4-[4-[(R)-(6-chloro-1H-benzimidazol-2-yl)-cyclopropylmethyl]cyclohexyl]-6-fluoroquinoline;4-[4-[(R)-(5-chloro-6-fluoro-1H-benzimidazol-2-yl)-cyclopropylmethyl]cyclohexyl]-6-fluoroquinoline;4-[4-[(R)-cyclopropyl-(6-fluoro-1H-benzimidazol-2-yl)methyl]cyclohexyl]-6-fluoroquinoline;methyl 2-[(R)-cyclopropyl-[4-(6-fluoroquinolin-4-yl)cyclohexyl]methyl]-3H-benzimidazole-5-carboxylate

C106H102Cl2F6N12O2 — CID 157120879

IUPAC4-[4-[(R)-(6-chloro-1H-benzimidazol-2-yl)-cyclopropylmethyl]cyclohexyl]-6-fluoroquinoline;4-[4-[(R)-(5-chloro-6-fluoro-1H-benzimidazol-2-yl)-cyclopropylmethyl]cyclohexyl]-6-fluoroquinoline;4-[4-[(R)-cyclopropyl-(6-fluoro-1H-benzimidazol-2-yl)methyl]cyclohexyl]-6-fluoroquinoline;methyl 2-[(R)-cyclopropyl-[4-(6-fluoroquinolin-4-yl)cyclohexyl]methyl]-3H-benzimidazole-5-carboxylate
SMILESCOC(=O)c1ccc2nc([C@@H](C3CCC(c4ccnc5ccc(F)cc45)CC3)C3CC3)[nH]c2c1.Fc1ccc2nc([C@@H](C3CCC(c4ccnc5ccc(F)cc45)CC3)C3CC3)[nH]c2c1.Fc1ccc2nccc(C3CCC([C@H](c4nc5cc(Cl)c(F)cc5[nH]4)C4CC4)CC3)c2c1.Fc1ccc2nccc(C3CCC([C@H](c4nc5ccc(Cl)cc5[nH]4)C4CC4)CC3)c2c1
InChIInChI=1S/C28H28FN3O2.C26H24ClF2N3.C26H25ClFN3.C26H25F2N3/c1-34-28(33)19-8-10-24-25(14-19)32-27(31-24)26(18-6-7-18)17-4-2-16(3-5-17)21-12-13-30-23-11-9-20(29)15-22(21)23;27-20-12-23-24(13-21(20)29)32-26(31-23)25(16-5-6-16)15-3-1-14(2-4-15)18-9-10-30-22-8-7-17(28)11-19(18)22;27-18-7-9-23-24(13-18)31-26(30-23)25(17-5-6-17)16-3-1-15(2-4-16)20-11-12-29-22-10-8-19(28)14-21(20)22;27-18-7-9-22-21(13-18)20(11-12-29-22)15-1-3-16(4-2-15)25(17-5-6-17)26-30-23-10-8-19(28)14-24(23)31-26/h8-18,26H,2-7H2,1H3,(H,31,32);7-16,25H,1-6H2,(H,31,32);2*7-17,25H,1-6H2,(H,30,31)/t16?,17?,26-;14?,15?,25-;2*15?,16?,25-/m0000/s1
InChIKeyAHYNFPKCAKFKAD-RCJQVYIUSA-N
MW1760.96 g/mol
LogP28.24
Rot. Bonds17

About 4-[4-[(R)-(6-chloro-1H-benzimidazol-2-yl)-cyclopropylmethyl]cyclohexyl]-6-fluoroquinoline;4-[4-[(R)-(5-chloro-6-fluoro-1H-benzimidazol-2-yl)-cyclopropylmethyl]cyclohexyl]-6-fluoroquinoline;4-[4-[(R)-cyclopropyl-(6-fluoro-1H-benzimidazol-2-yl)methyl]cyclohexyl]-6-fluoroquinoline;methyl 2-[(R)-cyclopropyl-[4-(6-fluoroquinolin-4-yl)cyclohexyl]methyl]-3H-benzimidazole-5-carboxylate

