N-(azetidin-3-ylmethyl)-6-chloro-1-[(4-fluoro-3,5-dimethylphenyl)methyl]-4-(2-methylphenyl)benzimidazol-2-amine;2-[6-chloro-1-[(4-fluoro-3,5-dimethylphenyl)methyl]-2-piperidin-1-ylbenzimidazol-4-yl]propanoic acid;4-(2-chlorophenyl)-1-[(4-fluoro-3,5-dimethylphenyl)methyl]-6-methyl-2-piperidin-1-ylbenzimidazole;4-cyclopentyloxy-1-[(4-fluoro-3,5-dimethylphenyl)methyl]-6-methyl-2-piperazin-1-ylbenzimidazole

C105H117Cl3F4N14O3 — CID 159945884

IUPACN-(azetidin-3-ylmethyl)-6-chloro-1-[(4-fluoro-3,5-dimethylphenyl)methyl]-4-(2-methylphenyl)benzimidazol-2-amine;2-[6-chloro-1-[(4-fluoro-3,5-dimethylphenyl)methyl]-2-piperidin-1-ylbenzimidazol-4-yl]propanoic acid;4-(2-chlorophenyl)-1-[(4-fluoro-3,5-dimethylphenyl)methyl]-6-methyl-2-piperidin-1-ylbenzimidazole;4-cyclopentyloxy-1-[(4-fluoro-3,5-dimethylphenyl)methyl]-6-methyl-2-piperazin-1-ylbenzimidazole
SMILESCc1cc(-c2ccccc2Cl)c2nc(N3CCCCC3)n(Cc3cc(C)c(F)c(C)c3)c2c1.Cc1cc(Cn2c(N3CCCCC3)nc3c(C(C)C(=O)O)cc(Cl)cc32)cc(C)c1F.Cc1cc(OC2CCCC2)c2nc(N3CCNCC3)n(Cc3cc(C)c(F)c(C)c3)c2c1.Cc1ccccc1-c1cc(Cl)cc2c1nc(NCC1CNC1)n2Cc1cc(C)c(F)c(C)c1
InChIInChI=1S/C28H29ClFN3.C27H28ClFN4.C26H33FN4O.C24H27ClFN3O2/c1-18-13-23(22-9-5-6-10-24(22)29)27-25(14-18)33(28(31-27)32-11-7-4-8-12-32)17-21-15-19(2)26(30)20(3)16-21;1-16-6-4-5-7-22(16)23-10-21(28)11-24-26(23)32-27(31-14-20-12-30-13-20)33(24)15-19-8-17(2)25(29)18(3)9-19;1-17-12-22-25(23(13-17)32-21-6-4-5-7-21)29-26(30-10-8-28-9-11-30)31(22)16-20-14-18(2)24(27)19(3)15-20;1-14-9-17(10-15(2)21(14)26)13-29-20-12-18(25)11-19(16(3)23(30)31)22(20)27-24(29)28-7-5-4-6-8-28/h5-6,9-10,13-16H,4,7-8,11-12,17H2,1-3H3;4-11,20,30H,12-15H2,1-3H3,(H,31,32);12-15,21,28H,4-11,16H2,1-3H3;9-12,16H,4-8,13H2,1-3H3,(H,30,31)
InChIKeyOBMCECBGAGNCGT-UHFFFAOYSA-N
MW1805.54 g/mol
LogP24.11
Rot. Bonds20

About N-(azetidin-3-ylmethyl)-6-chloro-1-[(4-fluoro-3,5-dimethylphenyl)methyl]-4-(2-methylphenyl)benzimidazol-2-amine;2-[6-chloro-1-[(4-fluoro-3,5-dimethylphenyl)methyl]-2-piperidin-1-ylbenzimidazol-4-yl]propanoic acid;4-(2-chlorophenyl)-1-[(4-fluoro-3,5-dimethylphenyl)methyl]-6-methyl-2-piperidin-1-ylbenzimidazole;4-cyclopentyloxy-1-[(4-fluoro-3,5-dimethylphenyl)methyl]-6-methyl-2-piperazin-1-ylbenzimidazole

