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

C29H35F3N4O5 — CID 118310480

IUPACmethyl 2-[methyl-[2-[2-[4-(trifluoromethoxy)anilino]-1-[(1S,5S)-3,3,5-trimethylcyclohexyl]benzimidazol-5-yl]oxyacetyl]amino]acetate
SMILESCOC(=O)CN(C)C(=O)COc1ccc2c(c1)nc(Nc1ccc(OC(F)(F)F)cc1)n2[C@H]1C[C@@H](C)CC(C)(C)C1
InChIInChI=1S/C29H35F3N4O5/c1-18-12-20(15-28(2,3)14-18)36-24-11-10-22(40-17-25(37)35(4)16-26(38)39-5)13-23(24)34-27(36)33-19-6-8-21(9-7-19)41-29(30,31)32/h6-11,13,18,20H,12,14-17H2,1-5H3,(H,33,34)/t18-,20+/m1/s1
InChIKeyDNZXHFLBIWQXNE-QUCCMNQESA-N
MW576.62 g/mol
LogP6.08
Rot. Bonds9

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

methyl 2-[methyl-[2-[2-[4-(trifluoromethoxy)anilino]-1-[(1S,5S)-3,3,5-trimethylcyclohexyl]benzimidazol-5-yl]oxyacetyl]amino]acetate (PubChem CID 118310480) has the molecular formula C29H35F3N4O5 and a molecular weight of 576.62 g/mol. Its IUPAC name is methyl 2-[methyl-[2-[2-[4-(trifluoromethoxy)anilino]-1-[(1S,5S)-3,3,5-trimethylcyclohexyl]benzimidazol-5-yl]oxyacetyl]amino]acetate.

Molecular Properties

Compound Namemethyl 2-[methyl-[2-[2-[4-(trifluoromethoxy)anilino]-1-[(1S,5S)-3,3,5-trimethylcyclohexyl]benzimidazol-5-yl]oxyacetyl]amino]acetate
PubChem CID118310480
Molecular FormulaC29H35F3N4O5
Molecular Weight576.62 g/mol
Exact Mass576.26
IUPAC Namemethyl 2-[methyl-[2-[2-[4-(trifluoromethoxy)anilino]-1-[(1S,5S)-3,3,5-trimethylcyclohexyl]benzimidazol-5-yl]oxyacetyl]amino]acetate
SMILESCOC(=O)CN(C)C(=O)COc1ccc2c(c1)nc(Nc1ccc(OC(F)(F)F)cc1)n2[C@H]1C[C@@H](C)CC(C)(C)C1
InChIInChI=1S/C29H35F3N4O5/c1-18-12-20(15-28(2,3)14-18)36-24-11-10-22(40-17-25(37)35(4)16-26(38)39-5)13-23(24)34-27(36)33-19-6-8-21(9-7-19)41-29(30,31)32/h6-11,13,18,20H,12,14-17H2,1-5H3,(H,33,34)/t18-,20+/m1/s1
InChIKeyDNZXHFLBIWQXNE-QUCCMNQESA-N
XLogP6.08
TPSA94.92 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500576.62
LogP ≤ 56.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[methyl-[2-[2-[4-(trifluoromethoxy)anilino]-1-[(1S,5S)-3,3,5-trimethylcyclohexyl]benzimidazol-5-yl]oxyacetyl]amino]acetate?
The IUPAC name of methyl 2-[methyl-[2-[2-[4-(trifluoromethoxy)anilino]-1-[(1S,5S)-3,3,5-trimethylcyclohexyl]benzimidazol-5-yl]oxyacetyl]amino]acetate (CID 118310480) is methyl 2-[methyl-[2-[2-[4-(trifluoromethoxy)anilino]-1-[(1S,5S)-3,3,5-trimethylcyclohexyl]benzimidazol-5-yl]oxyacetyl]amino]acetate.
What is the SMILES notation for methyl 2-[methyl-[2-[2-[4-(trifluoromethoxy)anilino]-1-[(1S,5S)-3,3,5-trimethylcyclohexyl]benzimidazol-5-yl]oxyacetyl]amino]acetate?
The canonical SMILES for methyl 2-[methyl-[2-[2-[4-(trifluoromethoxy)anilino]-1-[(1S,5S)-3,3,5-trimethylcyclohexyl]benzimidazol-5-yl]oxyacetyl]amino]acetate is COC(=O)CN(C)C(=O)COc1ccc2c(c1)nc(Nc1ccc(OC(F)(F)F)cc1)n2[C@H]1C[C@@H](C)CC(C)(C)C1.
What is the InChIKey of methyl 2-[methyl-[2-[2-[4-(trifluoromethoxy)anilino]-1-[(1S,5S)-3,3,5-trimethylcyclohexyl]benzimidazol-5-yl]oxyacetyl]amino]acetate?
The InChIKey is DNZXHFLBIWQXNE-QUCCMNQESA-N. The full InChI is InChI=1S/C29H35F3N4O5/c1-18-12-20(15-28(2,3)14-18)36-24-11-10-22(40-17-25(37)35(4)16-26(38)39-5)13-23(24)34-27(36)33-19-6-8-21(9-7-19)41-29(30,31)32/h6-11,13,18,20H,12,14-17H2,1-5H3,(H,33,34)/t18-,20+/m1/s1.
What are the key properties of methyl 2-[methyl-[2-[2-[4-(trifluoromethoxy)anilino]-1-[(1S,5S)-3,3,5-trimethylcyclohexyl]benzimidazol-5-yl]oxyacetyl]amino]acetate?
methyl 2-[methyl-[2-[2-[4-(trifluoromethoxy)anilino]-1-[(1S,5S)-3,3,5-trimethylcyclohexyl]benzimidazol-5-yl]oxyacetyl]amino]acetate has a molecular weight of 576.62 g/mol, XLogP of 6.08, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[methyl-[2-[2-[4-(trifluoromethoxy)anilino]-1-[(1S,5S)-3,3,5-trimethylcyclohexyl]benzimidazol-5-yl]oxyacetyl]amino]acetate is sourced from PubChem (CID 118310480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).