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

C84H83F9N10O5 — CID 159367096

IUPACN-cyclobutyl-2-[1-[4-(6-fluoroquinolin-4-yl)cyclohexyl]ethyl]-7-methyl-3H-benzimidazole-5-carboxamide;methyl 2-[(1S)-1-[4-(6-fluoroquinolin-5-yl)cyclohexyl]ethyl]-7-(trifluoromethyl)-3H-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)c1ccc(C(F)(F)F)c2nc([C@@H](C)C3CCC(c4c(F)ccc5ncccc45)CC3)[nH]c12.Cc1cc(C(=O)NC2CCC2)cc2[nH]c(C(C)C3CCC(c4ccnc5ccc(F)cc45)CC3)nc12
InChIInChI=1S/C30H33FN4O.2C27H25F4N3O2/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;1-14(25-33-23-18(26(35)36-2)9-10-19(24(23)34-25)27(29,30)31)15-5-7-16(8-6-15)22-17-4-3-13-32-21(17)12-11-20(22)28/h10-16,18-20,23H,3-9H2,1-2H3,(H,33,36)(H,34,35);7-16H,3-6H2,1-2H3,(H,33,34);3-4,9-16H,5-8H2,1-2H3,(H,33,34)/t;;14-,15?,16?/m..0/s1
InChIKeyLJGOCQKSZQRCAA-SUYDRHDTSA-N
MW1483.63 g/mol
LogP21.18
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-5-yl)cyclohexyl]ethyl]-7-(trifluoromethyl)-3H-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-5-yl)cyclohexyl]ethyl]-7-(trifluoromethyl)-3H-benzimidazole-4-carboxylate;methyl 2-[1-[4-(6-fluoroquinolin-4-yl)cyclohexyl]ethyl]-7-(trifluoromethyl)-3H-benzimidazole-4-carboxylate (PubChem CID 159367096) has the molecular formula C84H83F9N10O5 and a molecular weight of 1483.63 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-5-yl)cyclohexyl]ethyl]-7-(trifluoromethyl)-3H-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-5-yl)cyclohexyl]ethyl]-7-(trifluoromethyl)-3H-benzimidazole-4-carboxylate;methyl 2-[1-[4-(6-fluoroquinolin-4-yl)cyclohexyl]ethyl]-7-(trifluoromethyl)-3H-benzimidazole-4-carboxylate
PubChem CID159367096
Molecular FormulaC84H83F9N10O5
Molecular Weight1483.63 g/mol
Exact Mass1482.64
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-5-yl)cyclohexyl]ethyl]-7-(trifluoromethyl)-3H-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)c1ccc(C(F)(F)F)c2nc([C@@H](C)C3CCC(c4c(F)ccc5ncccc45)CC3)[nH]c12.Cc1cc(C(=O)NC2CCC2)cc2[nH]c(C(C)C3CCC(c4ccnc5ccc(F)cc45)CC3)nc12
InChIInChI=1S/C30H33FN4O.2C27H25F4N3O2/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;1-14(25-33-23-18(26(35)36-2)9-10-19(24(23)34-25)27(29,30)31)15-5-7-16(8-6-15)22-17-4-3-13-32-21(17)12-11-20(22)28/h10-16,18-20,23H,3-9H2,1-2H3,(H,33,36)(H,34,35);7-16H,3-6H2,1-2H3,(H,33,34);3-4,9-16H,5-8H2,1-2H3,(H,33,34)/t;;14-,15?,16?/m..0/s1
InChIKeyLJGOCQKSZQRCAA-SUYDRHDTSA-N
XLogP21.18
TPSA206.41 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds13
Heavy Atoms108
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001483.63
LogP ≤ 521.18
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-5-yl)cyclohexyl]ethyl]-7-(trifluoromethyl)-3H-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 2-[(1R)-2,2,2-trifluoro-1-[4-(6-fluoroquinolin-4-yl)cyclohexyl]ethyl]-3H-benzimidazole-5-carboxylate
CID 138633914
methyl 2-[2,2,2-trifluoro-1-[4-(6-fluoroquinolin-4-yl)cyclohexyl]ethyl]-3H-benzimidazole-5-carboxylate
CID 138664566
methyl 2-[1-[4-(6-fluoroquinolin-4-yl)cyclohexyl]ethyl]-7-(trifluoromethyl)-3H-benzimidazole-4-carboxylate
CID 138664571
3-(3H-benzimidazol-5-yl)-5-[4-[(2S)-2-methylpiperidin-1-yl]-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazole;2-[7-[5-[4-(2-ethylphenyl)-3-(methoxymethyl)phenyl]-1,2,4-oxadiazol-3-yl]-3,4-dihydro-1H-isoquinolin-2-yl]acetic acid
CID 144014383
methyl 7-(dibenzylamino)-2-[2-(3,3-difluoropyrrolidin-1-yl)-6-fluoro-4-(1-methylimidazol-2-yl)phenyl]-1H-pyrrolo[2,3-c]pyridine-4-carboxylate
CID 146635256
[(3S)-3-[7-[3-fluoro-4-[2-[(3S)-2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-6-(methylideneamino)-2-azabicyclo[3.1.0]hexan-3-yl]-1H-imidazol-5-yl]phenyl]-3H-benzo[e]benzimidazol-2-yl]-2-azabicyclo[3.1.0]hexan-2-yl] benzoate
CID 153084280
methyl 2-[(1S)-1-[4-(6-fluoroquinolin-5-yl)cyclohexyl]ethyl]-1H-benzimidazole-4-carboxylate
CID 155176484
methyl 5-fluoro-2-[(1S)-1-[4-(6-fluoroquinolin-5-yl)cyclohexyl]ethyl]-1H-benzimidazole-4-carboxylate
CID 155176515