4-[4-[(R)-(6-chloro-1H-benzimidazol-2-yl)-cyclopropylmethyl]cyclohexyl]-6-fluoroquinoline;4-[4-[(R)-(5-chloro-6-fluoro-1H-benzimidazol-2-yl)-cyclopropylmethyl]cyclohexyl]-6-fluoroquinoline;4-[4-[(R)-cyclopropyl-(6-fluoro-1H-benzimidazol-2-yl)methyl]cyclohexyl]-6-fluoroquinoline;methyl 2-[(R)-cyclopropyl-[4-(6-fluoroquinolin-4-yl)cyclohexyl]methyl]-3H-benzimidazole-5-carboxylate (PubChem CID 157120879) has the molecular formula C106H102Cl2F6N12O2 and a molecular weight of 1760.96 g/mol. Its IUPAC name is 4-[4-[(R)-(6-chloro-1H-benzimidazol-2-yl)-cyclopropylmethyl]cyclohexyl]-6-fluoroquinoline;4-[4-[(R)-(5-chloro-6-fluoro-1H-benzimidazol-2-yl)-cyclopropylmethyl]cyclohexyl]-6-fluoroquinoline;4-[4-[(R)-cyclopropyl-(6-fluoro-1H-benzimidazol-2-yl)methyl]cyclohexyl]-6-fluoroquinoline;methyl 2-[(R)-cyclopropyl-[4-(6-fluoroquinolin-4-yl)cyclohexyl]methyl]-3H-benzimidazole-5-carboxylate.

Molecular Properties

Compound Name4-[4-[(R)-(6-chloro-1H-benzimidazol-2-yl)-cyclopropylmethyl]cyclohexyl]-6-fluoroquinoline;4-[4-[(R)-(5-chloro-6-fluoro-1H-benzimidazol-2-yl)-cyclopropylmethyl]cyclohexyl]-6-fluoroquinoline;4-[4-[(R)-cyclopropyl-(6-fluoro-1H-benzimidazol-2-yl)methyl]cyclohexyl]-6-fluoroquinoline;methyl 2-[(R)-cyclopropyl-[4-(6-fluoroquinolin-4-yl)cyclohexyl]methyl]-3H-benzimidazole-5-carboxylate
PubChem CID157120879
Molecular FormulaC106H102Cl2F6N12O2
Molecular Weight1760.96 g/mol
Exact Mass1758.75
IUPAC Name4-[4-[(R)-(6-chloro-1H-benzimidazol-2-yl)-cyclopropylmethyl]cyclohexyl]-6-fluoroquinoline;4-[4-[(R)-(5-chloro-6-fluoro-1H-benzimidazol-2-yl)-cyclopropylmethyl]cyclohexyl]-6-fluoroquinoline;4-[4-[(R)-cyclopropyl-(6-fluoro-1H-benzimidazol-2-yl)methyl]cyclohexyl]-6-fluoroquinoline;methyl 2-[(R)-cyclopropyl-[4-(6-fluoroquinolin-4-yl)cyclohexyl]methyl]-3H-benzimidazole-5-carboxylate
SMILESCOC(=O)c1ccc2nc([C@@H](C3CCC(c4ccnc5ccc(F)cc45)CC3)C3CC3)[nH]c2c1.Fc1ccc2nc([C@@H](C3CCC(c4ccnc5ccc(F)cc45)CC3)C3CC3)[nH]c2c1.Fc1ccc2nccc(C3CCC([C@H](c4nc5cc(Cl)c(F)cc5[nH]4)C4CC4)CC3)c2c1.Fc1ccc2nccc(C3CCC([C@H](c4nc5ccc(Cl)cc5[nH]4)C4CC4)CC3)c2c1
InChIInChI=1S/C28H28FN3O2.C26H24ClF2N3.C26H25ClFN3.C26H25F2N3/c1-34-28(33)19-8-10-24-25(14-19)32-27(31-24)26(18-6-7-18)17-4-2-16(3-5-17)21-12-13-30-23-11-9-20(29)15-22(21)23;27-20-12-23-24(13-21(20)29)32-26(31-23)25(16-5-6-16)15-3-1-14(2-4-15)18-9-10-30-22-8-7-17(28)11-19(18)22;27-18-7-9-23-24(13-18)31-26(30-23)25(17-5-6-17)16-3-1-15(2-4-16)20-11-12-29-22-10-8-19(28)14-21(20)22;27-18-7-9-22-21(13-18)20(11-12-29-22)15-1-3-16(4-2-15)25(17-5-6-17)26-30-23-10-8-19(28)14-24(23)31-26/h8-18,26H,2-7H2,1H3,(H,31,32);7-16,25H,1-6H2,(H,31,32);2*7-17,25H,1-6H2,(H,30,31)/t16?,17?,26-;14?,15?,25-;2*15?,16?,25-/m0000/s1
InChIKeyAHYNFPKCAKFKAD-RCJQVYIUSA-N
XLogP28.24
TPSA192.58 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds17
Heavy Atoms128
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001760.96
LogP ≤ 528.24
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Analyze 4-[4-[(R)-(6-chloro-1H-benzimidazol-2-yl)-cyclopropylmethyl]cyclohexyl]-6-fluoroquinoline;4-[4-[(R)-(5-chloro-6-fluoro-1H-benzimidazol-2-yl)-cyclopropylmethyl]cyclohexyl]-6-fluoroquinoline;4-[4-[(R)-cyclopropyl-(6-fluoro-1H-benzimidazol-2-yl)methyl]cyclohexyl]-6-fluoroquinoline;methyl 2-[(R)-cyclopropyl-[4-(6-fluoroquinolin-4-yl)cyclohexyl]methyl]-3H-benzimidazole-5-carboxylate with MolForge

