tert-butyl 2-[2-[4-(trifluoromethoxy)anilino]-1-[(1S,5S)-3,3,5-trimethylcyclohexyl]benzimidazol-5-yl]acetate;tert-butyl 2-[2-[4-(trifluoromethoxy)anilino]-1-[(1R,5R)-3,3,5-trimethylcyclohexyl]benzimidazol-5-yl]acetate

C58H72F6N6O6 — CID 157085933

IUPACtert-butyl 2-[2-[4-(trifluoromethoxy)anilino]-1-[(1S,5S)-3,3,5-trimethylcyclohexyl]benzimidazol-5-yl]acetate;tert-butyl 2-[2-[4-(trifluoromethoxy)anilino]-1-[(1R,5R)-3,3,5-trimethylcyclohexyl]benzimidazol-5-yl]acetate
SMILESC[C@@H]1C[C@H](n2c(Nc3ccc(OC(F)(F)F)cc3)nc3cc(CC(=O)OC(C)(C)C)ccc32)CC(C)(C)C1.C[C@H]1C[C@@H](n2c(Nc3ccc(OC(F)(F)F)cc3)nc3cc(CC(=O)OC(C)(C)C)ccc32)CC(C)(C)C1
InChIInChI=1S/2C29H36F3N3O3/c2*1-18-13-21(17-28(5,6)16-18)35-24-12-7-19(15-25(36)38-27(2,3)4)14-23(24)34-26(35)33-20-8-10-22(11-9-20)37-29(30,31)32/h2*7-12,14,18,21H,13,15-17H2,1-6H3,(H,33,34)/t2*18-,21+/m10/s1
InChIKeyAEBWESKSJKLYJJ-DVNOOJKESA-N
MW1063.24 g/mol
LogP15.90
Rot. Bonds12

About tert-butyl 2-[2-[4-(trifluoromethoxy)anilino]-1-[(1S,5S)-3,3,5-trimethylcyclohexyl]benzimidazol-5-yl]acetate;tert-butyl 2-[2-[4-(trifluoromethoxy)anilino]-1-[(1R,5R)-3,3,5-trimethylcyclohexyl]benzimidazol-5-yl]acetate

tert-butyl 2-[2-[4-(trifluoromethoxy)anilino]-1-[(1S,5S)-3,3,5-trimethylcyclohexyl]benzimidazol-5-yl]acetate;tert-butyl 2-[2-[4-(trifluoromethoxy)anilino]-1-[(1R,5R)-3,3,5-trimethylcyclohexyl]benzimidazol-5-yl]acetate (PubChem CID 157085933) has the molecular formula C58H72F6N6O6 and a molecular weight of 1063.24 g/mol. Its IUPAC name is tert-butyl 2-[2-[4-(trifluoromethoxy)anilino]-1-[(1S,5S)-3,3,5-trimethylcyclohexyl]benzimidazol-5-yl]acetate;tert-butyl 2-[2-[4-(trifluoromethoxy)anilino]-1-[(1R,5R)-3,3,5-trimethylcyclohexyl]benzimidazol-5-yl]acetate.