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-5-yl)cyclohexyl]ethyl]-7-(trifluoromethyl)-3H-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-5-yl)cyclohexyl]ethyl]-7-(trifluoromethyl)-3H-benzimidazole-4-carboxylate;methyl 2-[1-[4-(6-fluoroquinolin-4-yl)cyclohexyl]ethyl]-7-(trifluoromethyl)-3H-benzimidazole-4-carboxylate (CID 159367096) 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-5-yl)cyclohexyl]ethyl]-7-(trifluoromethyl)-3H-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-5-yl)cyclohexyl]ethyl]-7-(trifluoromethyl)-3H-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-5-yl)cyclohexyl]ethyl]-7-(trifluoromethyl)-3H-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)c1ccc(C(F)(F)F)c2nc([C@@H](C)C3CCC(c4c(F)ccc5ncccc45)CC3)[nH]c12.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-5-yl)cyclohexyl]ethyl]-7-(trifluoromethyl)-3H-benzimidazole-4-carboxylate;methyl 2-[1-[4-(6-fluoroquinolin-4-yl)cyclohexyl]ethyl]-7-(trifluoromethyl)-3H-benzimidazole-4-carboxylate?
The InChIKey is LJGOCQKSZQRCAA-SUYDRHDTSA-N. The full InChI is InChI=1S/C30H33FN4O.2C27H25F4N3O2/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;1-14(25-33-23-18(26(35)36-2)9-10-19(24(23)34-25)27(29,30)31)15-5-7-16(8-6-15)22-17-4-3-13-32-21(17)12-11-20(22)28/h10-16,18-20,23H,3-9H2,1-2H3,(H,33,36)(H,34,35);7-16H,3-6H2,1-2H3,(H,33,34);3-4,9-16H,5-8H2,1-2H3,(H,33,34)/t;;14-,15?,16?/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-5-yl)cyclohexyl]ethyl]-7-(trifluoromethyl)-3H-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-5-yl)cyclohexyl]ethyl]-7-(trifluoromethyl)-3H-benzimidazole-4-carboxylate;methyl 2-[1-[4-(6-fluoroquinolin-4-yl)cyclohexyl]ethyl]-7-(trifluoromethyl)-3H-benzimidazole-4-carboxylate has a molecular weight of 1483.63 g/mol, XLogP of 21.18, 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-5-yl)cyclohexyl]ethyl]-7-(trifluoromethyl)-3H-benzimidazole-4-carboxylate;methyl 2-[1-[4-(6-fluoroquinolin-4-yl)cyclohexyl]ethyl]-7-(trifluoromethyl)-3H-benzimidazole-4-carboxylate is sourced from PubChem (CID 159367096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).