methyl 2-[6-methoxy-1-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]-2-[4-(trifluoromethoxy)anilino]benzimidazol-5-yl]acetate

C28H34F3N3O4 — CID 135130054

IUPACmethyl 2-[6-methoxy-1-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]-2-[4-(trifluoromethoxy)anilino]benzimidazol-5-yl]acetate
SMILESCOC(=O)Cc1cc2nc(Nc3ccc(OC(F)(F)F)cc3)n([C@@H]3C[C@H](C)CC[C@H]3C(C)C)c2cc1OC
InChIInChI=1S/C28H34F3N3O4/c1-16(2)21-11-6-17(3)12-23(21)34-24-15-25(36-4)18(14-26(35)37-5)13-22(24)33-27(34)32-19-7-9-20(10-8-19)38-28(29,30)31/h7-10,13,15-17,21,23H,6,11-12,14H2,1-5H3,(H,32,33)/t17-,21+,23-/m1/s1
InChIKeyQWNSMGSIFHOECC-FRGLQRNOSA-N
MW533.59 g/mol
LogP7.04
Rot. Bonds8

About methyl 2-[6-methoxy-1-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]-2-[4-(trifluoromethoxy)anilino]benzimidazol-5-yl]acetate

methyl 2-[6-methoxy-1-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]-2-[4-(trifluoromethoxy)anilino]benzimidazol-5-yl]acetate (PubChem CID 135130054) has the molecular formula C28H34F3N3O4 and a molecular weight of 533.59 g/mol. Its IUPAC name is methyl 2-[6-methoxy-1-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]-2-[4-(trifluoromethoxy)anilino]benzimidazol-5-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[6-methoxy-1-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]-2-[4-(trifluoromethoxy)anilino]benzimidazol-5-yl]acetate
PubChem CID135130054
Molecular FormulaC28H34F3N3O4
Molecular Weight533.59 g/mol
Exact Mass533.25
IUPAC Namemethyl 2-[6-methoxy-1-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]-2-[4-(trifluoromethoxy)anilino]benzimidazol-5-yl]acetate
SMILESCOC(=O)Cc1cc2nc(Nc3ccc(OC(F)(F)F)cc3)n([C@@H]3C[C@H](C)CC[C@H]3C(C)C)c2cc1OC
InChIInChI=1S/C28H34F3N3O4/c1-16(2)21-11-6-17(3)12-23(21)34-24-15-25(36-4)18(14-26(35)37-5)13-22(24)33-27(34)32-19-7-9-20(10-8-19)38-28(29,30)31/h7-10,13,15-17,21,23H,6,11-12,14H2,1-5H3,(H,32,33)/t17-,21+,23-/m1/s1
InChIKeyQWNSMGSIFHOECC-FRGLQRNOSA-N
XLogP7.04
TPSA74.61 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500533.59
LogP ≤ 57.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze methyl 2-[6-methoxy-1-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]-2-[4-(trifluoromethoxy)anilino]benzimidazol-5-yl]acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[6-methoxy-1-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]-2-[4-(trifluoromethoxy)anilino]benzimidazol-5-yl]acetate?
The IUPAC name of methyl 2-[6-methoxy-1-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]-2-[4-(trifluoromethoxy)anilino]benzimidazol-5-yl]acetate (CID 135130054) is methyl 2-[6-methoxy-1-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]-2-[4-(trifluoromethoxy)anilino]benzimidazol-5-yl]acetate.
What is the SMILES notation for methyl 2-[6-methoxy-1-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]-2-[4-(trifluoromethoxy)anilino]benzimidazol-5-yl]acetate?
The canonical SMILES for methyl 2-[6-methoxy-1-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]-2-[4-(trifluoromethoxy)anilino]benzimidazol-5-yl]acetate is COC(=O)Cc1cc2nc(Nc3ccc(OC(F)(F)F)cc3)n([C@@H]3C[C@H](C)CC[C@H]3C(C)C)c2cc1OC.
What is the InChIKey of methyl 2-[6-methoxy-1-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]-2-[4-(trifluoromethoxy)anilino]benzimidazol-5-yl]acetate?
The InChIKey is QWNSMGSIFHOECC-FRGLQRNOSA-N. The full InChI is InChI=1S/C28H34F3N3O4/c1-16(2)21-11-6-17(3)12-23(21)34-24-15-25(36-4)18(14-26(35)37-5)13-22(24)33-27(34)32-19-7-9-20(10-8-19)38-28(29,30)31/h7-10,13,15-17,21,23H,6,11-12,14H2,1-5H3,(H,32,33)/t17-,21+,23-/m1/s1.
What are the key properties of methyl 2-[6-methoxy-1-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]-2-[4-(trifluoromethoxy)anilino]benzimidazol-5-yl]acetate?
methyl 2-[6-methoxy-1-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]-2-[4-(trifluoromethoxy)anilino]benzimidazol-5-yl]acetate has a molecular weight of 533.59 g/mol, XLogP of 7.04, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[6-methoxy-1-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]-2-[4-(trifluoromethoxy)anilino]benzimidazol-5-yl]acetate is sourced from PubChem (CID 135130054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).