N-cyclobutyl-2-[1-[4-(6-fluoroquinolin-4-yl)cyclohexyl]ethyl]-7-methyl-3H-benzimidazole-5-carboxamide;methyl 2-[(1S)-1-[4-(6-fluoroquinolin-4-yl)cyclohexyl]ethyl]-1H-benzimidazole-4-carboxylate;methyl 2-[1-[4-(6-fluoroquinolin-4-yl)cyclohexyl]ethyl]-7-(trifluoromethyl)-3H-benzimidazole-4-carboxylate

C83H84F6N10O5 — CID 167646023

IUPACN-cyclobutyl-2-[1-[4-(6-fluoroquinolin-4-yl)cyclohexyl]ethyl]-7-methyl-3H-benzimidazole-5-carboxamide;methyl 2-[(1S)-1-[4-(6-fluoroquinolin-4-yl)cyclohexyl]ethyl]-1H-benzimidazole-4-carboxylate;methyl 2-[1-[4-(6-fluoroquinolin-4-yl)cyclohexyl]ethyl]-7-(trifluoromethyl)-3H-benzimidazole-4-carboxylate
SMILESCOC(=O)c1ccc(C(F)(F)F)c2nc(C(C)C3CCC(c4ccnc5ccc(F)cc45)CC3)[nH]c12.COC(=O)c1cccc2[nH]c([C@@H](C)C3CCC(c4ccnc5ccc(F)cc45)CC3)nc12.Cc1cc(C(=O)NC2CCC2)cc2[nH]c(C(C)C3CCC(c4ccnc5ccc(F)cc45)CC3)nc12
InChIInChI=1S/C30H33FN4O.C27H25F4N3O2.C26H26FN3O2/c1-17-14-21(30(36)33-23-4-3-5-23)15-27-28(17)35-29(34-27)18(2)19-6-8-20(9-7-19)24-12-13-32-26-11-10-22(31)16-25(24)26;1-14(25-33-23-19(26(35)36-2)8-9-21(24(23)34-25)27(29,30)31)15-3-5-16(6-4-15)18-11-12-32-22-10-7-17(28)13-20(18)22;1-15(25-29-23-5-3-4-20(24(23)30-25)26(31)32-2)16-6-8-17(9-7-16)19-12-13-28-22-11-10-18(27)14-21(19)22/h10-16,18-20,23H,3-9H2,1-2H3,(H,33,36)(H,34,35);7-16H,3-6H2,1-2H3,(H,33,34);3-5,10-17H,6-9H2,1-2H3,(H,29,30)/t;;15-,16?,17?/m..0/s1
InChIKeyPWPGIVYZBWESKB-KCUYYYQSSA-N
MW1415.64 g/mol
LogP20.17
Rot. Bonds13

About N-cyclobutyl-2-[1-[4-(6-fluoroquinolin-4-yl)cyclohexyl]ethyl]-7-methyl-3H-benzimidazole-5-carboxamide;methyl 2-[(1S)-1-[4-(6-fluoroquinolin-4-yl)cyclohexyl]ethyl]-1H-benzimidazole-4-carboxylate;methyl 2-[1-[4-(6-fluoroquinolin-4-yl)cyclohexyl]ethyl]-7-(trifluoromethyl)-3H-benzimidazole-4-carboxylate

N-cyclobutyl-2-[1-[4-(6-fluoroquinolin-4-yl)cyclohexyl]ethyl]-7-methyl-3H-benzimidazole-5-carboxamide;methyl 2-[(1S)-1-[4-(6-fluoroquinolin-4-yl)cyclohexyl]ethyl]-1H-benzimidazole-4-carboxylate;methyl 2-[1-[4-(6-fluoroquinolin-4-yl)cyclohexyl]ethyl]-7-(trifluoromethyl)-3H-benzimidazole-4-carboxylate (PubChem CID 167646023) has the molecular formula C83H84F6N10O5 and a molecular weight of 1415.64 g/mol. Its IUPAC name is N-cyclobutyl-2-[1-[4-(6-fluoroquinolin-4-yl)cyclohexyl]ethyl]-7-methyl-3H-benzimidazole-5-carboxamide;methyl 2-[(1S)-1-[4-(6-fluoroquinolin-4-yl)cyclohexyl]ethyl]-1H-benzimidazole-4-carboxylate;methyl 2-[1-[4-(6-fluoroquinolin-4-yl)cyclohexyl]ethyl]-7-(trifluoromethyl)-3H-benzimidazole-4-carboxylate.

