methyl 2-[1-[4-(6-fluoroquinolin-4-yl)cyclohexyl]ethyl]-7-(trifluoromethyl)-3H-benzimidazole-4-carboxylate

C27H25F4N3O2 — CID 138664571

IUPACmethyl 2-[1-[4-(6-fluoroquinolin-4-yl)cyclohexyl]ethyl]-7-(trifluoromethyl)-3H-benzimidazole-4-carboxylate
SMILESCOC(=O)c1ccc(C(F)(F)F)c2nc(C(C)C3CCC(c4ccnc5ccc(F)cc45)CC3)[nH]c12
InChIInChI=1S/C27H25F4N3O2/c1-14(25-33-23-19(26(35)36-2)8-9-21(24(23)34-25)27(29,30)31)15-3-5-16(6-4-15)18-11-12-32-22-10-7-17(28)13-20(18)22/h7-16H,3-6H2,1-2H3,(H,33,34)
InChIKeyXUTVEXVOGLJRAD-UHFFFAOYSA-N
MW499.51 g/mol
LogP7.13
Rot. Bonds4

About methyl 2-[1-[4-(6-fluoroquinolin-4-yl)cyclohexyl]ethyl]-7-(trifluoromethyl)-3H-benzimidazole-4-carboxylate

methyl 2-[1-[4-(6-fluoroquinolin-4-yl)cyclohexyl]ethyl]-7-(trifluoromethyl)-3H-benzimidazole-4-carboxylate (PubChem CID 138664571) has the molecular formula C27H25F4N3O2 and a molecular weight of 499.51 g/mol. Its IUPAC name is methyl 2-[1-[4-(6-fluoroquinolin-4-yl)cyclohexyl]ethyl]-7-(trifluoromethyl)-3H-benzimidazole-4-carboxylate.

Molecular Properties

Compound Namemethyl 2-[1-[4-(6-fluoroquinolin-4-yl)cyclohexyl]ethyl]-7-(trifluoromethyl)-3H-benzimidazole-4-carboxylate
PubChem CID138664571
Molecular FormulaC27H25F4N3O2
Molecular Weight499.51 g/mol
Exact Mass499.19
IUPAC Namemethyl 2-[1-[4-(6-fluoroquinolin-4-yl)cyclohexyl]ethyl]-7-(trifluoromethyl)-3H-benzimidazole-4-carboxylate
SMILESCOC(=O)c1ccc(C(F)(F)F)c2nc(C(C)C3CCC(c4ccnc5ccc(F)cc45)CC3)[nH]c12
InChIInChI=1S/C27H25F4N3O2/c1-14(25-33-23-19(26(35)36-2)8-9-21(24(23)34-25)27(29,30)31)15-3-5-16(6-4-15)18-11-12-32-22-10-7-17(28)13-20(18)22/h7-16H,3-6H2,1-2H3,(H,33,34)
InChIKeyXUTVEXVOGLJRAD-UHFFFAOYSA-N
XLogP7.13
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500499.51
LogP ≤ 57.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[1-[4-(6-fluoroquinolin-4-yl)cyclohexyl]ethyl]-7-(trifluoromethyl)-3H-benzimidazole-4-carboxylate?
The IUPAC name of methyl 2-[1-[4-(6-fluoroquinolin-4-yl)cyclohexyl]ethyl]-7-(trifluoromethyl)-3H-benzimidazole-4-carboxylate (CID 138664571) is methyl 2-[1-[4-(6-fluoroquinolin-4-yl)cyclohexyl]ethyl]-7-(trifluoromethyl)-3H-benzimidazole-4-carboxylate.
What is the SMILES notation for methyl 2-[1-[4-(6-fluoroquinolin-4-yl)cyclohexyl]ethyl]-7-(trifluoromethyl)-3H-benzimidazole-4-carboxylate?
The canonical SMILES for methyl 2-[1-[4-(6-fluoroquinolin-4-yl)cyclohexyl]ethyl]-7-(trifluoromethyl)-3H-benzimidazole-4-carboxylate is COC(=O)c1ccc(C(F)(F)F)c2nc(C(C)C3CCC(c4ccnc5ccc(F)cc45)CC3)[nH]c12.
What is the InChIKey of methyl 2-[1-[4-(6-fluoroquinolin-4-yl)cyclohexyl]ethyl]-7-(trifluoromethyl)-3H-benzimidazole-4-carboxylate?
The InChIKey is XUTVEXVOGLJRAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25F4N3O2/c1-14(25-33-23-19(26(35)36-2)8-9-21(24(23)34-25)27(29,30)31)15-3-5-16(6-4-15)18-11-12-32-22-10-7-17(28)13-20(18)22/h7-16H,3-6H2,1-2H3,(H,33,34).
What are the key properties of methyl 2-[1-[4-(6-fluoroquinolin-4-yl)cyclohexyl]ethyl]-7-(trifluoromethyl)-3H-benzimidazole-4-carboxylate?
methyl 2-[1-[4-(6-fluoroquinolin-4-yl)cyclohexyl]ethyl]-7-(trifluoromethyl)-3H-benzimidazole-4-carboxylate has a molecular weight of 499.51 g/mol, XLogP of 7.13, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[1-[4-(6-fluoroquinolin-4-yl)cyclohexyl]ethyl]-7-(trifluoromethyl)-3H-benzimidazole-4-carboxylate is sourced from PubChem (CID 138664571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).