methyl 2-[[1-(3,3-dimethylcyclohexyl)-2-[4-(trifluoromethoxy)anilino]benzimidazole-5-carbonyl]-methylamino]acetate

C27H31F3N4O4 — CID 123583973

IUPACmethyl 2-[[1-(3,3-dimethylcyclohexyl)-2-[4-(trifluoromethoxy)anilino]benzimidazole-5-carbonyl]-methylamino]acetate
SMILESCOC(=O)CN(C)C(=O)c1ccc2c(c1)nc(Nc1ccc(OC(F)(F)F)cc1)n2C1CCCC(C)(C)C1
InChIInChI=1S/C27H31F3N4O4/c1-26(2)13-5-6-19(15-26)34-22-12-7-17(24(36)33(3)16-23(35)37-4)14-21(22)32-25(34)31-18-8-10-20(11-9-18)38-27(28,29)30/h7-12,14,19H,5-6,13,15-16H2,1-4H3,(H,31,32)
InChIKeyYRUVTRBULKXQNX-UHFFFAOYSA-N
MW532.56 g/mol
LogP6.06
Rot. Bonds7

About methyl 2-[[1-(3,3-dimethylcyclohexyl)-2-[4-(trifluoromethoxy)anilino]benzimidazole-5-carbonyl]-methylamino]acetate

methyl 2-[[1-(3,3-dimethylcyclohexyl)-2-[4-(trifluoromethoxy)anilino]benzimidazole-5-carbonyl]-methylamino]acetate (PubChem CID 123583973) has the molecular formula C27H31F3N4O4 and a molecular weight of 532.56 g/mol. Its IUPAC name is methyl 2-[[1-(3,3-dimethylcyclohexyl)-2-[4-(trifluoromethoxy)anilino]benzimidazole-5-carbonyl]-methylamino]acetate.

Molecular Properties

Compound Namemethyl 2-[[1-(3,3-dimethylcyclohexyl)-2-[4-(trifluoromethoxy)anilino]benzimidazole-5-carbonyl]-methylamino]acetate
PubChem CID123583973
Molecular FormulaC27H31F3N4O4
Molecular Weight532.56 g/mol
Exact Mass532.23
IUPAC Namemethyl 2-[[1-(3,3-dimethylcyclohexyl)-2-[4-(trifluoromethoxy)anilino]benzimidazole-5-carbonyl]-methylamino]acetate
SMILESCOC(=O)CN(C)C(=O)c1ccc2c(c1)nc(Nc1ccc(OC(F)(F)F)cc1)n2C1CCCC(C)(C)C1
InChIInChI=1S/C27H31F3N4O4/c1-26(2)13-5-6-19(15-26)34-22-12-7-17(24(36)33(3)16-23(35)37-4)14-21(22)32-25(34)31-18-8-10-20(11-9-18)38-27(28,29)30/h7-12,14,19H,5-6,13,15-16H2,1-4H3,(H,31,32)
InChIKeyYRUVTRBULKXQNX-UHFFFAOYSA-N
XLogP6.06
TPSA85.69 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500532.56
LogP ≤ 56.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze methyl 2-[[1-(3,3-dimethylcyclohexyl)-2-[4-(trifluoromethoxy)anilino]benzimidazole-5-carbonyl]-methylamino]acetate with MolForge

