methyl 2-[[2-[1-(3,5-dimethylcyclohexyl)-2-[4-(trifluoromethoxy)anilino]benzimidazol-5-yl]oxyacetyl]amino]acetate

C27H31F3N4O5 — CID 144901859

IUPACmethyl 2-[[2-[1-(3,5-dimethylcyclohexyl)-2-[4-(trifluoromethoxy)anilino]benzimidazol-5-yl]oxyacetyl]amino]acetate
SMILESCOC(=O)CNC(=O)COc1ccc2c(c1)nc(Nc1ccc(OC(F)(F)F)cc1)n2C1CC(C)CC(C)C1
InChIInChI=1S/C27H31F3N4O5/c1-16-10-17(2)12-19(11-16)34-23-9-8-21(38-15-24(35)31-14-25(36)37-3)13-22(23)33-26(34)32-18-4-6-20(7-5-18)39-27(28,29)30/h4-9,13,16-17,19H,10-12,14-15H2,1-3H3,(H,31,35)(H,32,33)
InChIKeyPKLAMTIGKSUZNA-UHFFFAOYSA-N
MW548.56 g/mol
LogP5.34
Rot. Bonds9

About methyl 2-[[2-[1-(3,5-dimethylcyclohexyl)-2-[4-(trifluoromethoxy)anilino]benzimidazol-5-yl]oxyacetyl]amino]acetate

methyl 2-[[2-[1-(3,5-dimethylcyclohexyl)-2-[4-(trifluoromethoxy)anilino]benzimidazol-5-yl]oxyacetyl]amino]acetate (PubChem CID 144901859) has the molecular formula C27H31F3N4O5 and a molecular weight of 548.56 g/mol. Its IUPAC name is methyl 2-[[2-[1-(3,5-dimethylcyclohexyl)-2-[4-(trifluoromethoxy)anilino]benzimidazol-5-yl]oxyacetyl]amino]acetate.

Molecular Properties

Compound Namemethyl 2-[[2-[1-(3,5-dimethylcyclohexyl)-2-[4-(trifluoromethoxy)anilino]benzimidazol-5-yl]oxyacetyl]amino]acetate
PubChem CID144901859
Molecular FormulaC27H31F3N4O5
Molecular Weight548.56 g/mol
Exact Mass548.22
IUPAC Namemethyl 2-[[2-[1-(3,5-dimethylcyclohexyl)-2-[4-(trifluoromethoxy)anilino]benzimidazol-5-yl]oxyacetyl]amino]acetate
SMILESCOC(=O)CNC(=O)COc1ccc2c(c1)nc(Nc1ccc(OC(F)(F)F)cc1)n2C1CC(C)CC(C)C1
InChIInChI=1S/C27H31F3N4O5/c1-16-10-17(2)12-19(11-16)34-23-9-8-21(38-15-24(35)31-14-25(36)37-3)13-22(23)33-26(34)32-18-4-6-20(7-5-18)39-27(28,29)30/h4-9,13,16-17,19H,10-12,14-15H2,1-3H3,(H,31,35)(H,32,33)
InChIKeyPKLAMTIGKSUZNA-UHFFFAOYSA-N
XLogP5.34
TPSA103.71 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500548.56
LogP ≤ 55.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze methyl 2-[[2-[1-(3,5-dimethylcyclohexyl)-2-[4-(trifluoromethoxy)anilino]benzimidazol-5-yl]oxyacetyl]amino]acetate with MolForge