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Related Compounds

ethyl 7-chloro-2-[(1R)-1-[4-(6-fluoroquinolin-4-yl)cyclohexyl]ethyl]-3H-benzimidazole-5-carboxylate
CID 138633847
ethyl 7-chloro-2-[1-[4-(6-fluoroquinolin-4-yl)cyclohexyl]ethyl]-3H-benzimidazole-5-carboxylate
CID 138664309
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
ethyl 4,6-difluoro-2-[(1R)-1-[4-(6-fluoroquinolin-4-yl)cyclohexyl]ethyl]-1H-benzimidazole-5-carboxylate;ethyl 4-fluoro-2-[(1R)-1-[4-(6-fluoroquinolin-4-yl)cyclohexyl]ethyl]-1H-benzimidazole-5-carboxylate;ethyl 2-[(1R)-1-[4-(6-fluoroquinolin-4-yl)cyclohexyl]ethyl]-4-methyl-1H-benzimidazole-5-carboxylate
CID 157382345
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
4-[4-[(1R)-1-(5-chloro-6-fluoro-1H-benzimidazol-2-yl)ethyl]piperazin-1-yl]-6-fluoroquinoline;4-[4-[(1R)-1-(5,6-dichloro-1H-benzimidazol-2-yl)ethyl]piperazin-1-yl]-6-fluoroquinoline;2-[(1R)-1-[4-(6-fluoroquinolin-4-yl)piperazin-1-yl]ethyl]-3H-benzimidazole-5-carboxamide;methyl 2-[(1R)-1-[4-(6-fluoroquinolin-4-yl)piperazin-1-yl]ethyl]-3H-benzimidazole-5-carboxylate
CID 157428821
acetic acid;2-[4-(6-fluoroquinolin-4-yl)cyclohexyl]propanoic acid;methyl 3-amino-4-[2-[4-(6-fluoroquinolin-4-yl)cyclohexyl]propanoylamino]benzoate;methyl 3,4-diaminobenzoate;methyl 2-[1-[4-(6-fluoroquinolin-4-yl)cyclohexyl]ethyl]-3H-benzimidazole-5-carboxylate
CID 157746702
2-[(1S)-1-[4-(6-fluoroquinolin-4-yl)cyclohexyl]ethyl]-3H-benzo[e]benzimidazole;2-[(1R)-1-[4-(6-fluoroquinolin-4-yl)cyclohexyl]ethyl]-3H-benzo[e]benzimidazole;methyl 2-[(1S)-1-[4-(6-fluoroquinolin-5-yl)cyclohexyl]ethyl]-1H-benzimidazole-4-carboxylate
CID 157853227
4-[5-[(2R)-1-(5-chloro-6-fluoro-1H-benzimidazol-2-yl)propan-2-yl]-2-bicyclo[2.2.1]heptanyl]-6-fluoroquinoline;6-fluoro-4-[5-[(2R)-1-(6-fluoro-1H-benzimidazol-2-yl)propan-2-yl]-2-bicyclo[2.2.1]heptanyl]quinoline;methyl 2-[(2R)-2-[5-(6-fluoroquinolin-4-yl)-2-bicyclo[2.2.1]heptanyl]propyl]-3H-benzimidazole-5-carboxylate
CID 157870782
4-[4-[(1R)-1-(4-chloro-5,6-difluoro-1H-benzimidazol-2-yl)ethyl]cyclohexyl]-6-fluoroquinoline;4-[4-[(1R)-1-(4-chloro-6,7-difluoro-1H-benzimidazol-2-yl)ethyl]cyclohexyl]-6-fluoroquinoline;4-[4-[(1R)-1-(7-chloro-4,6-difluoro-1H-benzimidazol-2-yl)ethyl]cyclohexyl]-6-fluoroquinoline;N-cyclopropyl-2-[(1R)-1-[4-(6-fluoroquinolin-4-yl)piperidin-1-yl]ethyl]-3H-benzimidazole-5-carboxamide
CID 157946374
N-tert-butyl-2-[(1R)-1-[4-(6-fluoroquinolin-4-yl)cyclohexyl]ethyl]-3H-benzimidazole-5-carboxamide;2-[2-[(1R)-1-[4-(6-fluoroquinolin-4-yl)cyclohexyl]ethyl]-3H-benzimidazol-5-yl]-4,5-dihydro-1,3-oxazole;2-[(1R)-1-[4-(6-fluoroquinolin-4-yl)cyclohexyl]ethyl]-N-methoxy-N-methyl-3H-benzimidazole-5-carboxamide
CID 158451283
ethyl 2-[(1R)-1-[4-(6-fluoroquinolin-4-yl)cyclohexyl]ethyl]-6-methyl-1H-benzimidazole-5-carboxylate;ethyl 2-[(1S)-1-[4-(6-fluoroquinolin-4-yl)cyclohexyl]ethyl]-6-methyl-1H-benzimidazole-5-carboxylate
CID 158615599

