methyl 2-[(1R)-1-[4-(6-fluoroquinolin-4-yl)cyclohexyl]ethyl]-3H-benzimidazole-5-carboxylate;methyl 2-[(1S)-1-[4-(6-fluoroquinolin-4-yl)cyclohexyl]ethyl]-3H-benzimidazole-5-carboxylate

C52H52F2N6O4 — CID 157409886

IUPACmethyl 2-[(1R)-1-[4-(6-fluoroquinolin-4-yl)cyclohexyl]ethyl]-3H-benzimidazole-5-carboxylate;methyl 2-[(1S)-1-[4-(6-fluoroquinolin-4-yl)cyclohexyl]ethyl]-3H-benzimidazole-5-carboxylate
SMILESCOC(=O)c1ccc2nc([C@@H](C)C3CCC(c4ccnc5ccc(F)cc45)CC3)[nH]c2c1.COC(=O)c1ccc2nc([C@H](C)C3CCC(c4ccnc5ccc(F)cc45)CC3)[nH]c2c1
InChIInChI=1S/2C26H26FN3O2/c2*1-15(25-29-23-9-7-18(26(31)32-2)13-24(23)30-25)16-3-5-17(6-4-16)20-11-12-28-22-10-8-19(27)14-21(20)22/h2*7-17H,3-6H2,1-2H3,(H,29,30)/t2*15-,16?,17?/m10/s1
InChIKeyBODQNKAXKSDPLN-ZSTOQMNISA-N
MW863.02 g/mol
LogP12.23
Rot. Bonds8

About methyl 2-[(1R)-1-[4-(6-fluoroquinolin-4-yl)cyclohexyl]ethyl]-3H-benzimidazole-5-carboxylate;methyl 2-[(1S)-1-[4-(6-fluoroquinolin-4-yl)cyclohexyl]ethyl]-3H-benzimidazole-5-carboxylate

methyl 2-[(1R)-1-[4-(6-fluoroquinolin-4-yl)cyclohexyl]ethyl]-3H-benzimidazole-5-carboxylate;methyl 2-[(1S)-1-[4-(6-fluoroquinolin-4-yl)cyclohexyl]ethyl]-3H-benzimidazole-5-carboxylate (PubChem CID 157409886) has the molecular formula C52H52F2N6O4 and a molecular weight of 863.02 g/mol. Its IUPAC name is methyl 2-[(1R)-1-[4-(6-fluoroquinolin-4-yl)cyclohexyl]ethyl]-3H-benzimidazole-5-carboxylate;methyl 2-[(1S)-1-[4-(6-fluoroquinolin-4-yl)cyclohexyl]ethyl]-3H-benzimidazole-5-carboxylate.

