2-methyl-1-[1-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]-2-[4-(trifluoromethoxy)anilino]benzimidazol-5-yl]propan-2-ol

C28H36F3N3O2 — CID 135221544

IUPAC2-methyl-1-[1-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]-2-[4-(trifluoromethoxy)anilino]benzimidazol-5-yl]propan-2-ol
SMILESCC(C)[C@@H]1CC[C@@H](C)C[C@H]1n1c(Nc2ccc(OC(F)(F)F)cc2)nc2cc(CC(C)(C)O)ccc21
InChIInChI=1S/C28H36F3N3O2/c1-17(2)22-12-6-18(3)14-25(22)34-24-13-7-19(16-27(4,5)35)15-23(24)33-26(34)32-20-8-10-21(11-9-20)36-28(29,30)31/h7-11,13,15,17-18,22,25,35H,6,12,14,16H2,1-5H3,(H,32,33)/t18-,22+,25-/m1/s1
InChIKeyQSQNYSXGSINRCT-WSUBETFTSA-N
MW503.61 g/mol
LogP7.63
Rot. Bonds7

About 2-methyl-1-[1-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]-2-[4-(trifluoromethoxy)anilino]benzimidazol-5-yl]propan-2-ol

2-methyl-1-[1-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]-2-[4-(trifluoromethoxy)anilino]benzimidazol-5-yl]propan-2-ol (PubChem CID 135221544) has the molecular formula C28H36F3N3O2 and a molecular weight of 503.61 g/mol. Its IUPAC name is 2-methyl-1-[1-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]-2-[4-(trifluoromethoxy)anilino]benzimidazol-5-yl]propan-2-ol.

Molecular Properties

Compound Name2-methyl-1-[1-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]-2-[4-(trifluoromethoxy)anilino]benzimidazol-5-yl]propan-2-ol
PubChem CID135221544
Molecular FormulaC28H36F3N3O2
Molecular Weight503.61 g/mol
Exact Mass503.28
IUPAC Name2-methyl-1-[1-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]-2-[4-(trifluoromethoxy)anilino]benzimidazol-5-yl]propan-2-ol
SMILESCC(C)[C@@H]1CC[C@@H](C)C[C@H]1n1c(Nc2ccc(OC(F)(F)F)cc2)nc2cc(CC(C)(C)O)ccc21
InChIInChI=1S/C28H36F3N3O2/c1-17(2)22-12-6-18(3)14-25(22)34-24-13-7-19(16-27(4,5)35)15-23(24)33-26(34)32-20-8-10-21(11-9-20)36-28(29,30)31/h7-11,13,15,17-18,22,25,35H,6,12,14,16H2,1-5H3,(H,32,33)/t18-,22+,25-/m1/s1
InChIKeyQSQNYSXGSINRCT-WSUBETFTSA-N
XLogP7.63
TPSA59.31 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500503.61
LogP ≤ 57.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 2-methyl-1-[1-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]-2-[4-(trifluoromethoxy)anilino]benzimidazol-5-yl]propan-2-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-[1-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]-2-[4-(trifluoromethoxy)anilino]benzimidazol-5-yl]propan-2-ol?
The IUPAC name of 2-methyl-1-[1-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]-2-[4-(trifluoromethoxy)anilino]benzimidazol-5-yl]propan-2-ol (CID 135221544) is 2-methyl-1-[1-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]-2-[4-(trifluoromethoxy)anilino]benzimidazol-5-yl]propan-2-ol.
What is the SMILES notation for 2-methyl-1-[1-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]-2-[4-(trifluoromethoxy)anilino]benzimidazol-5-yl]propan-2-ol?
The canonical SMILES for 2-methyl-1-[1-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]-2-[4-(trifluoromethoxy)anilino]benzimidazol-5-yl]propan-2-ol is CC(C)[C@@H]1CC[C@@H](C)C[C@H]1n1c(Nc2ccc(OC(F)(F)F)cc2)nc2cc(CC(C)(C)O)ccc21.
What is the InChIKey of 2-methyl-1-[1-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]-2-[4-(trifluoromethoxy)anilino]benzimidazol-5-yl]propan-2-ol?
The InChIKey is QSQNYSXGSINRCT-WSUBETFTSA-N. The full InChI is InChI=1S/C28H36F3N3O2/c1-17(2)22-12-6-18(3)14-25(22)34-24-13-7-19(16-27(4,5)35)15-23(24)33-26(34)32-20-8-10-21(11-9-20)36-28(29,30)31/h7-11,13,15,17-18,22,25,35H,6,12,14,16H2,1-5H3,(H,32,33)/t18-,22+,25-/m1/s1.
What are the key properties of 2-methyl-1-[1-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]-2-[4-(trifluoromethoxy)anilino]benzimidazol-5-yl]propan-2-ol?
2-methyl-1-[1-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]-2-[4-(trifluoromethoxy)anilino]benzimidazol-5-yl]propan-2-ol has a molecular weight of 503.61 g/mol, XLogP of 7.63, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-[1-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]-2-[4-(trifluoromethoxy)anilino]benzimidazol-5-yl]propan-2-ol is sourced from PubChem (CID 135221544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).