methyl (2R)-2-[2-(4-chlorophenyl)-5,6-difluorobenzimidazol-1-yl]-2-cyclohexylacetate

C22H21ClF2N2O2 — CID 66619490

IUPACmethyl (2R)-2-[2-(4-chlorophenyl)-5,6-difluorobenzimidazol-1-yl]-2-cyclohexylacetate
SMILESCOC(=O)[C@@H](C1CCCCC1)n1c(-c2ccc(Cl)cc2)nc2cc(F)c(F)cc21
InChIInChI=1S/C22H21ClF2N2O2/c1-29-22(28)20(13-5-3-2-4-6-13)27-19-12-17(25)16(24)11-18(19)26-21(27)14-7-9-15(23)10-8-14/h7-13,20H,2-6H2,1H3/t20-/m1/s1
InChIKeyFNBNFYAPSRGYLA-HXUWFJFHSA-N
MW418.87 g/mol
LogP5.93
Rot. Bonds4

About methyl (2R)-2-[2-(4-chlorophenyl)-5,6-difluorobenzimidazol-1-yl]-2-cyclohexylacetate

methyl (2R)-2-[2-(4-chlorophenyl)-5,6-difluorobenzimidazol-1-yl]-2-cyclohexylacetate (PubChem CID 66619490) has the molecular formula C22H21ClF2N2O2 and a molecular weight of 418.87 g/mol. Its IUPAC name is methyl (2R)-2-[2-(4-chlorophenyl)-5,6-difluorobenzimidazol-1-yl]-2-cyclohexylacetate.

Molecular Properties

Compound Namemethyl (2R)-2-[2-(4-chlorophenyl)-5,6-difluorobenzimidazol-1-yl]-2-cyclohexylacetate
PubChem CID66619490
Molecular FormulaC22H21ClF2N2O2
Molecular Weight418.87 g/mol
Exact Mass418.13
IUPAC Namemethyl (2R)-2-[2-(4-chlorophenyl)-5,6-difluorobenzimidazol-1-yl]-2-cyclohexylacetate
SMILESCOC(=O)[C@@H](C1CCCCC1)n1c(-c2ccc(Cl)cc2)nc2cc(F)c(F)cc21
InChIInChI=1S/C22H21ClF2N2O2/c1-29-22(28)20(13-5-3-2-4-6-13)27-19-12-17(25)16(24)11-18(19)26-21(27)14-7-9-15(23)10-8-14/h7-13,20H,2-6H2,1H3/t20-/m1/s1
InChIKeyFNBNFYAPSRGYLA-HXUWFJFHSA-N
XLogP5.93
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.87
LogP ≤ 55.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-[2-(4-chlorophenyl)-5,6-difluorobenzimidazol-1-yl]-2-cyclohexyl-N-phenylacetamide
CID 141238102
N-benzyl-2-[2-(4-chlorophenyl)-5,6-difluorobenzimidazol-1-yl]-2-cyclopentylacetamide
CID 66619313
2-[2-(4-chlorophenyl)-5,6-difluorobenzimidazol-1-yl]-2-cyclohexylethanol
CID 66619310
methyl 2-[2-[2-(4-chlorophenyl)-5,6-difluorobenzimidazol-1-yl]-2-cyclohexylethoxy]pyridine-4-carboxylate
CID 66619243
1-[[2-cyclohexyl-2-[5,6-difluoro-2-(4-methylphenyl)benzimidazol-1-yl]acetyl]amino]cyclohexane-1-carboxylic acid
CID 68645313
tert-butyl 3-[4-[[2-[2-(4-chlorophenyl)-5,6-difluorobenzimidazol-1-yl]-2-cyclohexylacetyl]amino]-3-fluorophenyl]propanoate
CID 68645286
(2S)-2-[2-(4-chlorophenyl)-5,6-difluorobenzimidazol-1-yl]-2-cyclohexyl-N-[2-fluoro-4-(2H-tetrazol-5-yl)phenyl]acetamide
CID 53326213
4-[[2-[2-(4-chlorophenyl)-5,6-difluorobenzimidazol-1-yl]-2-cyclohexylethyl]amino]benzoic acid
CID 66619283
4-[2-[2-(4-chlorophenyl)-5,6-difluorobenzimidazol-1-yl]-2-cyclohexylethoxy]-3-fluorobenzoic acid
CID 46183723
N-benzyl-2-[2-(4-chlorophenyl)-5,6-difluorobenzimidazol-1-yl]-2-cyclopropylacetamide
CID 66619256
2-cyclohexyl-2-[2-[cyclohexyl(methoxy)methyl]-5,6-difluorobenzimidazol-1-yl]-N-cyclopentylacetamide
CID 67373327
4-[[(2S)-2-[2-(2-chloro-6-methoxy-3-pyridinyl)-5,6-difluorobenzimidazol-1-yl]-2-cyclohexylacetyl]amino]cyclohexane-1-carboxylic acid
CID 53320955

Frequently Asked Questions

What is the IUPAC name of methyl (2R)-2-[2-(4-chlorophenyl)-5,6-difluorobenzimidazol-1-yl]-2-cyclohexylacetate?
The IUPAC name of methyl (2R)-2-[2-(4-chlorophenyl)-5,6-difluorobenzimidazol-1-yl]-2-cyclohexylacetate (CID 66619490) is methyl (2R)-2-[2-(4-chlorophenyl)-5,6-difluorobenzimidazol-1-yl]-2-cyclohexylacetate.
What is the SMILES notation for methyl (2R)-2-[2-(4-chlorophenyl)-5,6-difluorobenzimidazol-1-yl]-2-cyclohexylacetate?
The canonical SMILES for methyl (2R)-2-[2-(4-chlorophenyl)-5,6-difluorobenzimidazol-1-yl]-2-cyclohexylacetate is COC(=O)[C@@H](C1CCCCC1)n1c(-c2ccc(Cl)cc2)nc2cc(F)c(F)cc21.
What is the InChIKey of methyl (2R)-2-[2-(4-chlorophenyl)-5,6-difluorobenzimidazol-1-yl]-2-cyclohexylacetate?
The InChIKey is FNBNFYAPSRGYLA-HXUWFJFHSA-N. The full InChI is InChI=1S/C22H21ClF2N2O2/c1-29-22(28)20(13-5-3-2-4-6-13)27-19-12-17(25)16(24)11-18(19)26-21(27)14-7-9-15(23)10-8-14/h7-13,20H,2-6H2,1H3/t20-/m1/s1.
What are the key properties of methyl (2R)-2-[2-(4-chlorophenyl)-5,6-difluorobenzimidazol-1-yl]-2-cyclohexylacetate?
methyl (2R)-2-[2-(4-chlorophenyl)-5,6-difluorobenzimidazol-1-yl]-2-cyclohexylacetate has a molecular weight of 418.87 g/mol, XLogP of 5.93, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R)-2-[2-(4-chlorophenyl)-5,6-difluorobenzimidazol-1-yl]-2-cyclohexylacetate is sourced from PubChem (CID 66619490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).