6-fluoro-4-[4-[(1R)-1-(4,5,6-trifluoro-1H-benzimidazol-2-yl)ethyl]cyclohexyl]quinoline;6-fluoro-4-[4-[(1R)-1-(4,6,7-trifluoro-1H-benzimidazol-2-yl)ethyl]cyclohexyl]quinoline;6-fluoro-4-[4-[(1R)-1-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]ethyl]cyclohexyl]quinoline;methyl 2-[(1R)-1-[4-(6-fluoroquinolin-4-yl)cyclohexyl]ethyl]-3H-benzimidazole-5-carboxylate

C99H91F13N12O2 — CID 160897436

IUPAC6-fluoro-4-[4-[(1R)-1-(4,5,6-trifluoro-1H-benzimidazol-2-yl)ethyl]cyclohexyl]quinoline;6-fluoro-4-[4-[(1R)-1-(4,6,7-trifluoro-1H-benzimidazol-2-yl)ethyl]cyclohexyl]quinoline;6-fluoro-4-[4-[(1R)-1-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]ethyl]cyclohexyl]quinoline;methyl 2-[(1R)-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.C[C@@H](c1nc2c(F)c(F)c(F)cc2[nH]1)C1CCC(c2ccnc3ccc(F)cc23)CC1.C[C@@H](c1nc2c(F)cc(F)c(F)c2[nH]1)C1CCC(c2ccnc3ccc(F)cc23)CC1.C[C@@H](c1nc2ccc(C(F)(F)F)cc2[nH]1)C1CCC(c2ccnc3ccc(F)cc23)CC1
InChIInChI=1S/C26H26FN3O2.C25H23F4N3.2C24H21F4N3/c1-15(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;1-14(24-31-22-8-6-17(25(27,28)29)12-23(22)32-24)15-2-4-16(5-3-15)19-10-11-30-21-9-7-18(26)13-20(19)21;1-12(24-30-22-19(27)11-18(26)21(28)23(22)31-24)13-2-4-14(5-3-13)16-8-9-29-20-7-6-15(25)10-17(16)20;1-12(24-30-20-11-18(26)21(27)22(28)23(20)31-24)13-2-4-14(5-3-13)16-8-9-29-19-7-6-15(25)10-17(16)19/h7-17H,3-6H2,1-2H3,(H,29,30);6-16H,2-5H2,1H3,(H,31,32);2*6-14H,2-5H2,1H3,(H,30,31)/t15-,16?,17?;14-,15?,16?;2*12-,13?,14?/m1111/s1
InChIKeySPBDRKDEBUIBGU-HVRLUNAFSA-N
MW1727.87 g/mol
LogP26.95
Rot. Bonds13

About 6-fluoro-4-[4-[(1R)-1-(4,5,6-trifluoro-1H-benzimidazol-2-yl)ethyl]cyclohexyl]quinoline;6-fluoro-4-[4-[(1R)-1-(4,6,7-trifluoro-1H-benzimidazol-2-yl)ethyl]cyclohexyl]quinoline;6-fluoro-4-[4-[(1R)-1-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]ethyl]cyclohexyl]quinoline;methyl 2-[(1R)-1-[4-(6-fluoroquinolin-4-yl)cyclohexyl]ethyl]-3H-benzimidazole-5-carboxylate

6-fluoro-4-[4-[(1R)-1-(4,5,6-trifluoro-1H-benzimidazol-2-yl)ethyl]cyclohexyl]quinoline;6-fluoro-4-[4-[(1R)-1-(4,6,7-trifluoro-1H-benzimidazol-2-yl)ethyl]cyclohexyl]quinoline;6-fluoro-4-[4-[(1R)-1-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]ethyl]cyclohexyl]quinoline;methyl 2-[(1R)-1-[4-(6-fluoroquinolin-4-yl)cyclohexyl]ethyl]-3H-benzimidazole-5-carboxylate (PubChem CID 160897436) has the molecular formula C99H91F13N12O2 and a molecular weight of 1727.87 g/mol. Its IUPAC name is 6-fluoro-4-[4-[(1R)-1-(4,5,6-trifluoro-1H-benzimidazol-2-yl)ethyl]cyclohexyl]quinoline;6-fluoro-4-[4-[(1R)-1-(4,6,7-trifluoro-1H-benzimidazol-2-yl)ethyl]cyclohexyl]quinoline;6-fluoro-4-[4-[(1R)-1-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]ethyl]cyclohexyl]quinoline;methyl 2-[(1R)-1-[4-(6-fluoroquinolin-4-yl)cyclohexyl]ethyl]-3H-benzimidazole-5-carboxylate.

