2-[1-[[2-(1,1-difluoroethyl)phenyl]methyl]-2-(4-methylanilino)benzimidazol-5-yl]-1,3-oxazole-4-carboxylic acid

C27H22F2N4O3 — CID 71044352

IUPAC2-[1-[[2-(1,1-difluoroethyl)phenyl]methyl]-2-(4-methylanilino)benzimidazol-5-yl]-1,3-oxazole-4-carboxylic acid
SMILESCc1ccc(Nc2nc3cc(-c4nc(C(=O)O)co4)ccc3n2Cc2ccccc2C(C)(F)F)cc1
InChIInChI=1S/C27H22F2N4O3/c1-16-7-10-19(11-8-16)30-26-32-21-13-17(24-31-22(15-36-24)25(34)35)9-12-23(21)33(26)14-18-5-3-4-6-20(18)27(2,28)29/h3-13,15H,14H2,1-2H3,(H,30,32)(H,34,35)
InChIKeyHRSSTOBUUYZXJS-UHFFFAOYSA-N
MW488.49 g/mol
LogP6.60
Rot. Bonds7

About 2-[1-[[2-(1,1-difluoroethyl)phenyl]methyl]-2-(4-methylanilino)benzimidazol-5-yl]-1,3-oxazole-4-carboxylic acid

2-[1-[[2-(1,1-difluoroethyl)phenyl]methyl]-2-(4-methylanilino)benzimidazol-5-yl]-1,3-oxazole-4-carboxylic acid (PubChem CID 71044352) has the molecular formula C27H22F2N4O3 and a molecular weight of 488.49 g/mol. Its IUPAC name is 2-[1-[[2-(1,1-difluoroethyl)phenyl]methyl]-2-(4-methylanilino)benzimidazol-5-yl]-1,3-oxazole-4-carboxylic acid.

Molecular Properties

Compound Name2-[1-[[2-(1,1-difluoroethyl)phenyl]methyl]-2-(4-methylanilino)benzimidazol-5-yl]-1,3-oxazole-4-carboxylic acid
PubChem CID71044352
Molecular FormulaC27H22F2N4O3
Molecular Weight488.49 g/mol
Exact Mass488.17
IUPAC Name2-[1-[[2-(1,1-difluoroethyl)phenyl]methyl]-2-(4-methylanilino)benzimidazol-5-yl]-1,3-oxazole-4-carboxylic acid
SMILESCc1ccc(Nc2nc3cc(-c4nc(C(=O)O)co4)ccc3n2Cc2ccccc2C(C)(F)F)cc1
InChIInChI=1S/C27H22F2N4O3/c1-16-7-10-19(11-8-16)30-26-32-21-13-17(24-31-22(15-36-24)25(34)35)9-12-23(21)33(26)14-18-5-3-4-6-20(18)27(2,28)29/h3-13,15H,14H2,1-2H3,(H,30,32)(H,34,35)
InChIKeyHRSSTOBUUYZXJS-UHFFFAOYSA-N
XLogP6.60
TPSA93.18 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.49
LogP ≤ 56.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[1-[[2-(1,1-difluoroethyl)phenyl]methyl]-2-(4-methylanilino)benzimidazol-5-yl]-1,3-oxazole-4-carboxylic acid?
The IUPAC name of 2-[1-[[2-(1,1-difluoroethyl)phenyl]methyl]-2-(4-methylanilino)benzimidazol-5-yl]-1,3-oxazole-4-carboxylic acid (CID 71044352) is 2-[1-[[2-(1,1-difluoroethyl)phenyl]methyl]-2-(4-methylanilino)benzimidazol-5-yl]-1,3-oxazole-4-carboxylic acid.
What is the SMILES notation for 2-[1-[[2-(1,1-difluoroethyl)phenyl]methyl]-2-(4-methylanilino)benzimidazol-5-yl]-1,3-oxazole-4-carboxylic acid?
The canonical SMILES for 2-[1-[[2-(1,1-difluoroethyl)phenyl]methyl]-2-(4-methylanilino)benzimidazol-5-yl]-1,3-oxazole-4-carboxylic acid is Cc1ccc(Nc2nc3cc(-c4nc(C(=O)O)co4)ccc3n2Cc2ccccc2C(C)(F)F)cc1.
What is the InChIKey of 2-[1-[[2-(1,1-difluoroethyl)phenyl]methyl]-2-(4-methylanilino)benzimidazol-5-yl]-1,3-oxazole-4-carboxylic acid?
The InChIKey is HRSSTOBUUYZXJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22F2N4O3/c1-16-7-10-19(11-8-16)30-26-32-21-13-17(24-31-22(15-36-24)25(34)35)9-12-23(21)33(26)14-18-5-3-4-6-20(18)27(2,28)29/h3-13,15H,14H2,1-2H3,(H,30,32)(H,34,35).
What are the key properties of 2-[1-[[2-(1,1-difluoroethyl)phenyl]methyl]-2-(4-methylanilino)benzimidazol-5-yl]-1,3-oxazole-4-carboxylic acid?
2-[1-[[2-(1,1-difluoroethyl)phenyl]methyl]-2-(4-methylanilino)benzimidazol-5-yl]-1,3-oxazole-4-carboxylic acid has a molecular weight of 488.49 g/mol, XLogP of 6.60, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[[2-(1,1-difluoroethyl)phenyl]methyl]-2-(4-methylanilino)benzimidazol-5-yl]-1,3-oxazole-4-carboxylic acid is sourced from PubChem (CID 71044352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).