Molecular Properties

Compound NameN-cyclobutyl-2-[1-[4-(6-fluoroquinolin-4-yl)cyclohexyl]ethyl]-7-methyl-3H-benzimidazole-5-carboxamide;methyl 2-[(1S)-1-[4-(6-fluoroquinolin-4-yl)cyclohexyl]ethyl]-1H-benzimidazole-4-carboxylate;methyl 2-[1-[4-(6-fluoroquinolin-4-yl)cyclohexyl]ethyl]-7-(trifluoromethyl)-3H-benzimidazole-4-carboxylate
PubChem CID167646023
Molecular FormulaC83H84F6N10O5
Molecular Weight1415.64 g/mol
Exact Mass1414.65
IUPAC NameN-cyclobutyl-2-[1-[4-(6-fluoroquinolin-4-yl)cyclohexyl]ethyl]-7-methyl-3H-benzimidazole-5-carboxamide;methyl 2-[(1S)-1-[4-(6-fluoroquinolin-4-yl)cyclohexyl]ethyl]-1H-benzimidazole-4-carboxylate;methyl 2-[1-[4-(6-fluoroquinolin-4-yl)cyclohexyl]ethyl]-7-(trifluoromethyl)-3H-benzimidazole-4-carboxylate
SMILESCOC(=O)c1ccc(C(F)(F)F)c2nc(C(C)C3CCC(c4ccnc5ccc(F)cc45)CC3)[nH]c12.COC(=O)c1cccc2[nH]c([C@@H](C)C3CCC(c4ccnc5ccc(F)cc45)CC3)nc12.Cc1cc(C(=O)NC2CCC2)cc2[nH]c(C(C)C3CCC(c4ccnc5ccc(F)cc45)CC3)nc12
InChIInChI=1S/C30H33FN4O.C27H25F4N3O2.C26H26FN3O2/c1-17-14-21(30(36)33-23-4-3-5-23)15-27-28(17)35-29(34-27)18(2)19-6-8-20(9-7-19)24-12-13-32-26-11-10-22(31)16-25(24)26;1-14(25-33-23-19(26(35)36-2)8-9-21(24(23)34-25)27(29,30)31)15-3-5-16(6-4-15)18-11-12-32-22-10-7-17(28)13-20(18)22;1-15(25-29-23-5-3-4-20(24(23)30-25)26(31)32-2)16-6-8-17(9-7-16)19-12-13-28-22-11-10-18(27)14-21(19)22/h10-16,18-20,23H,3-9H2,1-2H3,(H,33,36)(H,34,35);7-16H,3-6H2,1-2H3,(H,33,34);3-5,10-17H,6-9H2,1-2H3,(H,29,30)/t;;15-,16?,17?/m..0/s1
InChIKeyPWPGIVYZBWESKB-KCUYYYQSSA-N
XLogP20.17
TPSA206.41 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds13
Heavy Atoms104
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001415.64
LogP ≤ 520.17
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

Analyze N-cyclobutyl-2-[1-[4-(6-fluoroquinolin-4-yl)cyclohexyl]ethyl]-7-methyl-3H-benzimidazole-5-carboxamide;methyl 2-[(1S)-1-[4-(6-fluoroquinolin-4-yl)cyclohexyl]ethyl]-1H-benzimidazole-4-carboxylate;methyl 2-[1-[4-(6-fluoroquinolin-4-yl)cyclohexyl]ethyl]-7-(trifluoromethyl)-3H-benzimidazole-4-carboxylate with MolForge