Frequently Asked Questions

What is the IUPAC name of 4-[4-[(R)-(6-chloro-1H-benzimidazol-2-yl)-cyclopropylmethyl]cyclohexyl]-6-fluoroquinoline;4-[4-[(R)-(5-chloro-6-fluoro-1H-benzimidazol-2-yl)-cyclopropylmethyl]cyclohexyl]-6-fluoroquinoline;4-[4-[(R)-cyclopropyl-(6-fluoro-1H-benzimidazol-2-yl)methyl]cyclohexyl]-6-fluoroquinoline;methyl 2-[(R)-cyclopropyl-[4-(6-fluoroquinolin-4-yl)cyclohexyl]methyl]-3H-benzimidazole-5-carboxylate?
The IUPAC name of 4-[4-[(R)-(6-chloro-1H-benzimidazol-2-yl)-cyclopropylmethyl]cyclohexyl]-6-fluoroquinoline;4-[4-[(R)-(5-chloro-6-fluoro-1H-benzimidazol-2-yl)-cyclopropylmethyl]cyclohexyl]-6-fluoroquinoline;4-[4-[(R)-cyclopropyl-(6-fluoro-1H-benzimidazol-2-yl)methyl]cyclohexyl]-6-fluoroquinoline;methyl 2-[(R)-cyclopropyl-[4-(6-fluoroquinolin-4-yl)cyclohexyl]methyl]-3H-benzimidazole-5-carboxylate (CID 157120879) is 4-[4-[(R)-(6-chloro-1H-benzimidazol-2-yl)-cyclopropylmethyl]cyclohexyl]-6-fluoroquinoline;4-[4-[(R)-(5-chloro-6-fluoro-1H-benzimidazol-2-yl)-cyclopropylmethyl]cyclohexyl]-6-fluoroquinoline;4-[4-[(R)-cyclopropyl-(6-fluoro-1H-benzimidazol-2-yl)methyl]cyclohexyl]-6-fluoroquinoline;methyl 2-[(R)-cyclopropyl-[4-(6-fluoroquinolin-4-yl)cyclohexyl]methyl]-3H-benzimidazole-5-carboxylate.
What is the SMILES notation for 4-[4-[(R)-(6-chloro-1H-benzimidazol-2-yl)-cyclopropylmethyl]cyclohexyl]-6-fluoroquinoline;4-[4-[(R)-(5-chloro-6-fluoro-1H-benzimidazol-2-yl)-cyclopropylmethyl]cyclohexyl]-6-fluoroquinoline;4-[4-[(R)-cyclopropyl-(6-fluoro-1H-benzimidazol-2-yl)methyl]cyclohexyl]-6-fluoroquinoline;methyl 2-[(R)-cyclopropyl-[4-(6-fluoroquinolin-4-yl)cyclohexyl]methyl]-3H-benzimidazole-5-carboxylate?
The canonical SMILES for 4-[4-[(R)-(6-chloro-1H-benzimidazol-2-yl)-cyclopropylmethyl]cyclohexyl]-6-fluoroquinoline;4-[4-[(R)-(5-chloro-6-fluoro-1H-benzimidazol-2-yl)-cyclopropylmethyl]cyclohexyl]-6-fluoroquinoline;4-[4-[(R)-cyclopropyl-(6-fluoro-1H-benzimidazol-2-yl)methyl]cyclohexyl]-6-fluoroquinoline;methyl 2-[(R)-cyclopropyl-[4-(6-fluoroquinolin-4-yl)cyclohexyl]methyl]-3H-benzimidazole-5-carboxylate is COC(=O)c1ccc2nc([C@@H](C3CCC(c4ccnc5ccc(F)cc45)CC3)C3CC3)[nH]c2c1.Fc1ccc2nc([C@@H](C3CCC(c4ccnc5ccc(F)cc45)CC3)C3CC3)[nH]c2c1.Fc1ccc2nccc(C3CCC([C@H](c4nc5cc(Cl)c(F)cc5[nH]4)C4CC4)CC3)c2c1.Fc1ccc2nccc(C3CCC([C@H](c4nc5ccc(Cl)cc5[nH]4)C4CC4)CC3)c2c1.