Molecular Properties

Compound Name6-fluoro-4-[4-[(1R)-1-(4,5,6-trifluoro-1H-benzimidazol-2-yl)ethyl]cyclohexyl]quinoline;6-fluoro-4-[4-[(1R)-1-(4,6,7-trifluoro-1H-benzimidazol-2-yl)ethyl]cyclohexyl]quinoline;6-fluoro-4-[4-[(1R)-1-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]ethyl]cyclohexyl]quinoline;methyl 2-[(1R)-1-[4-(6-fluoroquinolin-4-yl)cyclohexyl]ethyl]-3H-benzimidazole-5-carboxylate
PubChem CID160897436
Molecular FormulaC99H91F13N12O2
Molecular Weight1727.87 g/mol
Exact Mass1726.72
IUPAC Name6-fluoro-4-[4-[(1R)-1-(4,5,6-trifluoro-1H-benzimidazol-2-yl)ethyl]cyclohexyl]quinoline;6-fluoro-4-[4-[(1R)-1-(4,6,7-trifluoro-1H-benzimidazol-2-yl)ethyl]cyclohexyl]quinoline;6-fluoro-4-[4-[(1R)-1-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]ethyl]cyclohexyl]quinoline;methyl 2-[(1R)-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.C[C@@H](c1nc2c(F)c(F)c(F)cc2[nH]1)C1CCC(c2ccnc3ccc(F)cc23)CC1.C[C@@H](c1nc2c(F)cc(F)c(F)c2[nH]1)C1CCC(c2ccnc3ccc(F)cc23)CC1.C[C@@H](c1nc2ccc(C(F)(F)F)cc2[nH]1)C1CCC(c2ccnc3ccc(F)cc23)CC1
InChIInChI=1S/C26H26FN3O2.C25H23F4N3.2C24H21F4N3/c1-15(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;1-14(24-31-22-8-6-17(25(27,28)29)12-23(22)32-24)15-2-4-16(5-3-15)19-10-11-30-21-9-7-18(26)13-20(19)21;1-12(24-30-22-19(27)11-18(26)21(28)23(22)31-24)13-2-4-14(5-3-13)16-8-9-29-20-7-6-15(25)10-17(16)20;1-12(24-30-20-11-18(26)21(27)22(28)23(20)31-24)13-2-4-14(5-3-13)16-8-9-29-19-7-6-15(25)10-17(16)19/h7-17H,3-6H2,1-2H3,(H,29,30);6-16H,2-5H2,1H3,(H,31,32);2*6-14H,2-5H2,1H3,(H,30,31)/t15-,16?,17?;14-,15?,16?;2*12-,13?,14?/m1111/s1
InChIKeySPBDRKDEBUIBGU-HVRLUNAFSA-N
XLogP26.95
TPSA192.58 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds13
Heavy Atoms126
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001727.87
LogP ≤ 526.95
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

Analyze 6-fluoro-4-[4-[(1R)-1-(4,5,6-trifluoro-1H-benzimidazol-2-yl)ethyl]cyclohexyl]quinoline;6-fluoro-4-[4-[(1R)-1-(4,6,7-trifluoro-1H-benzimidazol-2-yl)ethyl]cyclohexyl]quinoline;6-fluoro-4-[4-[(1R)-1-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]ethyl]cyclohexyl]quinoline;methyl 2-[(1R)-1-[4-(6-fluoroquinolin-4-yl)cyclohexyl]ethyl]-3H-benzimidazole-5-carboxylate with MolForge