Molecular Properties

Compound Nametert-butyl 2-[2-[4-(trifluoromethoxy)anilino]-1-[(1S,5S)-3,3,5-trimethylcyclohexyl]benzimidazol-5-yl]acetate;tert-butyl 2-[2-[4-(trifluoromethoxy)anilino]-1-[(1R,5R)-3,3,5-trimethylcyclohexyl]benzimidazol-5-yl]acetate
PubChem CID157085933
Molecular FormulaC58H72F6N6O6
Molecular Weight1063.24 g/mol
Exact Mass1062.54
IUPAC Nametert-butyl 2-[2-[4-(trifluoromethoxy)anilino]-1-[(1S,5S)-3,3,5-trimethylcyclohexyl]benzimidazol-5-yl]acetate;tert-butyl 2-[2-[4-(trifluoromethoxy)anilino]-1-[(1R,5R)-3,3,5-trimethylcyclohexyl]benzimidazol-5-yl]acetate
SMILESC[C@@H]1C[C@H](n2c(Nc3ccc(OC(F)(F)F)cc3)nc3cc(CC(=O)OC(C)(C)C)ccc32)CC(C)(C)C1.C[C@H]1C[C@@H](n2c(Nc3ccc(OC(F)(F)F)cc3)nc3cc(CC(=O)OC(C)(C)C)ccc32)CC(C)(C)C1
InChIInChI=1S/2C29H36F3N3O3/c2*1-18-13-21(17-28(5,6)16-18)35-24-12-7-19(15-25(36)38-27(2,3)4)14-23(24)34-26(35)33-20-8-10-22(11-9-20)37-29(30,31)32/h2*7-12,14,18,21H,13,15-17H2,1-6H3,(H,33,34)/t2*18-,21+/m10/s1
InChIKeyAEBWESKSJKLYJJ-DVNOOJKESA-N
XLogP15.90
TPSA130.76 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds12
Heavy Atoms76
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001063.24
LogP ≤ 515.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Analyze tert-butyl 2-[2-[4-(trifluoromethoxy)anilino]-1-[(1S,5S)-3,3,5-trimethylcyclohexyl]benzimidazol-5-yl]acetate;tert-butyl 2-[2-[4-(trifluoromethoxy)anilino]-1-[(1R,5R)-3,3,5-trimethylcyclohexyl]benzimidazol-5-yl]acetate with MolForge

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Related Compounds

N-[2-[4-(trifluoromethoxy)anilino]-1-(3,3,5-trimethylcyclohexyl)benzimidazol-5-yl]acetamide
CID 118318469
methyl 3-[2-[4-(trifluoromethoxy)anilino]-1-[(1R,5R)-3,3,5-trimethylcyclohexyl]benzimidazol-5-yl]propanoate;sulfane
CID 155290410
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
N,N-dimethyl-3-[2-[4-(trifluoromethoxy)anilino]-1-[(1S,5S)-3,3,5-trimethylcyclohexyl]benzimidazol-5-yl]propanamide;N,N-dimethyl-3-[2-[4-(trifluoromethoxy)anilino]-1-[(1R,5R)-3,3,5-trimethylcyclohexyl]benzimidazol-5-yl]propanamide
CID 158404138
methyl 2-[6-methyl-2-[4-(trifluoromethoxy)anilino]-1-[(1S,5S)-3,3,5-trimethylcyclohexyl]benzimidazol-5-yl]acetate
CID 118318671
N-[2-[4-(trifluoromethoxy)anilino]-1-[(1R,5R)-3,3,5-trimethylcyclohexyl]benzimidazol-5-yl]cyclopropanecarboxamide
CID 118311129
5-bromo-N-[4-(trifluoromethoxy)phenyl]-1-[(1R,5R)-3,3,5-trimethylcyclohexyl]benzimidazol-2-amine
CID 118311095
N,N-dimethyl-2-[2-[4-(trifluoromethoxy)anilino]-1-[(1S,5S)-3,3,5-trimethylcyclohexyl]benzimidazol-5-yl]oxyacetamide
CID 118310768
methyl 2-[[2-[2-[4-(trifluoromethoxy)anilino]-1-[(1S,5S)-3,3,5-trimethylcyclohexyl]benzimidazol-5-yl]oxyacetyl]amino]acetate
CID 118310284
methyl 3-[6-methoxy-2-[4-(trifluoromethoxy)anilino]-1-[(1R,5R)-3,3,5-trimethylcyclohexyl]benzimidazol-5-yl]propanoate
CID 118310546
methyl 3-[6-methoxy-2-[4-(trifluoromethoxy)anilino]-1-[(1S,5S)-3,3,5-trimethylcyclohexyl]benzimidazol-5-yl]propanoate
CID 118310275