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Related Compounds

ethyl 4-[4-[[4-(6-fluoro-1H-benzimidazol-2-yl)piperidin-1-yl]methyl]phenyl]-2-phenylpyrrolo[1,2-a]quinoxaline-3-carboxylate
CID 127032291
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
methyl 3-amino-4-[4-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]amino]-3-(1H-benzimidazol-2-yl)-7-fluoro-2-oxo-1H-quinolin-6-yl]benzoate
CID 89453874
methyl 3-amino-4-[4-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]amino]-3-(1H-benzimidazol-2-yl)-5-fluoro-2-oxo-1H-quinolin-6-yl]benzoate
CID 136599597
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]-7-methyl-3H-benzimidazole-5-carboxylate
CID 138633846
methyl 2-[(1R)-2,2,2-trifluoro-1-[4-(6-fluoroquinolin-4-yl)cyclohexyl]ethyl]-3H-benzimidazole-5-carboxylate
CID 138633914
methyl 2-[1-[4-(6-fluoroquinolin-4-yl)cyclohexyl]ethyl]-7-methyl-3H-benzimidazole-5-carboxylate
CID 138664081
methyl 5-fluoro-2-[(1S)-1-[4-(6-fluoroquinolin-4-yl)cyclohexyl]ethyl]-1H-benzimidazole-4-carboxylate
CID 138664304
methyl 7-fluoro-2-[1-[4-(6-fluoroquinolin-4-yl)cyclohexyl]ethyl]-3H-benzimidazole-5-carboxylate
CID 138664310
methyl 4-fluoro-2-[(1R)-1-[4-(6-fluoroquinolin-4-yl)cyclohexyl]ethyl]-1H-benzimidazole-5-carboxylate
CID 138664529
methyl 4-fluoro-2-[1-[4-(6-fluoroquinolin-4-yl)cyclohexyl]ethyl]-1H-benzimidazole-5-carboxylate
CID 138664530