N-(azetidin-3-ylmethyl)-6-chloro-1-[(4-fluoro-3,5-dimethylphenyl)methyl]-4-(2-methylphenyl)benzimidazol-2-amine;2-[6-chloro-1-[(4-fluoro-3,5-dimethylphenyl)methyl]-2-piperidin-1-ylbenzimidazol-4-yl]propanoic acid;4-(2-chlorophenyl)-1-[(4-fluoro-3,5-dimethylphenyl)methyl]-6-methyl-2-piperidin-1-ylbenzimidazole;4-cyclopentyloxy-1-[(4-fluoro-3,5-dimethylphenyl)methyl]-6-methyl-2-piperazin-1-ylbenzimidazole (PubChem CID 159945884) has the molecular formula C105H117Cl3F4N14O3 and a molecular weight of 1805.54 g/mol. Its IUPAC name is N-(azetidin-3-ylmethyl)-6-chloro-1-[(4-fluoro-3,5-dimethylphenyl)methyl]-4-(2-methylphenyl)benzimidazol-2-amine;2-[6-chloro-1-[(4-fluoro-3,5-dimethylphenyl)methyl]-2-piperidin-1-ylbenzimidazol-4-yl]propanoic acid;4-(2-chlorophenyl)-1-[(4-fluoro-3,5-dimethylphenyl)methyl]-6-methyl-2-piperidin-1-ylbenzimidazole;4-cyclopentyloxy-1-[(4-fluoro-3,5-dimethylphenyl)methyl]-6-methyl-2-piperazin-1-ylbenzimidazole.

Molecular Properties

Compound NameN-(azetidin-3-ylmethyl)-6-chloro-1-[(4-fluoro-3,5-dimethylphenyl)methyl]-4-(2-methylphenyl)benzimidazol-2-amine;2-[6-chloro-1-[(4-fluoro-3,5-dimethylphenyl)methyl]-2-piperidin-1-ylbenzimidazol-4-yl]propanoic acid;4-(2-chlorophenyl)-1-[(4-fluoro-3,5-dimethylphenyl)methyl]-6-methyl-2-piperidin-1-ylbenzimidazole;4-cyclopentyloxy-1-[(4-fluoro-3,5-dimethylphenyl)methyl]-6-methyl-2-piperazin-1-ylbenzimidazole
PubChem CID159945884
Molecular FormulaC105H117Cl3F4N14O3
Molecular Weight1805.54 g/mol
Exact Mass1802.84
IUPAC NameN-(azetidin-3-ylmethyl)-6-chloro-1-[(4-fluoro-3,5-dimethylphenyl)methyl]-4-(2-methylphenyl)benzimidazol-2-amine;2-[6-chloro-1-[(4-fluoro-3,5-dimethylphenyl)methyl]-2-piperidin-1-ylbenzimidazol-4-yl]propanoic acid;4-(2-chlorophenyl)-1-[(4-fluoro-3,5-dimethylphenyl)methyl]-6-methyl-2-piperidin-1-ylbenzimidazole;4-cyclopentyloxy-1-[(4-fluoro-3,5-dimethylphenyl)methyl]-6-methyl-2-piperazin-1-ylbenzimidazole
SMILESCc1cc(-c2ccccc2Cl)c2nc(N3CCCCC3)n(Cc3cc(C)c(F)c(C)c3)c2c1.Cc1cc(Cn2c(N3CCCCC3)nc3c(C(C)C(=O)O)cc(Cl)cc32)cc(C)c1F.Cc1cc(OC2CCCC2)c2nc(N3CCNCC3)n(Cc3cc(C)c(F)c(C)c3)c2c1.Cc1ccccc1-c1cc(Cl)cc2c1nc(NCC1CNC1)n2Cc1cc(C)c(F)c(C)c1
InChIInChI=1S/C28H29ClFN3.C27H28ClFN4.C26H33FN4O.C24H27ClFN3O2/c1-18-13-23(22-9-5-6-10-24(22)29)27-25(14-18)33(28(31-27)32-11-7-4-8-12-32)17-21-15-19(2)26(30)20(3)16-21;1-16-6-4-5-7-22(16)23-10-21(28)11-24-26(23)32-27(31-14-20-12-30-13-20)33(24)15-19-8-17(2)25(29)18(3)9-19;1-17-12-22-25(23(13-17)32-21-6-4-5-7-21)29-26(30-10-8-28-9-11-30)31(22)16-20-14-18(2)24(27)19(3)15-20;1-14-9-17(10-15(2)21(14)26)13-29-20-12-18(25)11-19(16(3)23(30)31)22(20)27-24(29)28-7-5-4-6-8-28/h5-6,9-10,13-16H,4,7-8,11-12,17H2,1-3H3;4-11,20,30H,12-15H2,1-3H3,(H,31,32);12-15,21,28H,4-11,16H2,1-3H3;9-12,16H,4-8,13H2,1-3H3,(H,30,31)
InChIKeyOBMCECBGAGNCGT-UHFFFAOYSA-N
XLogP24.11
TPSA163.62 Ų
H-Bond Donors4
H-Bond Acceptors16
Rotatable Bonds20
Heavy Atoms129
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001805.54
LogP ≤ 524.11
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1016

