28-22/h1-10,18,27-28H,(H2,26,29)(H,30,31).
What are the key properties of 2-[2-amino-1-(3-fluorophenyl)-2-oxoethyl]-2-(2,6-dichlorophenyl)-1,3-dihydrobenzimidazole-5-carboxylic acid?
2-[2-amino-1-(3-fluorophenyl)-2-oxoethyl]-2-(2,6-dichlorophenyl)-1,3-dihydrobenzimidazole-5-carboxylic acid has a molecular weight of 460.29 g/mol, XLogP of 4.79, 5 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-amino-1-(3-fluorophenyl)-2-oxoethyl]-2-(2,6-dichlorophenyl)-1,3-dihydrobenzimidazole-5-carboxylic acid is sourced from PubChem (CID 66965813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).