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Related Compounds

ethyl 4-[4-[[4-(6-fluoro-1H-benzimidazol-2-yl)piperidin-1-yl]methyl]phenyl]pyrrolo[1,2-a]quinoxaline-2-carboxylate
CID 46209516
ethyl 4-[4-[[4-(6-fluoro-1H-benzimidazol-2-yl)piperidin-1-yl]methyl]phenyl]-3-phenylpyrrolo[1,2-a]quinoxaline-2-carboxylate
CID 127033250
US11787802, Example 107
CID 169489673
methyl 1-[5-[3-[[2-[3-(dimethylamino)propyl]-3H-benzimidazole-5-carbonyl]amino]phenyl]-2-pyridinyl]-2-methylbenzimidazole-5-carboxylate
CID 137632770
methyl 2-methyl-1-[5-[3-[(2-methyl-3H-benzimidazole-5-carbonyl)amino]phenyl]-2-pyridinyl]benzimidazole-5-carboxylate
CID 137636725
US11472788, Example A13
CID 138633864
US11472788, Example A14
CID 138664418
Ethyl 1-[2-[4-(2-amino-4-ethoxycarbonylphenyl)piperazin-1-yl]ethyl]-2-[4-[5-(4-fluorophenyl)-3-pyridinyl]phenyl]benzimidazole-5-carboxylate
CID 102365740
methyl 2-[1-cyano-1-[4-(6-fluoroquinolin-4-yl)cyclohexyl]ethyl]-4-methyl-1H-benzimidazole-5-carboxylate
CID 138633837
methyl 7-fluoro-2-[(1R)-1-[4-(6-fluoroquinolin-4-yl)cyclohexyl]ethyl]-3H-benzimidazole-5-carboxylate
CID 138633844
methyl 2-[(1R)-1-[4-(6-fluoroquinolin-4-yl)cyclohexyl]ethyl]-4-methyl-1H-benzimidazole-5-carboxylate
CID 138633845
methyl 2-[(1R)-1-[4-(6-fluoroquinolin-4-yl)cyclohexyl]ethyl]-7-methyl-3H-benzimidazole-5-carboxylate
CID 138633846