Analyze N-(azetidin-3-ylmethyl)-6-chloro-1-[(4-fluoro-3,5-dimethylphenyl)methyl]-4-(2-methylphenyl)benzimidazol-2-amine;2-[6-chloro-1-[(4-fluoro-3,5-dimethylphenyl)methyl]-2-piperidin-1-ylbenzimidazol-4-yl]propanoic acid;4-(2-chlorophenyl)-1-[(4-fluoro-3,5-dimethylphenyl)methyl]-6-methyl-2-piperidin-1-ylbenzimidazole;4-cyclopentyloxy-1-[(4-fluoro-3,5-dimethylphenyl)methyl]-6-methyl-2-piperazin-1-ylbenzimidazole with MolForge

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Related Compounds

6-Chloro-1-[(4-fluoro-3,5-dimethylphenyl)methyl]-4-(2-methylphenyl)-2-piperazin-1-ylbenzimidazole;4-(cyclohexen-1-yl)-1-[(4-fluoro-3,5-dimethylphenyl)methyl]-6-methyl-2-piperazin-1-ylbenzimidazole;4-cyclohexyloxy-1-[(4-fluoro-3,5-dimethylphenyl)methyl]-6-methyl-2-piperazin-1-ylbenzimidazole;1-[(4-fluoro-3,5-dimethylphenyl)methyl]-6-methyl-4-(4-methylpiperazin-1-yl)-2-piperazin-1-ylbenzimidazole;methane
CID 157085047
2-amino-2-[6-chloro-1-[(4-fluoro-3,5-dimethylphenyl)methyl]-2-piperidin-1-ylbenzimidazol-4-yl]acetic acid;N-(azetidin-3-ylmethyl)-4-(2-chlorophenyl)-1-[(4-fluoro-3,5-dimethylphenyl)methyl]-6-methylbenzimidazol-2-amine;4-(2-chlorophenyl)-1-[(4-fluoro-3,5-dimethylphenyl)methyl]-6-methyl-2-piperidin-1-ylbenzimidazole;4-cyclopentyloxy-1-[(4-fluoro-3,5-dimethylphenyl)methyl]-6-methyl-2-piperazin-1-ylbenzimidazole
CID 157499654
(S)-[6-chloro-1-[(3-chloro-4-fluorophenyl)methyl]-2-piperidin-1-ylbenzimidazol-4-yl]-cyclopropylmethanamine;[4-[1-[(4-fluoro-3,5-dimethylphenyl)methyl]-6-methyl-2-piperazin-1-ylbenzimidazol-4-yl]phenyl]methanamine;1-[(4-fluoro-3,5-dimethylphenyl)methyl]-6-methyl-4-piperazin-1-yl-2-piperidin-1-ylbenzimidazole;1-[(4-fluoro-3,5-dimethylphenyl)methyl]-6-methyl-2-piperazin-1-yl-4-(2-pyrrolidin-1-ylethoxy)benzimidazole
CID 158619891
(S)-[6-chloro-1-[(3-chloro-4-fluorophenyl)methyl]-2-piperidin-1-ylbenzimidazol-4-yl]-cyclopropylmethanamine;N'-[4-(2-chlorophenyl)-1-[(4-fluoro-3,5-dimethylphenyl)methyl]-6-methylbenzimidazol-2-yl]ethane-1,2-diamine;[4-[1-[(4-fluoro-3,5-dimethylphenyl)methyl]-6-methyl-2-piperazin-1-ylbenzimidazol-4-yl]phenyl]methanamine;1-[(4-fluoro-3,5-dimethylphenyl)methyl]-6-methyl-2-piperazin-1-yl-4-(2-pyrrolidin-1-ylethoxy)benzimidazole
CID 159334803
N-(azetidin-3-ylmethyl)-4-(2-chlorophenyl)-1-[(4-fluoro-3,5-dimethylphenyl)methyl]-6-methylbenzimidazol-2-amine;4-(2-chlorophenyl)-1-[(4-fluoro-3,5-dimethylphenyl)methyl]-6-methyl-2-piperidin-1-ylbenzimidazole;4-(cyclohexen-1-yl)-1-[(4-fluoro-3,5-dimethylphenyl)methyl]-6-methyl-2-piperidin-1-ylbenzimidazole;4-cyclopentyloxy-1-[(4-fluoro-3,5-dimethylphenyl)methyl]-6-methyl-2-piperazin-1-ylbenzimidazole;methane
CID 160427193
N'-[4-(2-aminoethoxy)-1-[(4-fluoro-3,5-dimethylphenyl)methyl]-6-methylbenzimidazol-2-yl]ethane-1,2-diamine;6-chloro-1-[(4-fluoro-3,5-dimethylphenyl)methyl]-2-piperazin-1-yl-4-(2-propan-2-yloxyphenyl)benzimidazole;1-[(3-chloro-4-fluorophenyl)methyl]-4-(2-chlorophenyl)-6-methyl-2-piperidin-1-ylbenzimidazole;N'-[4-(cyclohexylmethoxy)-1-[(4-fluoro-3,5-dimethylphenyl)methyl]-6-methylbenzimidazol-2-yl]ethane-1,2-diamine
CID 160841561
N'-[4-[(S)-amino(phenyl)methyl]-1-[(4-fluoro-3,5-dimethylphenyl)methyl]-6-methylbenzimidazol-2-yl]ethane-1,2-diamine;6-chloro-1-[(3-chloro-4-methylphenyl)methyl]-4-[2-(2-methylpropyl)pyrazol-3-yl]-2-piperazin-1-ylbenzimidazole;4-cyclopentyloxy-1-[(4-fluoro-3,5-dimethylphenyl)methyl]-6-methyl-2-piperazin-1-ylbenzimidazole;(1S)-1-[1-[(4-fluoro-3,5-dimethylphenyl)methyl]-6-methyl-2-piperazin-1-ylbenzimidazol-4-yl]propan-1-amine;1-[(4-fluoro-3,5-dimethylphenyl)methyl]-6-methyl-2-piperidin-1-yl-4-(2-propan-2-yloxyphenyl)benzimidazole
CID 161714904

