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

C108H110F6N12O8 — CID 159184630

IUPACethyl 2-[(1S)-1-[4-(6-fluoroquinolin-5-yl)cyclohexyl]ethyl]-6-methyl-1H-benzimidazole-5-carboxylate;ethyl 2-[(1R)-1-[4-(6-fluoroquinolin-5-yl)cyclohexyl]ethyl]-6-methyl-1H-benzimidazole-5-carboxylate;methyl 5-fluoro-2-[(1S)-1-[4-(6-fluoroquinolin-5-yl)cyclohexyl]ethyl]-1H-benzimidazole-4-carboxylate;methyl 5-fluoro-2-[(1R)-1-[4-(6-fluoroquinolin-5-yl)cyclohexyl]ethyl]-1H-benzimidazole-4-carboxylate
SMILESCCOC(=O)c1cc2nc([C@@H](C)C3CCC(c4c(F)ccc5ncccc45)CC3)[nH]c2cc1C.CCOC(=O)c1cc2nc([C@H](C)C3CCC(c4c(F)ccc5ncccc45)CC3)[nH]c2cc1C.COC(=O)c1c(F)ccc2[nH]c([C@@H](C)C3CCC(c4c(F)ccc5ncccc45)CC3)nc12.COC(=O)c1c(F)ccc2[nH]c([C@H](C)C3CCC(c4c(F)ccc5ncccc45)CC3)nc12
InChIInChI=1S/2C28H30FN3O2.2C26H25F2N3O2/c2*1-4-34-28(33)21-15-25-24(14-16(21)2)31-27(32-25)17(3)18-7-9-19(10-8-18)26-20-6-5-13-30-23(20)12-11-22(26)29;2*1-14(25-30-21-12-10-19(28)23(24(21)31-25)26(32)33-2)15-5-7-16(8-6-15)22-17-4-3-13-29-20(17)11-9-18(22)27/h2*5-6,11-15,17-19H,4,7-10H2,1-3H3,(H,31,32);2*3-4,9-16H,5-8H2,1-2H3,(H,30,31)/t2*17-,18?,19?;2*14-,15?,16?/m1010/s1
InChIKeyKNIDZBKNUWZIEW-PSWPKLOVSA-N
MW1818.13 g/mol
LogP26.13
Rot. Bonds18