Frequently Asked Questions

What is the IUPAC name of 6-fluoro-4-[4-[(1R)-1-(4,5,6-trifluoro-1H-benzimidazol-2-yl)ethyl]cyclohexyl]quinoline;6-fluoro-4-[4-[(1R)-1-(4,6,7-trifluoro-1H-benzimidazol-2-yl)ethyl]cyclohexyl]quinoline;6-fluoro-4-[4-[(1R)-1-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]ethyl]cyclohexyl]quinoline;methyl 2-[(1R)-1-[4-(6-fluoroquinolin-4-yl)cyclohexyl]ethyl]-3H-benzimidazole-5-carboxylate?
The IUPAC name of 6-fluoro-4-[4-[(1R)-1-(4,5,6-trifluoro-1H-benzimidazol-2-yl)ethyl]cyclohexyl]quinoline;6-fluoro-4-[4-[(1R)-1-(4,6,7-trifluoro-1H-benzimidazol-2-yl)ethyl]cyclohexyl]quinoline;6-fluoro-4-[4-[(1R)-1-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]ethyl]cyclohexyl]quinoline;methyl 2-[(1R)-1-[4-(6-fluoroquinolin-4-yl)cyclohexyl]ethyl]-3H-benzimidazole-5-carboxylate (CID 160897436) is 6-fluoro-4-[4-[(1R)-1-(4,5,6-trifluoro-1H-benzimidazol-2-yl)ethyl]cyclohexyl]quinoline;6-fluoro-4-[4-[(1R)-1-(4,6,7-trifluoro-1H-benzimidazol-2-yl)ethyl]cyclohexyl]quinoline;6-fluoro-4-[4-[(1R)-1-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]ethyl]cyclohexyl]quinoline;methyl 2-[(1R)-1-[4-(6-fluoroquinolin-4-yl)cyclohexyl]ethyl]-3H-benzimidazole-5-carboxylate.
What is the SMILES notation for 6-fluoro-4-[4-[(1R)-1-(4,5,6-trifluoro-1H-benzimidazol-2-yl)ethyl]cyclohexyl]quinoline;6-fluoro-4-[4-[(1R)-1-(4,6,7-trifluoro-1H-benzimidazol-2-yl)ethyl]cyclohexyl]quinoline;6-fluoro-4-[4-[(1R)-1-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]ethyl]cyclohexyl]quinoline;methyl 2-[(1R)-1-[4-(6-fluoroquinolin-4-yl)cyclohexyl]ethyl]-3H-benzimidazole-5-carboxylate?
The canonical SMILES for 6-fluoro-4-[4-[(1R)-1-(4,5,6-trifluoro-1H-benzimidazol-2-yl)ethyl]cyclohexyl]quinoline;6-fluoro-4-[4-[(1R)-1-(4,6,7-trifluoro-1H-benzimidazol-2-yl)ethyl]cyclohexyl]quinoline;6-fluoro-4-[4-[(1R)-1-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]ethyl]cyclohexyl]quinoline;methyl 2-[(1R)-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.C[C@@H](c1nc2c(F)c(F)c(F)cc2[nH]1)C1CCC(c2ccnc3ccc(F)cc23)CC1.C[C@@H](c1nc2c(F)cc(F)c(F)c2[nH]1)C1CCC(c2ccnc3ccc(F)cc23)CC1.C[C@@H](c1nc2ccc(C(F)(F)F)cc2[nH]1)C1CCC(c2ccnc3ccc(F)cc23)CC1.
What is the InChIKey of 6-fluoro-4-[4-[(1R)-1-(4,5,6-trifluoro-1H-benzimidazol-2-yl)ethyl]cyclohexyl]quinoline;6-fluoro-4-[4-[(1R)-1-(4,6,7-trifluoro-1H-benzimidazol-2-yl)ethyl]cyclohexyl]quinoline;6-fluoro-4-[4-[(1R)-1-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]ethyl]cyclohexyl]quinoline;methyl 2-[(1R)-1-[4-(6-fluoroquinolin-4-yl)cyclohexyl]ethyl]-3H-benzimidazole-5-carboxylate?
The InChIKey is SPBDRKDEBUIBGU-HVRLUNAFSA-N. The full InChI is InChI=1S/C26H26FN3O2.C25H23F4N3.2C24H21F4N3/c1-15(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;1-14(24-31-22-8-6-17(25(27,28)29)12-23(22)32-24)15-2-4-16(5-3-15)19-10-11-30-21-9-7-18(26)13-20(19)21;1-12(24-30-22-19(27)11-18(26)21(28)23(22)31-24)13-2-4-14(5-3-13)16-8-9-29-20-7-6-15(25)10-17(16)20;1-12(24-30-20-11-18(26)21(27)22(28)23(20)31-24)13-2-4-14(5-3-13)16-8-9-29-19-7-6-15(25)10-17(16)19/h7-17H,3-6H2,1-2H3,(H,29,30);6-16H,2-5H2,1H3,(H,31,32);2*6-14H,2-5H2,1H3,(H,30,31)/t15-,16?,17?;14-,15?,16?;2*12-,13?,14?/m1111/s1.
What are the key properties of 6-fluoro-4-[4-[(1R)-1-(4,5,6-trifluoro-1H-benzimidazol-2-yl)ethyl]cyclohexyl]quinoline;6-fluoro-4-[4-[(1R)-1-(4,6,7-trifluoro-1H-benzimidazol-2-yl)ethyl]cyclohexyl]quinoline;6-fluoro-4-[4-[(1R)-1-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]ethyl]cyclohexyl]quinoline;methyl 2-[(1R)-1-[4-(6-fluoroquinolin-4-yl)cyclohexyl]ethyl]-3H-benzimidazole-5-carboxylate?
6-fluoro-4-[4-[(1R)-1-(4,5,6-trifluoro-1H-benzimidazol-2-yl)ethyl]cyclohexyl]quinoline;6-fluoro-4-[4-[(1R)-1-(4,6,7-trifluoro-1H-benzimidazol-2-yl)ethyl]cyclohexyl]quinoline;6-fluoro-4-[4-[(1R)-1-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]ethyl]cyclohexyl]quinoline;methyl 2-[(1R)-1-[4-(6-fluoroquinolin-4-yl)cyclohexyl]ethyl]-3H-benzimidazole-5-carboxylate has a molecular weight of 1727.87 g/mol, XLogP of 26.95, 13 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 6-fluoro-4-[4-[(1R)-1-(4,5,6-trifluoro-1H-benzimidazol-2-yl)ethyl]cyclohexyl]quinoline;6-fluoro-4-[4-[(1R)-1-(4,6,7-trifluoro-1H-benzimidazol-2-yl)ethyl]cyclohexyl]quinoline;6-fluoro-4-[4-[(1R)-1-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]ethyl]cyclohexyl]quinoline;methyl 2-[(1R)-1-[4-(6-fluoroquinolin-4-yl)cyclohexyl]ethyl]-3H-benzimidazole-5-carboxylate is sourced from PubChem (CID 160897436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).