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Related Compounds

methyl 2-[[2-[2-[4-(trifluoromethoxy)anilino]-1-[(1S,5S)-3,3,5-trimethylcyclohexyl]benzimidazol-5-yl]oxyacetyl]amino]acetate
CID 118310284
N,N-dimethyl-2-[2-[4-(trifluoromethoxy)anilino]-1-[(1S,5S)-3,3,5-trimethylcyclohexyl]benzimidazol-5-yl]oxyacetamide
CID 118310768
2-[2-[4-(trifluoromethoxy)anilino]-1-[(1R,5R)-3,3,5-trimethylcyclohexyl]benzimidazol-5-yl]oxy-N-[[3-(trifluoromethyl)-2-pyridinyl]methyl]acetamide
CID 118310419
2-[1-(3,3,5,5-tetramethylcyclohexyl)-2-[4-(trifluoromethoxy)anilino]benzimidazol-5-yl]oxyacetic acid
CID 118310598
N-(3-methylphenyl)-2-[2-[4-(trifluoromethoxy)anilino]-1-(3,3,5-trimethylcyclohexyl)benzimidazol-5-yl]oxyacetamide
CID 130203417
N-(2-methylphenyl)-2-[2-[4-(trifluoromethoxy)anilino]-1-[(1R,5S)-3,3,5-trimethylcyclohexyl]benzimidazol-5-yl]oxyacetamide
CID 118310665
3-(3,5-dimethylcyclohexyl)-N,N-diethyl-2-[4-(trifluoromethoxy)anilino]benzimidazole-5-carboxamide
CID 145066509
N-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]methyl]-2-[2-[4-(trifluoromethoxy)anilino]-1-[(1R,5S)-3,3,5-trimethylcyclohexyl]benzimidazol-5-yl]oxyacetamide
CID 118310511
methyl 3-[2-[4-(trifluoromethoxy)anilino]-1-[(1R,5R)-3,3,5-trimethylcyclohexyl]benzimidazol-5-yl]propanoate;sulfane
CID 155290410
2-[methyl-[2-[2-[4-(trifluoromethoxy)anilino]-1-[(1S,5S)-3,3,5-trimethylcyclohexyl]benzimidazol-5-yl]oxyacetyl]amino]acetic acid
CID 118310315
3-(3,5-dimethylcyclohexyl)-N,N-dimethyl-2-[4-(trifluoromethoxy)anilino]benzimidazole-5-carboxamide
CID 145066523
N-[2-chloro-5-(difluoromethoxy)phenyl]-2-[2-[4-(trifluoromethoxy)anilino]-1-[(1R,5R)-3,3,5-trimethylcyclohexyl]benzimidazol-5-yl]oxyacetamide
CID 130203447

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[2-[1-(3,5-dimethylcyclohexyl)-2-[4-(trifluoromethoxy)anilino]benzimidazol-5-yl]oxyacetyl]amino]acetate?
The IUPAC name of methyl 2-[[2-[1-(3,5-dimethylcyclohexyl)-2-[4-(trifluoromethoxy)anilino]benzimidazol-5-yl]oxyacetyl]amino]acetate (CID 144901859) is methyl 2-[[2-[1-(3,5-dimethylcyclohexyl)-2-[4-(trifluoromethoxy)anilino]benzimidazol-5-yl]oxyacetyl]amino]acetate.
What is the SMILES notation for methyl 2-[[2-[1-(3,5-dimethylcyclohexyl)-2-[4-(trifluoromethoxy)anilino]benzimidazol-5-yl]oxyacetyl]amino]acetate?
The canonical SMILES for methyl 2-[[2-[1-(3,5-dimethylcyclohexyl)-2-[4-(trifluoromethoxy)anilino]benzimidazol-5-yl]oxyacetyl]amino]acetate is COC(=O)CNC(=O)COc1ccc2c(c1)nc(Nc1ccc(OC(F)(F)F)cc1)n2C1CC(C)CC(C)C1.
What is the InChIKey of methyl 2-[[2-[1-(3,5-dimethylcyclohexyl)-2-[4-(trifluoromethoxy)anilino]benzimidazol-5-yl]oxyacetyl]amino]acetate?
The InChIKey is PKLAMTIGKSUZNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31F3N4O5/c1-16-10-17(2)12-19(11-16)34-23-9-8-21(38-15-24(35)31-14-25(36)37-3)13-22(23)33-26(34)32-18-4-6-20(7-5-18)39-27(28,29)30/h4-9,13,16-17,19H,10-12,14-15H2,1-3H3,(H,31,35)(H,32,33).
What are the key properties of methyl 2-[[2-[1-(3,5-dimethylcyclohexyl)-2-[4-(trifluoromethoxy)anilino]benzimidazol-5-yl]oxyacetyl]amino]acetate?
methyl 2-[[2-[1-(3,5-dimethylcyclohexyl)-2-[4-(trifluoromethoxy)anilino]benzimidazol-5-yl]oxyacetyl]amino]acetate has a molecular weight of 548.56 g/mol, XLogP of 5.34, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[2-[1-(3,5-dimethylcyclohexyl)-2-[4-(trifluoromethoxy)anilino]benzimidazol-5-yl]oxyacetyl]amino]acetate is sourced from PubChem (CID 144901859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).