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[2-[4-(trifluoromethoxy)anilino]-1-[(1S,5S)-3,3,5-trimethylcyclohexyl]benzimidazol-5-yl]acetate;tert-butyl 2-[2-[4-(trifluoromethoxy)anilino]-1-[(1R,5R)-3,3,5-trimethylcyclohexyl]benzimidazol-5-yl]acetate?
The IUPAC name of tert-butyl 2-[2-[4-(trifluoromethoxy)anilino]-1-[(1S,5S)-3,3,5-trimethylcyclohexyl]benzimidazol-5-yl]acetate;tert-butyl 2-[2-[4-(trifluoromethoxy)anilino]-1-[(1R,5R)-3,3,5-trimethylcyclohexyl]benzimidazol-5-yl]acetate (CID 157085933) is tert-butyl 2-[2-[4-(trifluoromethoxy)anilino]-1-[(1S,5S)-3,3,5-trimethylcyclohexyl]benzimidazol-5-yl]acetate;tert-butyl 2-[2-[4-(trifluoromethoxy)anilino]-1-[(1R,5R)-3,3,5-trimethylcyclohexyl]benzimidazol-5-yl]acetate.
What is the SMILES notation for tert-butyl 2-[2-[4-(trifluoromethoxy)anilino]-1-[(1S,5S)-3,3,5-trimethylcyclohexyl]benzimidazol-5-yl]acetate;tert-butyl 2-[2-[4-(trifluoromethoxy)anilino]-1-[(1R,5R)-3,3,5-trimethylcyclohexyl]benzimidazol-5-yl]acetate?
The canonical SMILES for tert-butyl 2-[2-[4-(trifluoromethoxy)anilino]-1-[(1S,5S)-3,3,5-trimethylcyclohexyl]benzimidazol-5-yl]acetate;tert-butyl 2-[2-[4-(trifluoromethoxy)anilino]-1-[(1R,5R)-3,3,5-trimethylcyclohexyl]benzimidazol-5-yl]acetate is C[C@@H]1C[C@H](n2c(Nc3ccc(OC(F)(F)F)cc3)nc3cc(CC(=O)OC(C)(C)C)ccc32)CC(C)(C)C1.C[C@H]1C[C@@H](n2c(Nc3ccc(OC(F)(F)F)cc3)nc3cc(CC(=O)OC(C)(C)C)ccc32)CC(C)(C)C1.
What is the InChIKey of tert-butyl 2-[2-[4-(trifluoromethoxy)anilino]-1-[(1S,5S)-3,3,5-trimethylcyclohexyl]benzimidazol-5-yl]acetate;tert-butyl 2-[2-[4-(trifluoromethoxy)anilino]-1-[(1R,5R)-3,3,5-trimethylcyclohexyl]benzimidazol-5-yl]acetate?
The InChIKey is AEBWESKSJKLYJJ-DVNOOJKESA-N. The full InChI is InChI=1S/2C29H36F3N3O3/c2*1-18-13-21(17-28(5,6)16-18)35-24-12-7-19(15-25(36)38-27(2,3)4)14-23(24)34-26(35)33-20-8-10-22(11-9-20)37-29(30,31)32/h2*7-12,14,18,21H,13,15-17H2,1-6H3,(H,33,34)/t2*18-,21+/m10/s1.
What are the key properties of tert-butyl 2-[2-[4-(trifluoromethoxy)anilino]-1-[(1S,5S)-3,3,5-trimethylcyclohexyl]benzimidazol-5-yl]acetate;tert-butyl 2-[2-[4-(trifluoromethoxy)anilino]-1-[(1R,5R)-3,3,5-trimethylcyclohexyl]benzimidazol-5-yl]acetate?
tert-butyl 2-[2-[4-(trifluoromethoxy)anilino]-1-[(1S,5S)-3,3,5-trimethylcyclohexyl]benzimidazol-5-yl]acetate;tert-butyl 2-[2-[4-(trifluoromethoxy)anilino]-1-[(1R,5R)-3,3,5-trimethylcyclohexyl]benzimidazol-5-yl]acetate has a molecular weight of 1063.24 g/mol, XLogP of 15.90, 12 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[2-[4-(trifluoromethoxy)anilino]-1-[(1S,5S)-3,3,5-trimethylcyclohexyl]benzimidazol-5-yl]acetate;tert-butyl 2-[2-[4-(trifluoromethoxy)anilino]-1-[(1R,5R)-3,3,5-trimethylcyclohexyl]benzimidazol-5-yl]acetate is sourced from PubChem (CID 157085933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).