Frequently Asked Questions

What is the IUPAC name of N-(azetidin-3-ylmethyl)-6-chloro-1-[(4-fluoro-3,5-dimethylphenyl)methyl]-4-(2-methylphenyl)benzimidazol-2-amine;2-[6-chloro-1-[(4-fluoro-3,5-dimethylphenyl)methyl]-2-piperidin-1-ylbenzimidazol-4-yl]propanoic acid;4-(2-chlorophenyl)-1-[(4-fluoro-3,5-dimethylphenyl)methyl]-6-methyl-2-piperidin-1-ylbenzimidazole;4-cyclopentyloxy-1-[(4-fluoro-3,5-dimethylphenyl)methyl]-6-methyl-2-piperazin-1-ylbenzimidazole?
The IUPAC name of N-(azetidin-3-ylmethyl)-6-chloro-1-[(4-fluoro-3,5-dimethylphenyl)methyl]-4-(2-methylphenyl)benzimidazol-2-amine;2-[6-chloro-1-[(4-fluoro-3,5-dimethylphenyl)methyl]-2-piperidin-1-ylbenzimidazol-4-yl]propanoic acid;4-(2-chlorophenyl)-1-[(4-fluoro-3,5-dimethylphenyl)methyl]-6-methyl-2-piperidin-1-ylbenzimidazole;4-cyclopentyloxy-1-[(4-fluoro-3,5-dimethylphenyl)methyl]-6-methyl-2-piperazin-1-ylbenzimidazole (CID 159945884) is N-(azetidin-3-ylmethyl)-6-chloro-1-[(4-fluoro-3,5-dimethylphenyl)methyl]-4-(2-methylphenyl)benzimidazol-2-amine;2-[6-chloro-1-[(4-fluoro-3,5-dimethylphenyl)methyl]-2-piperidin-1-ylbenzimidazol-4-yl]propanoic acid;4-(2-chlorophenyl)-1-[(4-fluoro-3,5-dimethylphenyl)methyl]-6-methyl-2-piperidin-1-ylbenzimidazole;4-cyclopentyloxy-1-[(4-fluoro-3,5-dimethylphenyl)methyl]-6-methyl-2-piperazin-1-ylbenzimidazole.
What is the SMILES notation for N-(azetidin-3-ylmethyl)-6-chloro-1-[(4-fluoro-3,5-dimethylphenyl)methyl]-4-(2-methylphenyl)benzimidazol-2-amine;2-[6-chloro-1-[(4-fluoro-3,5-dimethylphenyl)methyl]-2-piperidin-1-ylbenzimidazol-4-yl]propanoic acid;4-(2-chlorophenyl)-1-[(4-fluoro-3,5-dimethylphenyl)methyl]-6-methyl-2-piperidin-1-ylbenzimidazole;4-cyclopentyloxy-1-[(4-fluoro-3,5-dimethylphenyl)methyl]-6-methyl-2-piperazin-1-ylbenzimidazole?
The canonical SMILES for N-(azetidin-3-ylmethyl)-6-chloro-1-[(4-fluoro-3,5-dimethylphenyl)methyl]-4-(2-methylphenyl)benzimidazol-2-amine;2-[6-chloro-1-[(4-fluoro-3,5-dimethylphenyl)methyl]-2-piperidin-1-ylbenzimidazol-4-yl]propanoic acid;4-(2-chlorophenyl)-1-[(4-fluoro-3,5-dimethylphenyl)methyl]-6-methyl-2-piperidin-1-ylbenzimidazole;4-cyclopentyloxy-1-[(4-fluoro-3,5-dimethylphenyl)methyl]-6-methyl-2-piperazin-1-ylbenzimidazole is Cc1cc(-c2ccccc2Cl)c2nc(N3CCCCC3)n(Cc3cc(C)c(F)c(C)c3)c2c1.Cc1cc(Cn2c(N3CCCCC3)nc3c(C(C)C(=O)O)cc(Cl)cc32)cc(C)c1F.Cc1cc(OC2CCCC2)c2nc(N3CCNCC3)n(Cc3cc(C)c(F)c(C)c3)c2c1.Cc1ccccc1-c1cc(Cl)cc2c1nc(NCC1CNC1)n2Cc1cc(C)c(F)c(C)c1.