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

ethyl 2-[(1S)-1-[4-(6-fluoroquinolin-5-yl)cyclohexyl]ethyl]-6-methyl-1H-benzimidazole-5-carboxylate;ethyl 2-[(1R)-1-[4-(6-fluoroquinolin-5-yl)cyclohexyl]ethyl]-6-methyl-1H-benzimidazole-5-carboxylate;methyl 5-fluoro-2-[(1S)-1-[4-(6-fluoroquinolin-5-yl)cyclohexyl]ethyl]-1H-benzimidazole-4-carboxylate;methyl 5-fluoro-2-[(1R)-1-[4-(6-fluoroquinolin-5-yl)cyclohexyl]ethyl]-1H-benzimidazole-4-carboxylate (PubChem CID 159184630) has the molecular formula C108H110F6N12O8 and a molecular weight of 1818.13 g/mol. Its IUPAC name is ethyl 2-[(1S)-1-[4-(6-fluoroquinolin-5-yl)cyclohexyl]ethyl]-6-methyl-1H-benzimidazole-5-carboxylate;ethyl 2-[(1R)-1-[4-(6-fluoroquinolin-5-yl)cyclohexyl]ethyl]-6-methyl-1H-benzimidazole-5-carboxylate;methyl 5-fluoro-2-[(1S)-1-[4-(6-fluoroquinolin-5-yl)cyclohexyl]ethyl]-1H-benzimidazole-4-carboxylate;methyl 5-fluoro-2-[(1R)-1-[4-(6-fluoroquinolin-5-yl)cyclohexyl]ethyl]-1H-benzimidazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 2-[(1S)-1-[4-(6-fluoroquinolin-5-yl)cyclohexyl]ethyl]-6-methyl-1H-benzimidazole-5-carboxylate;ethyl 2-[(1R)-1-[4-(6-fluoroquinolin-5-yl)cyclohexyl]ethyl]-6-methyl-1H-benzimidazole-5-carboxylate;methyl 5-fluoro-2-[(1S)-1-[4-(6-fluoroquinolin-5-yl)cyclohexyl]ethyl]-1H-benzimidazole-4-carboxylate;methyl 5-fluoro-2-[(1R)-1-[4-(6-fluoroquinolin-5-yl)cyclohexyl]ethyl]-1H-benzimidazole-4-carboxylate
PubChem CID159184630
Molecular FormulaC108H110F6N12O8
Molecular Weight1818.13 g/mol
Exact Mass1816.85
IUPAC Nameethyl 2-[(1S)-1-[4-(6-fluoroquinolin-5-yl)cyclohexyl]ethyl]-6-methyl-1H-benzimidazole-5-carboxylate;ethyl 2-[(1R)-1-[4-(6-fluoroquinolin-5-yl)cyclohexyl]ethyl]-6-methyl-1H-benzimidazole-5-carboxylate;methyl 5-fluoro-2-[(1S)-1-[4-(6-fluoroquinolin-5-yl)cyclohexyl]ethyl]-1H-benzimidazole-4-carboxylate;methyl 5-fluoro-2-[(1R)-1-[4-(6-fluoroquinolin-5-yl)cyclohexyl]ethyl]-1H-benzimidazole-4-carboxylate
SMILESCCOC(=O)c1cc2nc([C@@H](C)C3CCC(c4c(F)ccc5ncccc45)CC3)[nH]c2cc1C.CCOC(=O)c1cc2nc([C@H](C)C3CCC(c4c(F)ccc5ncccc45)CC3)[nH]c2cc1C.COC(=O)c1c(F)ccc2[nH]c([C@@H](C)C3CCC(c4c(F)ccc5ncccc45)CC3)nc12.COC(=O)c1c(F)ccc2[nH]c([C@H](C)C3CCC(c4c(F)ccc5ncccc45)CC3)nc12
InChIInChI=1S/2C28H30FN3O2.2C26H25F2N3O2/c2*1-4-34-28(33)21-15-25-24(14-16(21)2)31-27(32-25)17(3)18-7-9-19(10-8-18)26-20-6-5-13-30-23(20)12-11-22(26)29;2*1-14(25-30-21-12-10-19(28)23(24(21)31-25)26(32)33-2)15-5-7-16(8-6-15)22-17-4-3-13-29-20(17)11-9-18(22)27/h2*5-6,11-15,17-19H,4,7-10H2,1-3H3,(H,31,32);2*3-4,9-16H,5-8H2,1-2H3,(H,30,31)/t2*17-,18?,19?;2*14-,15?,16?/m1010/s1
InChIKeyKNIDZBKNUWZIEW-PSWPKLOVSA-N
XLogP26.13
TPSA271.48 Ų
H-Bond Donors4
H-Bond Acceptors16
Rotatable Bonds18
Heavy Atoms134
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001818.13
LogP ≤ 526.13
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

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

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Launch Full Analysis

Related Compounds

methyl 5-fluoro-2-[(1S)-1-[4-(6-fluoroquinolin-4-yl)cyclohexyl]ethyl]-1H-benzimidazole-4-carboxylate
CID 138664304
methyl 6,7-difluoro-2-[1-[4-(6-fluoroquinolin-4-yl)cyclohexyl]ethyl]-3H-benzimidazole-5-carboxylate
CID 138664546
methyl 2-[1-[4-(6-fluoroquinolin-4-yl)cyclohexyl]ethyl]-3H-imidazo[4,5-c]pyridine-6-carboxylate
CID 155322794
methyl 2-[(1R)-1-[4-(6-fluoroquinolin-4-yl)cyclohexyl]ethyl]-3H-imidazo[4,5-c]pyridine-6-carboxylate
CID 155318972
tert-butyl 2-[1-[4-(6-fluoroquinolin-4-yl)cyclohexyl]ethyl]-3H-benzimidazole-5-carboxylate
CID 138664306
4-[4-[(1S)-1-(5,6-difluoro-1H-benzimidazol-2-yl)ethyl]cyclohexyl]-6-fluoroquinoline
CID 138664417
ethyl 7-fluoroquinoline-8-carboxylate
CID 71721095
2-[(1R)-1-[4-(6-fluoroquinolin-4-yl)cyclohexyl]ethyl]-N-[(1-hydroxycyclobutyl)methyl]-3H-benzimidazole-5-carboxamide
CID 155322789
4-[4-[1-(1H-benzimidazol-2-yl)ethyl]cyclohexyl]quinoline
CID 142602713
ethyl 3-(4,5-difluoro-1H-benzimidazol-2-yl)-2-(quinoline-6-carbonylamino)propanoate
CID 143212423
2-[(1S)-1-[4-(6-fluoroquinolin-4-yl)cyclohexyl]ethyl]-N-methyl-3H-imidazo[4,5-c]pyridine-6-carboxamide
CID 155322797
methyl 2-[(4-cyclopropyl-3,5-dimethoxy-2-pyridinyl)methylsulfanyl]-6-methyl-1H-benzimidazole-5-carboxylate
CID 67835584

