2-[4-[[2-[2-(4-chlorophenyl)-5,6-difluoro-1,3-dihydrobenzimidazol-2-yl]-2-cyclohexylacetyl]amino]-3-fluorophenoxy]acetic acid

C29H27ClF3N3O4 — CID 68732653

IUPAC2-[4-[[2-[2-(4-chlorophenyl)-5,6-difluoro-1,3-dihydrobenzimidazol-2-yl]-2-cyclohexylacetyl]amino]-3-fluorophenoxy]acetic acid
SMILESO=C(O)COc1ccc(NC(=O)C(C2CCCCC2)C2(c3ccc(Cl)cc3)Nc3cc(F)c(F)cc3N2)c(F)c1
InChIInChI=1S/C29H27ClF3N3O4/c30-18-8-6-17(7-9-18)29(35-24-13-20(31)21(32)14-25(24)36-29)27(16-4-2-1-3-5-16)28(39)34-23-11-10-19(12-22(23)33)40-15-26(37)38/h6-14,16,27,35-36H,1-5,15H2,(H,34,39)(H,37,38)
InChIKeyVCSODAYTQJQBFW-UHFFFAOYSA-N
MW574.00 g/mol
LogP6.75
Rot. Bonds8

About 2-[4-[[2-[2-(4-chlorophenyl)-5,6-difluoro-1,3-dihydrobenzimidazol-2-yl]-2-cyclohexylacetyl]amino]-3-fluorophenoxy]acetic acid

2-[4-[[2-[2-(4-chlorophenyl)-5,6-difluoro-1,3-dihydrobenzimidazol-2-yl]-2-cyclohexylacetyl]amino]-3-fluorophenoxy]acetic acid (PubChem CID 68732653) has the molecular formula C29H27ClF3N3O4 and a molecular weight of 574.00 g/mol. Its IUPAC name is 2-[4-[[2-[2-(4-chlorophenyl)-5,6-difluoro-1,3-dihydrobenzimidazol-2-yl]-2-cyclohexylacetyl]amino]-3-fluorophenoxy]acetic acid.

Molecular Properties

Compound Name2-[4-[[2-[2-(4-chlorophenyl)-5,6-difluoro-1,3-dihydrobenzimidazol-2-yl]-2-cyclohexylacetyl]amino]-3-fluorophenoxy]acetic acid
PubChem CID68732653
Molecular FormulaC29H27ClF3N3O4
Molecular Weight574.00 g/mol
Exact Mass573.16
IUPAC Name2-[4-[[2-[2-(4-chlorophenyl)-5,6-difluoro-1,3-dihydrobenzimidazol-2-yl]-2-cyclohexylacetyl]amino]-3-fluorophenoxy]acetic acid
SMILESO=C(O)COc1ccc(NC(=O)C(C2CCCCC2)C2(c3ccc(Cl)cc3)Nc3cc(F)c(F)cc3N2)c(F)c1
InChIInChI=1S/C29H27ClF3N3O4/c30-18-8-6-17(7-9-18)29(35-24-13-20(31)21(32)14-25(24)36-29)27(16-4-2-1-3-5-16)28(39)34-23-11-10-19(12-22(23)33)40-15-26(37)38/h6-14,16,27,35-36H,1-5,15H2,(H,34,39)(H,37,38)
InChIKeyVCSODAYTQJQBFW-UHFFFAOYSA-N
XLogP6.75
TPSA99.69 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500574.00
LogP ≤ 56.75
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 4-[[2-[2-(4-chlorophenyl)-5,6-difluoro-1,3-dihydrobenzimidazol-2-yl]-2-cyclohexylacetyl]amino]-3,5-difluorobenzoate
CID 68732838
4-[2-[2-(4-chlorophenyl)-5,6-difluoro-1,3-dihydrobenzimidazol-2-yl]-2-cyclohexylethoxy]benzoic acid
CID 66619466
2-[2-(4-chlorophenyl)-1,3-dihydrobenzimidazol-2-yl]-N,2-dicyclohexylacetamide
CID 68889730
4-[[2-[2-(4-chlorophenyl)-5-fluoro-1,3-dihydrobenzimidazol-2-yl]-2-cyclohexylacetyl]amino]benzoic acid
CID 68732603
5-[2-[2-(4-chlorophenyl)-5,6-difluoro-1,3-dihydrobenzimidazol-2-yl]-2-cyclohexylethoxy]pyridine-2-carboxylic acid
CID 67180018
N-benzyl-2-[2-(4-chlorophenyl)-5,6-difluoro-1,3-dihydrobenzimidazol-2-yl]-2-cyclopropylacetamide
CID 67182338
4-[[2-cyclohexyl-2-[5,6-difluoro-2-(4-methylphenyl)-1,3-dihydrobenzimidazol-2-yl]acetyl]amino]cyclohexane-1-carboxylic acid
CID 68730093
2-[2-(4-chloro-3-fluorophenyl)-5-methoxy-1,3-dihydrobenzimidazol-2-yl]-2-cyclohexyl-N-cyclopentylacetamide
CID 68885781
4-[2-[2-(4-chlorophenyl)-5,6-difluoro-1,3-dihydrobenzimidazol-2-yl]-2-cyclohexylethoxy]-3,5-dimethylbenzoic acid
CID 67182285
2-[2-[2-(4-chlorophenyl)-5,6-difluoro-1,3-dihydrobenzimidazol-2-yl]-2-cyclohexylethoxy]pyridine-4-carboxylic acid
CID 67181305
methyl 2-[2-[2-(4-chlorophenyl)-5,6-difluoro-1,3-dihydrobenzimidazol-2-yl]-2-cyclohexylethoxy]-6-methoxypyridine-4-carboxylate
CID 67181850
2-[2-(4-chlorophenyl)-1,3-dihydrobenzimidazol-2-yl]-N-cyclohexyl-2-(oxan-4-yl)acetamide
CID 68888846