Frequently Asked Questions

What is the IUPAC name of N-cyclobutyl-2-[1-[4-(6-fluoroquinolin-4-yl)cyclohexyl]ethyl]-7-methyl-3H-benzimidazole-5-carboxamide;methyl 2-[(1S)-1-[4-(6-fluoroquinolin-4-yl)cyclohexyl]ethyl]-1H-benzimidazole-4-carboxylate;methyl 2-[1-[4-(6-fluoroquinolin-4-yl)cyclohexyl]ethyl]-7-(trifluoromethyl)-3H-benzimidazole-4-carboxylate?
The IUPAC name of N-cyclobutyl-2-[1-[4-(6-fluoroquinolin-4-yl)cyclohexyl]ethyl]-7-methyl-3H-benzimidazole-5-carboxamide;methyl 2-[(1S)-1-[4-(6-fluoroquinolin-4-yl)cyclohexyl]ethyl]-1H-benzimidazole-4-carboxylate;methyl 2-[1-[4-(6-fluoroquinolin-4-yl)cyclohexyl]ethyl]-7-(trifluoromethyl)-3H-benzimidazole-4-carboxylate (CID 167646023) is N-cyclobutyl-2-[1-[4-(6-fluoroquinolin-4-yl)cyclohexyl]ethyl]-7-methyl-3H-benzimidazole-5-carboxamide;methyl 2-[(1S)-1-[4-(6-fluoroquinolin-4-yl)cyclohexyl]ethyl]-1H-benzimidazole-4-carboxylate;methyl 2-[1-[4-(6-fluoroquinolin-4-yl)cyclohexyl]ethyl]-7-(trifluoromethyl)-3H-benzimidazole-4-carboxylate.
What is the SMILES notation for N-cyclobutyl-2-[1-[4-(6-fluoroquinolin-4-yl)cyclohexyl]ethyl]-7-methyl-3H-benzimidazole-5-carboxamide;methyl 2-[(1S)-1-[4-(6-fluoroquinolin-4-yl)cyclohexyl]ethyl]-1H-benzimidazole-4-carboxylate;methyl 2-[1-[4-(6-fluoroquinolin-4-yl)cyclohexyl]ethyl]-7-(trifluoromethyl)-3H-benzimidazole-4-carboxylate?
The canonical SMILES for N-cyclobutyl-2-[1-[4-(6-fluoroquinolin-4-yl)cyclohexyl]ethyl]-7-methyl-3H-benzimidazole-5-carboxamide;methyl 2-[(1S)-1-[4-(6-fluoroquinolin-4-yl)cyclohexyl]ethyl]-1H-benzimidazole-4-carboxylate;methyl 2-[1-[4-(6-fluoroquinolin-4-yl)cyclohexyl]ethyl]-7-(trifluoromethyl)-3H-benzimidazole-4-carboxylate is COC(=O)c1ccc(C(F)(F)F)c2nc(C(C)C3CCC(c4ccnc5ccc(F)cc45)CC3)[nH]c12.COC(=O)c1cccc2[nH]c([C@@H](C)C3CCC(c4ccnc5ccc(F)cc45)CC3)nc12.Cc1cc(C(=O)NC2CCC2)cc2[nH]c(C(C)C3CCC(c4ccnc5ccc(F)cc45)CC3)nc12.
What is the InChIKey of N-cyclobutyl-2-[1-[4-(6-fluoroquinolin-4-yl)cyclohexyl]ethyl]-7-methyl-3H-benzimidazole-5-carboxamide;methyl 2-[(1S)-1-[4-(6-fluoroquinolin-4-yl)cyclohexyl]ethyl]-1H-benzimidazole-4-carboxylate;methyl 2-[1-[4-(6-fluoroquinolin-4-yl)cyclohexyl]ethyl]-7-(trifluoromethyl)-3H-benzimidazole-4-carboxylate?
The InChIKey is PWPGIVYZBWESKB-KCUYYYQSSA-N. The full InChI is InChI=1S/C30H33FN4O.C27H25F4N3O2.C26H26FN3O2/c1-17-14-21(30(36)33-23-4-3-5-23)15-27-28(17)35-29(34-27)18(2)19-6-8-20(9-7-19)24-12-13-32-26-11-10-22(31)16-25(24)26;1-14(25-33-23-19(26(35)36-2)8-9-21(24(23)34-25)27(29,30)31)15-3-5-16(6-4-15)18-11-12-32-22-10-7-17(28)13-20(18)22;1-15(25-29-23-5-3-4-20(24(23)30-25)26(31)32-2)16-6-8-17(9-7-16)19-12-13-28-22-11-10-18(27)14-21(19)22/h10-16,18-20,23H,3-9H2,1-2H3,(H,33,36)(H,34,35);7-16H,3-6H2,1-2H3,(H,33,34);3-5,10-17H,6-9H2,1-2H3,(H,29,30)/t;;15-,16?,17?/m..0/s1.
What are the key properties of N-cyclobutyl-2-[1-[4-(6-fluoroquinolin-4-yl)cyclohexyl]ethyl]-7-methyl-3H-benzimidazole-5-carboxamide;methyl 2-[(1S)-1-[4-(6-fluoroquinolin-4-yl)cyclohexyl]ethyl]-1H-benzimidazole-4-carboxylate;methyl 2-[1-[4-(6-fluoroquinolin-4-yl)cyclohexyl]ethyl]-7-(trifluoromethyl)-3H-benzimidazole-4-carboxylate?
N-cyclobutyl-2-[1-[4-(6-fluoroquinolin-4-yl)cyclohexyl]ethyl]-7-methyl-3H-benzimidazole-5-carboxamide;methyl 2-[(1S)-1-[4-(6-fluoroquinolin-4-yl)cyclohexyl]ethyl]-1H-benzimidazole-4-carboxylate;methyl 2-[1-[4-(6-fluoroquinolin-4-yl)cyclohexyl]ethyl]-7-(trifluoromethyl)-3H-benzimidazole-4-carboxylate has a molecular weight of 1415.64 g/mol, XLogP of 20.17, 13 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclobutyl-2-[1-[4-(6-fluoroquinolin-4-yl)cyclohexyl]ethyl]-7-methyl-3H-benzimidazole-5-carboxamide;methyl 2-[(1S)-1-[4-(6-fluoroquinolin-4-yl)cyclohexyl]ethyl]-1H-benzimidazole-4-carboxylate;methyl 2-[1-[4-(6-fluoroquinolin-4-yl)cyclohexyl]ethyl]-7-(trifluoromethyl)-3H-benzimidazole-4-carboxylate is sourced from PubChem (CID 167646023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).