1-[6-methoxy-2-[4-(trifluoromethoxy)anilino]-1-[(1S,5S)-3,3,5-trimethylcyclohexyl]benzimidazol-5-yl]-2-methylpropan-2-ol

C28H36F3N3O3 — CID 135221575

IUPAC1-[6-methoxy-2-[4-(trifluoromethoxy)anilino]-1-[(1S,5S)-3,3,5-trimethylcyclohexyl]benzimidazol-5-yl]-2-methylpropan-2-ol
SMILESCOc1cc2c(cc1CC(C)(C)O)nc(Nc1ccc(OC(F)(F)F)cc1)n2[C@H]1C[C@@H](C)CC(C)(C)C1
InChIInChI=1S/C28H36F3N3O3/c1-17-11-20(16-26(2,3)14-17)34-23-13-24(36-6)18(15-27(4,5)35)12-22(23)33-25(34)32-19-7-9-21(10-8-19)37-28(29,30)31/h7-10,12-13,17,20,35H,11,14-16H2,1-6H3,(H,32,33)/t17-,20+/m1/s1
InChIKeyGTTQUIYOBKTHGV-XLIONFOSSA-N
MW519.61 g/mol
LogP7.39
Rot. Bonds7

About 1-[6-methoxy-2-[4-(trifluoromethoxy)anilino]-1-[(1S,5S)-3,3,5-trimethylcyclohexyl]benzimidazol-5-yl]-2-methylpropan-2-ol

1-[6-methoxy-2-[4-(trifluoromethoxy)anilino]-1-[(1S,5S)-3,3,5-trimethylcyclohexyl]benzimidazol-5-yl]-2-methylpropan-2-ol (PubChem CID 135221575) has the molecular formula C28H36F3N3O3 and a molecular weight of 519.61 g/mol. Its IUPAC name is 1-[6-methoxy-2-[4-(trifluoromethoxy)anilino]-1-[(1S,5S)-3,3,5-trimethylcyclohexyl]benzimidazol-5-yl]-2-methylpropan-2-ol.

Molecular Properties

Compound Name1-[6-methoxy-2-[4-(trifluoromethoxy)anilino]-1-[(1S,5S)-3,3,5-trimethylcyclohexyl]benzimidazol-5-yl]-2-methylpropan-2-ol
PubChem CID135221575
Molecular FormulaC28H36F3N3O3
Molecular Weight519.61 g/mol
Exact Mass519.27
IUPAC Name1-[6-methoxy-2-[4-(trifluoromethoxy)anilino]-1-[(1S,5S)-3,3,5-trimethylcyclohexyl]benzimidazol-5-yl]-2-methylpropan-2-ol
SMILESCOc1cc2c(cc1CC(C)(C)O)nc(Nc1ccc(OC(F)(F)F)cc1)n2[C@H]1C[C@@H](C)CC(C)(C)C1
InChIInChI=1S/C28H36F3N3O3/c1-17-11-20(16-26(2,3)14-17)34-23-13-24(36-6)18(15-27(4,5)35)12-22(23)33-25(34)32-19-7-9-21(10-8-19)37-28(29,30)31/h7-10,12-13,17,20,35H,11,14-16H2,1-6H3,(H,32,33)/t17-,20+/m1/s1
InChIKeyGTTQUIYOBKTHGV-XLIONFOSSA-N
XLogP7.39
TPSA68.54 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500519.61
LogP ≤ 57.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[6-methoxy-2-[4-(trifluoromethoxy)anilino]-1-[(1S,5S)-3,3,5-trimethylcyclohexyl]benzimidazol-5-yl]-2-methylpropan-2-ol?
The IUPAC name of 1-[6-methoxy-2-[4-(trifluoromethoxy)anilino]-1-[(1S,5S)-3,3,5-trimethylcyclohexyl]benzimidazol-5-yl]-2-methylpropan-2-ol (CID 135221575) is 1-[6-methoxy-2-[4-(trifluoromethoxy)anilino]-1-[(1S,5S)-3,3,5-trimethylcyclohexyl]benzimidazol-5-yl]-2-methylpropan-2-ol.
What is the SMILES notation for 1-[6-methoxy-2-[4-(trifluoromethoxy)anilino]-1-[(1S,5S)-3,3,5-trimethylcyclohexyl]benzimidazol-5-yl]-2-methylpropan-2-ol?
The canonical SMILES for 1-[6-methoxy-2-[4-(trifluoromethoxy)anilino]-1-[(1S,5S)-3,3,5-trimethylcyclohexyl]benzimidazol-5-yl]-2-methylpropan-2-ol is COc1cc2c(cc1CC(C)(C)O)nc(Nc1ccc(OC(F)(F)F)cc1)n2[C@H]1C[C@@H](C)CC(C)(C)C1.
What is the InChIKey of 1-[6-methoxy-2-[4-(trifluoromethoxy)anilino]-1-[(1S,5S)-3,3,5-trimethylcyclohexyl]benzimidazol-5-yl]-2-methylpropan-2-ol?
The InChIKey is GTTQUIYOBKTHGV-XLIONFOSSA-N. The full InChI is InChI=1S/C28H36F3N3O3/c1-17-11-20(16-26(2,3)14-17)34-23-13-24(36-6)18(15-27(4,5)35)12-22(23)33-25(34)32-19-7-9-21(10-8-19)37-28(29,30)31/h7-10,12-13,17,20,35H,11,14-16H2,1-6H3,(H,32,33)/t17-,20+/m1/s1.
What are the key properties of 1-[6-methoxy-2-[4-(trifluoromethoxy)anilino]-1-[(1S,5S)-3,3,5-trimethylcyclohexyl]benzimidazol-5-yl]-2-methylpropan-2-ol?
1-[6-methoxy-2-[4-(trifluoromethoxy)anilino]-1-[(1S,5S)-3,3,5-trimethylcyclohexyl]benzimidazol-5-yl]-2-methylpropan-2-ol has a molecular weight of 519.61 g/mol, XLogP of 7.39, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-methoxy-2-[4-(trifluoromethoxy)anilino]-1-[(1S,5S)-3,3,5-trimethylcyclohexyl]benzimidazol-5-yl]-2-methylpropan-2-ol is sourced from PubChem (CID 135221575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).