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Related Compounds

3-[[1-(3,3-dimethylcyclohexyl)-2-[4-(trifluoromethoxy)anilino]benzimidazole-5-carbonyl]amino]propanoic acid
CID 123745051
(2S)-2-[[1-[(1S)-3,3-dimethylcyclohexyl]-2-[4-(trifluoromethoxy)anilino]benzimidazole-5-carbonyl]amino]propanoic acid
CID 137446837
methyl (2S)-2-[[1-[(1S)-3,3-dimethylcyclohexyl]-6-fluoro-2-[4-(trifluoromethoxy)anilino]benzimidazole-5-carbonyl]-methylamino]propanoate
CID 162596238
2-[1-(3,3-dimethylcyclohexyl)-2-[4-(trifluoromethoxy)anilino]benzimidazol-5-yl]oxy-N-[3-(trifluoromethoxy)phenyl]acetamide
CID 123809386
methyl 2-[[6-chloro-2-[4-(trifluoromethoxy)anilino]-1-[(1S,5S)-3,3,5-trimethylcyclohexyl]benzimidazole-5-carbonyl]-methylamino]acetate
CID 118318355
methyl 2-[[6-chloro-2-[4-(trifluoromethoxy)anilino]-1-[(5R)-3,3,5-trimethylcyclohexyl]benzimidazole-5-carbonyl]-methylamino]acetate
CID 137446921
methyl 1-[(1R)-3,3-dimethyl-5-methylidenecyclohexyl]-2-[4-(trifluoromethoxy)anilino]benzimidazole-5-carboxylate
CID 162572021
2-[1-(3,3-dimethylcyclohexyl)-2-[4-(trifluoromethoxy)anilino]benzimidazol-5-yl]oxy-N-[[3-(trifluoromethyl)-2-pyridinyl]methyl]acetamide
CID 123587963
2-[1-[(1R)-3,3-dimethylcyclohexyl]-2-[4-(trifluoromethoxy)anilino]benzimidazol-5-yl]oxy-N-[[3-(trifluoromethyl)-2-pyridinyl]methyl]acetamide
CID 139419422
2-[4-(trifluoromethoxy)anilino]-1-[(5R)-3,3,5-trimethylcyclohexyl]benzimidazole-5-carboxylic acid
CID 137446873
2-[4-(trifluoromethoxy)anilino]-1-[(1S,5R)-3,3,5-trimethylcyclohexyl]benzimidazole-5-carboxylic acid
CID 118318553
2-[methyl-[2-[4-(trifluoromethoxy)anilino]-1-[(1R,5R)-3,3,5-trimethylcyclohexyl]benzimidazole-5-carbonyl]amino]propanoic acid
CID 137440252

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[1-(3,3-dimethylcyclohexyl)-2-[4-(trifluoromethoxy)anilino]benzimidazole-5-carbonyl]-methylamino]acetate?
The IUPAC name of methyl 2-[[1-(3,3-dimethylcyclohexyl)-2-[4-(trifluoromethoxy)anilino]benzimidazole-5-carbonyl]-methylamino]acetate (CID 123583973) is methyl 2-[[1-(3,3-dimethylcyclohexyl)-2-[4-(trifluoromethoxy)anilino]benzimidazole-5-carbonyl]-methylamino]acetate.
What is the SMILES notation for methyl 2-[[1-(3,3-dimethylcyclohexyl)-2-[4-(trifluoromethoxy)anilino]benzimidazole-5-carbonyl]-methylamino]acetate?
The canonical SMILES for methyl 2-[[1-(3,3-dimethylcyclohexyl)-2-[4-(trifluoromethoxy)anilino]benzimidazole-5-carbonyl]-methylamino]acetate is COC(=O)CN(C)C(=O)c1ccc2c(c1)nc(Nc1ccc(OC(F)(F)F)cc1)n2C1CCCC(C)(C)C1.
What is the InChIKey of methyl 2-[[1-(3,3-dimethylcyclohexyl)-2-[4-(trifluoromethoxy)anilino]benzimidazole-5-carbonyl]-methylamino]acetate?
The InChIKey is YRUVTRBULKXQNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31F3N4O4/c1-26(2)13-5-6-19(15-26)34-22-12-7-17(24(36)33(3)16-23(35)37-4)14-21(22)32-25(34)31-18-8-10-20(11-9-18)38-27(28,29)30/h7-12,14,19H,5-6,13,15-16H2,1-4H3,(H,31,32).
What are the key properties of methyl 2-[[1-(3,3-dimethylcyclohexyl)-2-[4-(trifluoromethoxy)anilino]benzimidazole-5-carbonyl]-methylamino]acetate?
methyl 2-[[1-(3,3-dimethylcyclohexyl)-2-[4-(trifluoromethoxy)anilino]benzimidazole-5-carbonyl]-methylamino]acetate has a molecular weight of 532.56 g/mol, XLogP of 6.06, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[1-(3,3-dimethylcyclohexyl)-2-[4-(trifluoromethoxy)anilino]benzimidazole-5-carbonyl]-methylamino]acetate is sourced from PubChem (CID 123583973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).