methyl 3-[[2-[2-[4-(trifluoromethoxy)anilino]-1-[(1S,5S)-3,3,5-trimethylcyclohexyl]benzimidazol-5-yl]oxyacetyl]amino]benzoate

C33H35F3N4O5 — CID 118319031

IUPACmethyl 3-[[2-[2-[4-(trifluoromethoxy)anilino]-1-[(1S,5S)-3,3,5-trimethylcyclohexyl]benzimidazol-5-yl]oxyacetyl]amino]benzoate
SMILESCOC(=O)c1cccc(NC(=O)COc2ccc3c(c2)nc(Nc2ccc(OC(F)(F)F)cc2)n3[C@H]2C[C@@H](C)CC(C)(C)C2)c1
InChIInChI=1S/C33H35F3N4O5/c1-20-14-24(18-32(2,3)17-20)40-28-13-12-26(44-19-29(41)37-23-7-5-6-21(15-23)30(42)43-4)16-27(28)39-31(40)38-22-8-10-25(11-9-22)45-33(34,35)36/h5-13,15-16,20,24H,14,17-19H2,1-4H3,(H,37,41)(H,38,39)/t20-,24+/m1/s1
InChIKeyHCVNUQFNOKDAOE-YKSBVNFPSA-N
MW624.66 g/mol
LogP7.87
Rot. Bonds9

About methyl 3-[[2-[2-[4-(trifluoromethoxy)anilino]-1-[(1S,5S)-3,3,5-trimethylcyclohexyl]benzimidazol-5-yl]oxyacetyl]amino]benzoate

methyl 3-[[2-[2-[4-(trifluoromethoxy)anilino]-1-[(1S,5S)-3,3,5-trimethylcyclohexyl]benzimidazol-5-yl]oxyacetyl]amino]benzoate (PubChem CID 118319031) has the molecular formula C33H35F3N4O5 and a molecular weight of 624.66 g/mol. Its IUPAC name is methyl 3-[[2-[2-[4-(trifluoromethoxy)anilino]-1-[(1S,5S)-3,3,5-trimethylcyclohexyl]benzimidazol-5-yl]oxyacetyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 3-[[2-[2-[4-(trifluoromethoxy)anilino]-1-[(1S,5S)-3,3,5-trimethylcyclohexyl]benzimidazol-5-yl]oxyacetyl]amino]benzoate
PubChem CID118319031
Molecular FormulaC33H35F3N4O5
Molecular Weight624.66 g/mol
Exact Mass624.26
IUPAC Namemethyl 3-[[2-[2-[4-(trifluoromethoxy)anilino]-1-[(1S,5S)-3,3,5-trimethylcyclohexyl]benzimidazol-5-yl]oxyacetyl]amino]benzoate
SMILESCOC(=O)c1cccc(NC(=O)COc2ccc3c(c2)nc(Nc2ccc(OC(F)(F)F)cc2)n3[C@H]2C[C@@H](C)CC(C)(C)C2)c1
InChIInChI=1S/C33H35F3N4O5/c1-20-14-24(18-32(2,3)17-20)40-28-13-12-26(44-19-29(41)37-23-7-5-6-21(15-23)30(42)43-4)16-27(28)39-31(40)38-22-8-10-25(11-9-22)45-33(34,35)36/h5-13,15-16,20,24H,14,17-19H2,1-4H3,(H,37,41)(H,38,39)/t20-,24+/m1/s1
InChIKeyHCVNUQFNOKDAOE-YKSBVNFPSA-N
XLogP7.87
TPSA103.71 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500624.66
LogP ≤ 57.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[[2-[2-[4-(trifluoromethoxy)anilino]-1-[(1S,5S)-3,3,5-trimethylcyclohexyl]benzimidazol-5-yl]oxyacetyl]amino]benzoate?
The IUPAC name of methyl 3-[[2-[2-[4-(trifluoromethoxy)anilino]-1-[(1S,5S)-3,3,5-trimethylcyclohexyl]benzimidazol-5-yl]oxyacetyl]amino]benzoate (CID 118319031) is methyl 3-[[2-[2-[4-(trifluoromethoxy)anilino]-1-[(1S,5S)-3,3,5-trimethylcyclohexyl]benzimidazol-5-yl]oxyacetyl]amino]benzoate.
What is the SMILES notation for methyl 3-[[2-[2-[4-(trifluoromethoxy)anilino]-1-[(1S,5S)-3,3,5-trimethylcyclohexyl]benzimidazol-5-yl]oxyacetyl]amino]benzoate?
The canonical SMILES for methyl 3-[[2-[2-[4-(trifluoromethoxy)anilino]-1-[(1S,5S)-3,3,5-trimethylcyclohexyl]benzimidazol-5-yl]oxyacetyl]amino]benzoate is COC(=O)c1cccc(NC(=O)COc2ccc3c(c2)nc(Nc2ccc(OC(F)(F)F)cc2)n3[C@H]2C[C@@H](C)CC(C)(C)C2)c1.
What is the InChIKey of methyl 3-[[2-[2-[4-(trifluoromethoxy)anilino]-1-[(1S,5S)-3,3,5-trimethylcyclohexyl]benzimidazol-5-yl]oxyacetyl]amino]benzoate?
The InChIKey is HCVNUQFNOKDAOE-YKSBVNFPSA-N. The full InChI is InChI=1S/C33H35F3N4O5/c1-20-14-24(18-32(2,3)17-20)40-28-13-12-26(44-19-29(41)37-23-7-5-6-21(15-23)30(42)43-4)16-27(28)39-31(40)38-22-8-10-25(11-9-22)45-33(34,35)36/h5-13,15-16,20,24H,14,17-19H2,1-4H3,(H,37,41)(H,38,39)/t20-,24+/m1/s1.
What are the key properties of methyl 3-[[2-[2-[4-(trifluoromethoxy)anilino]-1-[(1S,5S)-3,3,5-trimethylcyclohexyl]benzimidazol-5-yl]oxyacetyl]amino]benzoate?
methyl 3-[[2-[2-[4-(trifluoromethoxy)anilino]-1-[(1S,5S)-3,3,5-trimethylcyclohexyl]benzimidazol-5-yl]oxyacetyl]amino]benzoate has a molecular weight of 624.66 g/mol, XLogP of 7.87, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[2-[2-[4-(trifluoromethoxy)anilino]-1-[(1S,5S)-3,3,5-trimethylcyclohexyl]benzimidazol-5-yl]oxyacetyl]amino]benzoate is sourced from PubChem (CID 118319031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).