4-[[2-cyclohexyl-2-[5,6-difluoro-2-(4-methylphenyl)-1,3-dihydrobenzimidazol-2-yl]acetyl]amino]cyclohexane-1-carboxylic acid

C29H35F2N3O3 — CID 68730093

IUPAC4-[[2-cyclohexyl-2-[5,6-difluoro-2-(4-methylphenyl)-1,3-dihydrobenzimidazol-2-yl]acetyl]amino]cyclohexane-1-carboxylic acid
SMILESCc1ccc(C2(C(C(=O)NC3CCC(C(=O)O)CC3)C3CCCCC3)Nc3cc(F)c(F)cc3N2)cc1
InChIInChI=1S/C29H35F2N3O3/c1-17-7-11-20(12-8-17)29(33-24-15-22(30)23(31)16-25(24)34-29)26(18-5-3-2-4-6-18)27(35)32-21-13-9-19(10-14-21)28(36)37/h7-8,11-12,15-16,18-19,21,26,33-34H,2-6,9-10,13-14H2,1H3,(H,32,35)(H,36,37)
InChIKeyUWMZDCHGWUEXSG-UHFFFAOYSA-N
MW511.61 g/mol
LogP5.92
Rot. Bonds6

About 4-[[2-cyclohexyl-2-[5,6-difluoro-2-(4-methylphenyl)-1,3-dihydrobenzimidazol-2-yl]acetyl]amino]cyclohexane-1-carboxylic acid

4-[[2-cyclohexyl-2-[5,6-difluoro-2-(4-methylphenyl)-1,3-dihydrobenzimidazol-2-yl]acetyl]amino]cyclohexane-1-carboxylic acid (PubChem CID 68730093) has the molecular formula C29H35F2N3O3 and a molecular weight of 511.61 g/mol. Its IUPAC name is 4-[[2-cyclohexyl-2-[5,6-difluoro-2-(4-methylphenyl)-1,3-dihydrobenzimidazol-2-yl]acetyl]amino]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name4-[[2-cyclohexyl-2-[5,6-difluoro-2-(4-methylphenyl)-1,3-dihydrobenzimidazol-2-yl]acetyl]amino]cyclohexane-1-carboxylic acid
PubChem CID68730093
Molecular FormulaC29H35F2N3O3
Molecular Weight511.61 g/mol
Exact Mass511.26
IUPAC Name4-[[2-cyclohexyl-2-[5,6-difluoro-2-(4-methylphenyl)-1,3-dihydrobenzimidazol-2-yl]acetyl]amino]cyclohexane-1-carboxylic acid
SMILESCc1ccc(C2(C(C(=O)NC3CCC(C(=O)O)CC3)C3CCCCC3)Nc3cc(F)c(F)cc3N2)cc1
InChIInChI=1S/C29H35F2N3O3/c1-17-7-11-20(12-8-17)29(33-24-15-22(30)23(31)16-25(24)34-29)26(18-5-3-2-4-6-18)27(35)32-21-13-9-19(10-14-21)28(36)37/h7-8,11-12,15-16,18-19,21,26,33-34H,2-6,9-10,13-14H2,1H3,(H,32,35)(H,36,37)
InChIKeyUWMZDCHGWUEXSG-UHFFFAOYSA-N
XLogP5.92
TPSA90.46 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500511.61
LogP ≤ 55.92
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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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
2-[2-(2-chlorophenyl)-5,6-difluoro-1,3-dihydrobenzimidazol-2-yl]-N,2-dicyclohexylacetamide
CID 68887472
N,2-dicyclohexyl-2-[2-(3,4-dimethylphenyl)-1,3-dihydrobenzimidazol-2-yl]acetamide
CID 68887889
2-[2-(4-chlorophenyl)-1,3-dihydrobenzimidazol-2-yl]-N,2-dicyclohexylacetamide
CID 68889730
N,2-dicyclohexyl-2-[5,6-difluoro-2-(2-phenylethyl)-1,3-dihydrobenzimidazol-2-yl]acetamide
CID 68730718
2-[2-(4-chloro-3-fluorophenyl)-5-methoxy-1,3-dihydrobenzimidazol-2-yl]-2-cyclohexyl-N-cyclopentylacetamide
CID 68885781
N,2-dicyclohexyl-2-(2-naphthalen-2-yl-1,3-dihydrobenzimidazol-2-yl)acetamide
CID 68887043
2-[4-[[2-[2-(4-chlorophenyl)-5,6-difluoro-1,3-dihydrobenzimidazol-2-yl]-2-cyclohexylacetyl]amino]-3-fluorophenoxy]acetic acid
CID 68732653
2-[2-(4-chlorophenyl)-1,3-dihydrobenzimidazol-2-yl]-N-cyclohexyl-2-(oxan-4-yl)acetamide
CID 68888846
N-benzyl-2-[2-(4-chlorophenyl)-5,6-difluoro-1,3-dihydrobenzimidazol-2-yl]-2-cyclopropylacetamide
CID 67182338
4-[[2-fluoro-4-(4-methylphenyl)benzoyl]amino]cyclohexane-1-carboxylic acid
CID 119230033
N,2-dicyclohexyl-2-[5-methoxy-2-[6-(trifluoromethyl)-3-pyridinyl]-1,3-dihydrobenzimidazol-2-yl]acetamide
CID 68888492