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(1S)-1-[4-(6-fluoroquinolin-5-yl)cyclohexyl]ethyl]-6-methyl-1H-benzimidazole-5-carboxylate;ethyl 2-[(1R)-1-[4-(6-fluoroquinolin-5-yl)cyclohexyl]ethyl]-6-methyl-1H-benzimidazole-5-carboxylate;methyl 5-fluoro-2-[(1S)-1-[4-(6-fluoroquinolin-5-yl)cyclohexyl]ethyl]-1H-benzimidazole-4-carboxylate;methyl 5-fluoro-2-[(1R)-1-[4-(6-fluoroquinolin-5-yl)cyclohexyl]ethyl]-1H-benzimidazole-4-carboxylate?
The IUPAC name of ethyl 2-[(1S)-1-[4-(6-fluoroquinolin-5-yl)cyclohexyl]ethyl]-6-methyl-1H-benzimidazole-5-carboxylate;ethyl 2-[(1R)-1-[4-(6-fluoroquinolin-5-yl)cyclohexyl]ethyl]-6-methyl-1H-benzimidazole-5-carboxylate;methyl 5-fluoro-2-[(1S)-1-[4-(6-fluoroquinolin-5-yl)cyclohexyl]ethyl]-1H-benzimidazole-4-carboxylate;methyl 5-fluoro-2-[(1R)-1-[4-(6-fluoroquinolin-5-yl)cyclohexyl]ethyl]-1H-benzimidazole-4-carboxylate (CID 159184630) is ethyl 2-[(1S)-1-[4-(6-fluoroquinolin-5-yl)cyclohexyl]ethyl]-6-methyl-1H-benzimidazole-5-carboxylate;ethyl 2-[(1R)-1-[4-(6-fluoroquinolin-5-yl)cyclohexyl]ethyl]-6-methyl-1H-benzimidazole-5-carboxylate;methyl 5-fluoro-2-[(1S)-1-[4-(6-fluoroquinolin-5-yl)cyclohexyl]ethyl]-1H-benzimidazole-4-carboxylate;methyl 5-fluoro-2-[(1R)-1-[4-(6-fluoroquinolin-5-yl)cyclohexyl]ethyl]-1H-benzimidazole-4-carboxylate.
What is the SMILES notation for ethyl 2-[(1S)-1-[4-(6-fluoroquinolin-5-yl)cyclohexyl]ethyl]-6-methyl-1H-benzimidazole-5-carboxylate;ethyl 2-[(1R)-1-[4-(6-fluoroquinolin-5-yl)cyclohexyl]ethyl]-6-methyl-1H-benzimidazole-5-carboxylate;methyl 5-fluoro-2-[(1S)-1-[4-(6-fluoroquinolin-5-yl)cyclohexyl]ethyl]-1H-benzimidazole-4-carboxylate;methyl 5-fluoro-2-[(1R)-1-[4-(6-fluoroquinolin-5-yl)cyclohexyl]ethyl]-1H-benzimidazole-4-carboxylate?
The canonical SMILES for ethyl 2-[(1S)-1-[4-(6-fluoroquinolin-5-yl)cyclohexyl]ethyl]-6-methyl-1H-benzimidazole-5-carboxylate;ethyl 2-[(1R)-1-[4-(6-fluoroquinolin-5-yl)cyclohexyl]ethyl]-6-methyl-1H-benzimidazole-5-carboxylate;methyl 5-fluoro-2-[(1S)-1-[4-(6-fluoroquinolin-5-yl)cyclohexyl]ethyl]-1H-benzimidazole-4-carboxylate;methyl 5-fluoro-2-[(1R)-1-[4-(6-fluoroquinolin-5-yl)cyclohexyl]ethyl]-1H-benzimidazole-4-carboxylate is CCOC(=O)c1cc2nc([C@@H](C)C3CCC(c4c(F)ccc5ncccc45)CC3)[nH]c2cc1C.CCOC(=O)c1cc2nc([C@H](C)C3CCC(c4c(F)ccc5ncccc45)CC3)[nH]c2cc1C.COC(=O)c1c(F)ccc2[nH]c([C@@H](C)C3CCC(c4c(F)ccc5ncccc45)CC3)nc12.COC(=O)c1c(F)ccc2[nH]c([C@H](C)C3CCC(c4c(F)ccc5ncccc45)CC3)nc12.