What is the InChIKey of 4-[4-[(R)-(6-chloro-1H-benzimidazol-2-yl)-cyclopropylmethyl]cyclohexyl]-6-fluoroquinoline;4-[4-[(R)-(5-chloro-6-fluoro-1H-benzimidazol-2-yl)-cyclopropylmethyl]cyclohexyl]-6-fluoroquinoline;4-[4-[(R)-cyclopropyl-(6-fluoro-1H-benzimidazol-2-yl)methyl]cyclohexyl]-6-fluoroquinoline;methyl 2-[(R)-cyclopropyl-[4-(6-fluoroquinolin-4-yl)cyclohexyl]methyl]-3H-benzimidazole-5-carboxylate?
The InChIKey is AHYNFPKCAKFKAD-RCJQVYIUSA-N. The full InChI is InChI=1S/C28H28FN3O2.C26H24ClF2N3.C26H25ClFN3.C26H25F2N3/c1-34-28(33)19-8-10-24-25(14-19)32-27(31-24)26(18-6-7-18)17-4-2-16(3-5-17)21-12-13-30-23-11-9-20(29)15-22(21)23;27-20-12-23-24(13-21(20)29)32-26(31-23)25(16-5-6-16)15-3-1-14(2-4-15)18-9-10-30-22-8-7-17(28)11-19(18)22;27-18-7-9-23-24(13-18)31-26(30-23)25(17-5-6-17)16-3-1-15(2-4-16)20-11-12-29-22-10-8-19(28)14-21(20)22;27-18-7-9-22-21(13-18)20(11-12-29-22)15-1-3-16(4-2-15)25(17-5-6-17)26-30-23-10-8-19(28)14-24(23)31-26/h8-18,26H,2-7H2,1H3,(H,31,32);7-16,25H,1-6H2,(H,31,32);2*7-17,25H,1-6H2,(H,30,31)/t16?,17?,26-;14?,15?,25-;2*15?,16?,25-/m0000/s1.
What are the key properties of 4-[4-[(R)-(6-chloro-1H-benzimidazol-2-yl)-cyclopropylmethyl]cyclohexyl]-6-fluoroquinoline;4-[4-[(R)-(5-chloro-6-fluoro-1H-benzimidazol-2-yl)-cyclopropylmethyl]cyclohexyl]-6-fluoroquinoline;4-[4-[(R)-cyclopropyl-(6-fluoro-1H-benzimidazol-2-yl)methyl]cyclohexyl]-6-fluoroquinoline;methyl 2-[(R)-cyclopropyl-[4-(6-fluoroquinolin-4-yl)cyclohexyl]methyl]-3H-benzimidazole-5-carboxylate?
4-[4-[(R)-(6-chloro-1H-benzimidazol-2-yl)-cyclopropylmethyl]cyclohexyl]-6-fluoroquinoline;4-[4-[(R)-(5-chloro-6-fluoro-1H-benzimidazol-2-yl)-cyclopropylmethyl]cyclohexyl]-6-fluoroquinoline;4-[4-[(R)-cyclopropyl-(6-fluoro-1H-benzimidazol-2-yl)methyl]cyclohexyl]-6-fluoroquinoline;methyl 2-[(R)-cyclopropyl-[4-(6-fluoroquinolin-4-yl)cyclohexyl]methyl]-3H-benzimidazole-5-carboxylate has a molecular weight of 1760.96 g/mol, XLogP of 28.24, 17 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[(R)-(6-chloro-1H-benzimidazol-2-yl)-cyclopropylmethyl]cyclohexyl]-6-fluoroquinoline;4-[4-[(R)-(5-chloro-6-fluoro-1H-benzimidazol-2-yl)-cyclopropylmethyl]cyclohexyl]-6-fluoroquinoline;4-[4-[(R)-cyclopropyl-(6-fluoro-1H-benzimidazol-2-yl)methyl]cyclohexyl]-6-fluoroquinoline;methyl 2-[(R)-cyclopropyl-[4-(6-fluoroquinolin-4-yl)cyclohexyl]methyl]-3H-benzimidazole-5-carboxylate is sourced from PubChem (CID 157120879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).