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[2-[2-(4-chlorophenyl)-5,6-difluoro-1,3-dihydrobenzimidazol-2-yl]-2-cyclohexylacetyl]amino]-3-fluorophenoxy]acetic acid?
The IUPAC name of 2-[4-[[2-[2-(4-chlorophenyl)-5,6-difluoro-1,3-dihydrobenzimidazol-2-yl]-2-cyclohexylacetyl]amino]-3-fluorophenoxy]acetic acid (CID 68732653) is 2-[4-[[2-[2-(4-chlorophenyl)-5,6-difluoro-1,3-dihydrobenzimidazol-2-yl]-2-cyclohexylacetyl]amino]-3-fluorophenoxy]acetic acid.
What is the SMILES notation for 2-[4-[[2-[2-(4-chlorophenyl)-5,6-difluoro-1,3-dihydrobenzimidazol-2-yl]-2-cyclohexylacetyl]amino]-3-fluorophenoxy]acetic acid?
The canonical SMILES for 2-[4-[[2-[2-(4-chlorophenyl)-5,6-difluoro-1,3-dihydrobenzimidazol-2-yl]-2-cyclohexylacetyl]amino]-3-fluorophenoxy]acetic acid is O=C(O)COc1ccc(NC(=O)C(C2CCCCC2)C2(c3ccc(Cl)cc3)Nc3cc(F)c(F)cc3N2)c(F)c1.
What is the InChIKey of 2-[4-[[2-[2-(4-chlorophenyl)-5,6-difluoro-1,3-dihydrobenzimidazol-2-yl]-2-cyclohexylacetyl]amino]-3-fluorophenoxy]acetic acid?
The InChIKey is VCSODAYTQJQBFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27ClF3N3O4/c30-18-8-6-17(7-9-18)29(35-24-13-20(31)21(32)14-25(24)36-29)27(16-4-2-1-3-5-16)28(39)34-23-11-10-19(12-22(23)33)40-15-26(37)38/h6-14,16,27,35-36H,1-5,15H2,(H,34,39)(H,37,38).
What are the key properties of 2-[4-[[2-[2-(4-chlorophenyl)-5,6-difluoro-1,3-dihydrobenzimidazol-2-yl]-2-cyclohexylacetyl]amino]-3-fluorophenoxy]acetic acid?
2-[4-[[2-[2-(4-chlorophenyl)-5,6-difluoro-1,3-dihydrobenzimidazol-2-yl]-2-cyclohexylacetyl]amino]-3-fluorophenoxy]acetic acid has a molecular weight of 574.00 g/mol, XLogP of 6.75, 8 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[2-[2-(4-chlorophenyl)-5,6-difluoro-1,3-dihydrobenzimidazol-2-yl]-2-cyclohexylacetyl]amino]-3-fluorophenoxy]acetic acid is sourced from PubChem (CID 68732653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).