What is the InChIKey of ethyl 2-[(1S)-1-[4-(6-fluoroquinolin-5-yl)cyclohexyl]ethyl]-6-methyl-1H-benzimidazole-5-carboxylate;ethyl 2-[(1R)-1-[4-(6-fluoroquinolin-5-yl)cyclohexyl]ethyl]-6-methyl-1H-benzimidazole-5-carboxylate;methyl 5-fluoro-2-[(1S)-1-[4-(6-fluoroquinolin-5-yl)cyclohexyl]ethyl]-1H-benzimidazole-4-carboxylate;methyl 5-fluoro-2-[(1R)-1-[4-(6-fluoroquinolin-5-yl)cyclohexyl]ethyl]-1H-benzimidazole-4-carboxylate?
The InChIKey is KNIDZBKNUWZIEW-PSWPKLOVSA-N. The full InChI is InChI=1S/2C28H30FN3O2.2C26H25F2N3O2/c2*1-4-34-28(33)21-15-25-24(14-16(21)2)31-27(32-25)17(3)18-7-9-19(10-8-18)26-20-6-5-13-30-23(20)12-11-22(26)29;2*1-14(25-30-21-12-10-19(28)23(24(21)31-25)26(32)33-2)15-5-7-16(8-6-15)22-17-4-3-13-29-20(17)11-9-18(22)27/h2*5-6,11-15,17-19H,4,7-10H2,1-3H3,(H,31,32);2*3-4,9-16H,5-8H2,1-2H3,(H,30,31)/t2*17-,18?,19?;2*14-,15?,16?/m1010/s1.
What are the key properties of ethyl 2-[(1S)-1-[4-(6-fluoroquinolin-5-yl)cyclohexyl]ethyl]-6-methyl-1H-benzimidazole-5-carboxylate;ethyl 2-[(1R)-1-[4-(6-fluoroquinolin-5-yl)cyclohexyl]ethyl]-6-methyl-1H-benzimidazole-5-carboxylate;methyl 5-fluoro-2-[(1S)-1-[4-(6-fluoroquinolin-5-yl)cyclohexyl]ethyl]-1H-benzimidazole-4-carboxylate;methyl 5-fluoro-2-[(1R)-1-[4-(6-fluoroquinolin-5-yl)cyclohexyl]ethyl]-1H-benzimidazole-4-carboxylate?
ethyl 2-[(1S)-1-[4-(6-fluoroquinolin-5-yl)cyclohexyl]ethyl]-6-methyl-1H-benzimidazole-5-carboxylate;ethyl 2-[(1R)-1-[4-(6-fluoroquinolin-5-yl)cyclohexyl]ethyl]-6-methyl-1H-benzimidazole-5-carboxylate;methyl 5-fluoro-2-[(1S)-1-[4-(6-fluoroquinolin-5-yl)cyclohexyl]ethyl]-1H-benzimidazole-4-carboxylate;methyl 5-fluoro-2-[(1R)-1-[4-(6-fluoroquinolin-5-yl)cyclohexyl]ethyl]-1H-benzimidazole-4-carboxylate has a molecular weight of 1818.13 g/mol, XLogP of 26.13, 18 rotatable bonds, 4 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(1S)-1-[4-(6-fluoroquinolin-5-yl)cyclohexyl]ethyl]-6-methyl-1H-benzimidazole-5-carboxylate;ethyl 2-[(1R)-1-[4-(6-fluoroquinolin-5-yl)cyclohexyl]ethyl]-6-methyl-1H-benzimidazole-5-carboxylate;methyl 5-fluoro-2-[(1S)-1-[4-(6-fluoroquinolin-5-yl)cyclohexyl]ethyl]-1H-benzimidazole-4-carboxylate;methyl 5-fluoro-2-[(1R)-1-[4-(6-fluoroquinolin-5-yl)cyclohexyl]ethyl]-1H-benzimidazole-4-carboxylate is sourced from PubChem (CID 159184630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).