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

C82H83F6N9O6 — CID 157382345

IUPACethyl 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
SMILESCCOC(=O)c1c(F)cc2[nH]c([C@H](C)C3CCC(c4ccnc5ccc(F)cc45)CC3)nc2c1F.CCOC(=O)c1ccc2[nH]c([C@H](C)C3CCC(c4ccnc5ccc(F)cc45)CC3)nc2c1C.CCOC(=O)c1ccc2[nH]c([C@H](C)C3CCC(c4ccnc5ccc(F)cc45)CC3)nc2c1F
InChIInChI=1S/C28H30FN3O2.C27H26F3N3O2.C27H27F2N3O2/c1-4-34-28(33)21-10-12-25-26(17(21)3)32-27(31-25)16(2)18-5-7-19(8-6-18)22-13-14-30-24-11-9-20(29)15-23(22)24;1-3-35-27(34)23-20(29)13-22-25(24(23)30)33-26(32-22)14(2)15-4-6-16(7-5-15)18-10-11-31-21-9-8-17(28)12-19(18)21;1-3-34-27(33)20-9-11-23-25(24(20)29)32-26(31-23)15(2)16-4-6-17(7-5-16)19-12-13-30-22-10-8-18(28)14-21(19)22/h9-16,18-19H,4-8H2,1-3H3,(H,31,32);8-16H,3-7H2,1-2H3,(H,32,33);8-17H,3-7H2,1-2H3,(H,31,32)/t16-,18?,19?;14-,15?,16?;15-,16?,17?/m111/s1
InChIKeyBLALDBUEGUDKSC-XVKOGZQXSA-N
MW1404.61 g/mol
LogP20.24
Rot. Bonds15

About 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

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 (PubChem CID 157382345) has the molecular formula C82H83F6N9O6 and a molecular weight of 1404.61 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nameethyl 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
PubChem CID157382345
Molecular FormulaC82H83F6N9O6
Molecular Weight1404.61 g/mol
Exact Mass1403.64
IUPAC Nameethyl 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
SMILESCCOC(=O)c1c(F)cc2[nH]c([C@H](C)C3CCC(c4ccnc5ccc(F)cc45)CC3)nc2c1F.CCOC(=O)c1ccc2[nH]c([C@H](C)C3CCC(c4ccnc5ccc(F)cc45)CC3)nc2c1C.CCOC(=O)c1ccc2[nH]c([C@H](C)C3CCC(c4ccnc5ccc(F)cc45)CC3)nc2c1F
InChIInChI=1S/C28H30FN3O2.C27H26F3N3O2.C27H27F2N3O2/c1-4-34-28(33)21-10-12-25-26(17(21)3)32-27(31-25)16(2)18-5-7-19(8-6-18)22-13-14-30-24-11-9-20(29)15-23(22)24;1-3-35-27(34)23-20(29)13-22-25(24(23)30)33-26(32-22)14(2)15-4-6-16(7-5-15)18-10-11-31-21-9-8-17(28)12-19(18)21;1-3-34-27(33)20-9-11-23-25(24(20)29)32-26(31-23)15(2)16-4-6-17(7-5-16)19-12-13-30-22-10-8-18(28)14-21(19)22/h9-16,18-19H,4-8H2,1-3H3,(H,31,32);8-16H,3-7H2,1-2H3,(H,32,33);8-17H,3-7H2,1-2H3,(H,31,32)/t16-,18?,19?;14-,15?,16?;15-,16?,17?/m111/s1
InChIKeyBLALDBUEGUDKSC-XVKOGZQXSA-N
XLogP20.24
TPSA203.61 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds15
Heavy Atoms103
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001404.61
LogP ≤ 520.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCOC(=O)c1c(F)cc2[nH]c([C@H](C)C3CCC(c4ccnc5ccc(F)cc45)CC3)nc2c1F.CCOC(=O)c1ccc2[nH]c([C@H](C)C3CCC(c4ccnc5ccc(F)cc45)CC3)nc2c1C.CCOC(=O)c1ccc2[nH]c([C@H](C)C3CCC(c4ccnc5ccc(F)cc45)CC3)nc2c1F.
What is the InChIKey of 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?
The InChIKey is BLALDBUEGUDKSC-XVKOGZQXSA-N. The full InChI is InChI=1S/C28H30FN3O2.C27H26F3N3O2.C27H27F2N3O2/c1-4-34-28(33)21-10-12-25-26(17(21)3)32-27(31-25)16(2)18-5-7-19(8-6-18)22-13-14-30-24-11-9-20(29)15-23(22)24;1-3-35-27(34)23-20(29)13-22-25(24(23)30)33-26(32-22)14(2)15-4-6-16(7-5-15)18-10-11-31-21-9-8-17(28)12-19(18)21;1-3-34-27(33)20-9-11-23-25(24(20)29)32-26(31-23)15(2)16-4-6-17(7-5-16)19-12-13-30-22-10-8-18(28)14-21(19)22/h9-16,18-19H,4-8H2,1-3H3,(H,31,32);8-16H,3-7H2,1-2H3,(H,32,33);8-17H,3-7H2,1-2H3,(H,31,32)/t16-,18?,19?;14-,15?,16?;15-,16?,17?/m111/s1.
What are the key properties of 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?
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 has a molecular weight of 1404.61 g/mol, XLogP of 20.24, 15 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 157382345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).