Molecular Properties

Compound Namemethyl 2-[(1R)-1-[4-(6-fluoroquinolin-4-yl)cyclohexyl]ethyl]-3H-benzimidazole-5-carboxylate;methyl 2-[(1S)-1-[4-(6-fluoroquinolin-4-yl)cyclohexyl]ethyl]-3H-benzimidazole-5-carboxylate
PubChem CID157409886
Molecular FormulaC52H52F2N6O4
Molecular Weight863.02 g/mol
Exact Mass862.40
IUPAC Namemethyl 2-[(1R)-1-[4-(6-fluoroquinolin-4-yl)cyclohexyl]ethyl]-3H-benzimidazole-5-carboxylate;methyl 2-[(1S)-1-[4-(6-fluoroquinolin-4-yl)cyclohexyl]ethyl]-3H-benzimidazole-5-carboxylate
SMILESCOC(=O)c1ccc2nc([C@@H](C)C3CCC(c4ccnc5ccc(F)cc45)CC3)[nH]c2c1.COC(=O)c1ccc2nc([C@H](C)C3CCC(c4ccnc5ccc(F)cc45)CC3)[nH]c2c1
InChIInChI=1S/2C26H26FN3O2/c2*1-15(25-29-23-9-7-18(26(31)32-2)13-24(23)30-25)16-3-5-17(6-4-16)20-11-12-28-22-10-8-19(27)14-21(20)22/h2*7-17H,3-6H2,1-2H3,(H,29,30)/t2*15-,16?,17?/m10/s1
InChIKeyBODQNKAXKSDPLN-ZSTOQMNISA-N
XLogP12.23
TPSA135.74 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms64
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500863.02
LogP ≤ 512.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze methyl 2-[(1R)-1-[4-(6-fluoroquinolin-4-yl)cyclohexyl]ethyl]-3H-benzimidazole-5-carboxylate;methyl 2-[(1S)-1-[4-(6-fluoroquinolin-4-yl)cyclohexyl]ethyl]-3H-benzimidazole-5-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[(1R)-1-[4-(6-fluoroquinolin-4-yl)cyclohexyl]ethyl]-3H-benzimidazole-5-carboxylate;methyl 2-[(1S)-1-[4-(6-fluoroquinolin-4-yl)cyclohexyl]ethyl]-3H-benzimidazole-5-carboxylate?
The IUPAC name of methyl 2-[(1R)-1-[4-(6-fluoroquinolin-4-yl)cyclohexyl]ethyl]-3H-benzimidazole-5-carboxylate;methyl 2-[(1S)-1-[4-(6-fluoroquinolin-4-yl)cyclohexyl]ethyl]-3H-benzimidazole-5-carboxylate (CID 157409886) is methyl 2-[(1R)-1-[4-(6-fluoroquinolin-4-yl)cyclohexyl]ethyl]-3H-benzimidazole-5-carboxylate;methyl 2-[(1S)-1-[4-(6-fluoroquinolin-4-yl)cyclohexyl]ethyl]-3H-benzimidazole-5-carboxylate.
What is the SMILES notation for methyl 2-[(1R)-1-[4-(6-fluoroquinolin-4-yl)cyclohexyl]ethyl]-3H-benzimidazole-5-carboxylate;methyl 2-[(1S)-1-[4-(6-fluoroquinolin-4-yl)cyclohexyl]ethyl]-3H-benzimidazole-5-carboxylate?
The canonical SMILES for methyl 2-[(1R)-1-[4-(6-fluoroquinolin-4-yl)cyclohexyl]ethyl]-3H-benzimidazole-5-carboxylate;methyl 2-[(1S)-1-[4-(6-fluoroquinolin-4-yl)cyclohexyl]ethyl]-3H-benzimidazole-5-carboxylate is COC(=O)c1ccc2nc([C@@H](C)C3CCC(c4ccnc5ccc(F)cc45)CC3)[nH]c2c1.COC(=O)c1ccc2nc([C@H](C)C3CCC(c4ccnc5ccc(F)cc45)CC3)[nH]c2c1.
What is the InChIKey of methyl 2-[(1R)-1-[4-(6-fluoroquinolin-4-yl)cyclohexyl]ethyl]-3H-benzimidazole-5-carboxylate;methyl 2-[(1S)-1-[4-(6-fluoroquinolin-4-yl)cyclohexyl]ethyl]-3H-benzimidazole-5-carboxylate?
The InChIKey is BODQNKAXKSDPLN-ZSTOQMNISA-N. The full InChI is InChI=1S/2C26H26FN3O2/c2*1-15(25-29-23-9-7-18(26(31)32-2)13-24(23)30-25)16-3-5-17(6-4-16)20-11-12-28-22-10-8-19(27)14-21(20)22/h2*7-17H,3-6H2,1-2H3,(H,29,30)/t2*15-,16?,17?/m10/s1.
What are the key properties of methyl 2-[(1R)-1-[4-(6-fluoroquinolin-4-yl)cyclohexyl]ethyl]-3H-benzimidazole-5-carboxylate;methyl 2-[(1S)-1-[4-(6-fluoroquinolin-4-yl)cyclohexyl]ethyl]-3H-benzimidazole-5-carboxylate?
methyl 2-[(1R)-1-[4-(6-fluoroquinolin-4-yl)cyclohexyl]ethyl]-3H-benzimidazole-5-carboxylate;methyl 2-[(1S)-1-[4-(6-fluoroquinolin-4-yl)cyclohexyl]ethyl]-3H-benzimidazole-5-carboxylate has a molecular weight of 863.02 g/mol, XLogP of 12.23, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(1R)-1-[4-(6-fluoroquinolin-4-yl)cyclohexyl]ethyl]-3H-benzimidazole-5-carboxylate;methyl 2-[(1S)-1-[4-(6-fluoroquinolin-4-yl)cyclohexyl]ethyl]-3H-benzimidazole-5-carboxylate is sourced from PubChem (CID 157409886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).