methyl 3-[6-methyl-2-[4-(trifluoromethoxy)anilino]-1-[(1S,5S)-3,3,5-trimethylcyclohexyl]benzimidazol-5-yl]propanoate

C28H34F3N3O3 — CID 118310363

IUPACmethyl 3-[6-methyl-2-[4-(trifluoromethoxy)anilino]-1-[(1S,5S)-3,3,5-trimethylcyclohexyl]benzimidazol-5-yl]propanoate
SMILESCOC(=O)CCc1cc2nc(Nc3ccc(OC(F)(F)F)cc3)n([C@H]3C[C@@H](C)CC(C)(C)C3)c2cc1C
InChIInChI=1S/C28H34F3N3O3/c1-17-12-21(16-27(3,4)15-17)34-24-13-18(2)19(6-11-25(35)36-5)14-23(24)33-26(34)32-20-7-9-22(10-8-20)37-28(29,30)31/h7-10,13-14,17,21H,6,11-12,15-16H2,1-5H3,(H,32,33)/t17-,21+/m1/s1
InChIKeyGRHQUYSMNMGPTO-UTKZUKDTSA-N
MW517.59 g/mol
LogP7.48
Rot. Bonds7

About methyl 3-[6-methyl-2-[4-(trifluoromethoxy)anilino]-1-[(1S,5S)-3,3,5-trimethylcyclohexyl]benzimidazol-5-yl]propanoate

methyl 3-[6-methyl-2-[4-(trifluoromethoxy)anilino]-1-[(1S,5S)-3,3,5-trimethylcyclohexyl]benzimidazol-5-yl]propanoate (PubChem CID 118310363) has the molecular formula C28H34F3N3O3 and a molecular weight of 517.59 g/mol. Its IUPAC name is methyl 3-[6-methyl-2-[4-(trifluoromethoxy)anilino]-1-[(1S,5S)-3,3,5-trimethylcyclohexyl]benzimidazol-5-yl]propanoate.

Molecular Properties

Compound Namemethyl 3-[6-methyl-2-[4-(trifluoromethoxy)anilino]-1-[(1S,5S)-3,3,5-trimethylcyclohexyl]benzimidazol-5-yl]propanoate
PubChem CID118310363
Molecular FormulaC28H34F3N3O3
Molecular Weight517.59 g/mol
Exact Mass517.26
IUPAC Namemethyl 3-[6-methyl-2-[4-(trifluoromethoxy)anilino]-1-[(1S,5S)-3,3,5-trimethylcyclohexyl]benzimidazol-5-yl]propanoate
SMILESCOC(=O)CCc1cc2nc(Nc3ccc(OC(F)(F)F)cc3)n([C@H]3C[C@@H](C)CC(C)(C)C3)c2cc1C
InChIInChI=1S/C28H34F3N3O3/c1-17-12-21(16-27(3,4)15-17)34-24-13-18(2)19(6-11-25(35)36-5)14-23(24)33-26(34)32-20-7-9-22(10-8-20)37-28(29,30)31/h7-10,13-14,17,21H,6,11-12,15-16H2,1-5H3,(H,32,33)/t17-,21+/m1/s1
InChIKeyGRHQUYSMNMGPTO-UTKZUKDTSA-N
XLogP7.48
TPSA65.38 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500517.59
LogP ≤ 57.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[6-methyl-2-[4-(trifluoromethoxy)anilino]-1-[(1S,5S)-3,3,5-trimethylcyclohexyl]benzimidazol-5-yl]propanoate?
The IUPAC name of methyl 3-[6-methyl-2-[4-(trifluoromethoxy)anilino]-1-[(1S,5S)-3,3,5-trimethylcyclohexyl]benzimidazol-5-yl]propanoate (CID 118310363) is methyl 3-[6-methyl-2-[4-(trifluoromethoxy)anilino]-1-[(1S,5S)-3,3,5-trimethylcyclohexyl]benzimidazol-5-yl]propanoate.
What is the SMILES notation for methyl 3-[6-methyl-2-[4-(trifluoromethoxy)anilino]-1-[(1S,5S)-3,3,5-trimethylcyclohexyl]benzimidazol-5-yl]propanoate?
The canonical SMILES for methyl 3-[6-methyl-2-[4-(trifluoromethoxy)anilino]-1-[(1S,5S)-3,3,5-trimethylcyclohexyl]benzimidazol-5-yl]propanoate is COC(=O)CCc1cc2nc(Nc3ccc(OC(F)(F)F)cc3)n([C@H]3C[C@@H](C)CC(C)(C)C3)c2cc1C.
What is the InChIKey of methyl 3-[6-methyl-2-[4-(trifluoromethoxy)anilino]-1-[(1S,5S)-3,3,5-trimethylcyclohexyl]benzimidazol-5-yl]propanoate?
The InChIKey is GRHQUYSMNMGPTO-UTKZUKDTSA-N. The full InChI is InChI=1S/C28H34F3N3O3/c1-17-12-21(16-27(3,4)15-17)34-24-13-18(2)19(6-11-25(35)36-5)14-23(24)33-26(34)32-20-7-9-22(10-8-20)37-28(29,30)31/h7-10,13-14,17,21H,6,11-12,15-16H2,1-5H3,(H,32,33)/t17-,21+/m1/s1.
What are the key properties of methyl 3-[6-methyl-2-[4-(trifluoromethoxy)anilino]-1-[(1S,5S)-3,3,5-trimethylcyclohexyl]benzimidazol-5-yl]propanoate?
methyl 3-[6-methyl-2-[4-(trifluoromethoxy)anilino]-1-[(1S,5S)-3,3,5-trimethylcyclohexyl]benzimidazol-5-yl]propanoate has a molecular weight of 517.59 g/mol, XLogP of 7.48, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[6-methyl-2-[4-(trifluoromethoxy)anilino]-1-[(1S,5S)-3,3,5-trimethylcyclohexyl]benzimidazol-5-yl]propanoate is sourced from PubChem (CID 118310363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).