Frequently Asked Questions

What is the IUPAC name of 4-[[2-cyclohexyl-2-[5,6-difluoro-2-(4-methylphenyl)-1,3-dihydrobenzimidazol-2-yl]acetyl]amino]cyclohexane-1-carboxylic acid?
The IUPAC name of 4-[[2-cyclohexyl-2-[5,6-difluoro-2-(4-methylphenyl)-1,3-dihydrobenzimidazol-2-yl]acetyl]amino]cyclohexane-1-carboxylic acid (CID 68730093) is 4-[[2-cyclohexyl-2-[5,6-difluoro-2-(4-methylphenyl)-1,3-dihydrobenzimidazol-2-yl]acetyl]amino]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 4-[[2-cyclohexyl-2-[5,6-difluoro-2-(4-methylphenyl)-1,3-dihydrobenzimidazol-2-yl]acetyl]amino]cyclohexane-1-carboxylic acid?
The canonical SMILES for 4-[[2-cyclohexyl-2-[5,6-difluoro-2-(4-methylphenyl)-1,3-dihydrobenzimidazol-2-yl]acetyl]amino]cyclohexane-1-carboxylic acid is Cc1ccc(C2(C(C(=O)NC3CCC(C(=O)O)CC3)C3CCCCC3)Nc3cc(F)c(F)cc3N2)cc1.
What is the InChIKey of 4-[[2-cyclohexyl-2-[5,6-difluoro-2-(4-methylphenyl)-1,3-dihydrobenzimidazol-2-yl]acetyl]amino]cyclohexane-1-carboxylic acid?
The InChIKey is UWMZDCHGWUEXSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H35F2N3O3/c1-17-7-11-20(12-8-17)29(33-24-15-22(30)23(31)16-25(24)34-29)26(18-5-3-2-4-6-18)27(35)32-21-13-9-19(10-14-21)28(36)37/h7-8,11-12,15-16,18-19,21,26,33-34H,2-6,9-10,13-14H2,1H3,(H,32,35)(H,36,37).
What are the key properties of 4-[[2-cyclohexyl-2-[5,6-difluoro-2-(4-methylphenyl)-1,3-dihydrobenzimidazol-2-yl]acetyl]amino]cyclohexane-1-carboxylic acid?
4-[[2-cyclohexyl-2-[5,6-difluoro-2-(4-methylphenyl)-1,3-dihydrobenzimidazol-2-yl]acetyl]amino]cyclohexane-1-carboxylic acid has a molecular weight of 511.61 g/mol, XLogP of 5.92, 6 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-cyclohexyl-2-[5,6-difluoro-2-(4-methylphenyl)-1,3-dihydrobenzimidazol-2-yl]acetyl]amino]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 68730093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).