What is the InChIKey of N-(azetidin-3-ylmethyl)-6-chloro-1-[(4-fluoro-3,5-dimethylphenyl)methyl]-4-(2-methylphenyl)benzimidazol-2-amine;2-[6-chloro-1-[(4-fluoro-3,5-dimethylphenyl)methyl]-2-piperidin-1-ylbenzimidazol-4-yl]propanoic acid;4-(2-chlorophenyl)-1-[(4-fluoro-3,5-dimethylphenyl)methyl]-6-methyl-2-piperidin-1-ylbenzimidazole;4-cyclopentyloxy-1-[(4-fluoro-3,5-dimethylphenyl)methyl]-6-methyl-2-piperazin-1-ylbenzimidazole?
The InChIKey is OBMCECBGAGNCGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29ClFN3.C27H28ClFN4.C26H33FN4O.C24H27ClFN3O2/c1-18-13-23(22-9-5-6-10-24(22)29)27-25(14-18)33(28(31-27)32-11-7-4-8-12-32)17-21-15-19(2)26(30)20(3)16-21;1-16-6-4-5-7-22(16)23-10-21(28)11-24-26(23)32-27(31-14-20-12-30-13-20)33(24)15-19-8-17(2)25(29)18(3)9-19;1-17-12-22-25(23(13-17)32-21-6-4-5-7-21)29-26(30-10-8-28-9-11-30)31(22)16-20-14-18(2)24(27)19(3)15-20;1-14-9-17(10-15(2)21(14)26)13-29-20-12-18(25)11-19(16(3)23(30)31)22(20)27-24(29)28-7-5-4-6-8-28/h5-6,9-10,13-16H,4,7-8,11-12,17H2,1-3H3;4-11,20,30H,12-15H2,1-3H3,(H,31,32);12-15,21,28H,4-11,16H2,1-3H3;9-12,16H,4-8,13H2,1-3H3,(H,30,31).
What are the key properties of N-(azetidin-3-ylmethyl)-6-chloro-1-[(4-fluoro-3,5-dimethylphenyl)methyl]-4-(2-methylphenyl)benzimidazol-2-amine;2-[6-chloro-1-[(4-fluoro-3,5-dimethylphenyl)methyl]-2-piperidin-1-ylbenzimidazol-4-yl]propanoic acid;4-(2-chlorophenyl)-1-[(4-fluoro-3,5-dimethylphenyl)methyl]-6-methyl-2-piperidin-1-ylbenzimidazole;4-cyclopentyloxy-1-[(4-fluoro-3,5-dimethylphenyl)methyl]-6-methyl-2-piperazin-1-ylbenzimidazole?
N-(azetidin-3-ylmethyl)-6-chloro-1-[(4-fluoro-3,5-dimethylphenyl)methyl]-4-(2-methylphenyl)benzimidazol-2-amine;2-[6-chloro-1-[(4-fluoro-3,5-dimethylphenyl)methyl]-2-piperidin-1-ylbenzimidazol-4-yl]propanoic acid;4-(2-chlorophenyl)-1-[(4-fluoro-3,5-dimethylphenyl)methyl]-6-methyl-2-piperidin-1-ylbenzimidazole;4-cyclopentyloxy-1-[(4-fluoro-3,5-dimethylphenyl)methyl]-6-methyl-2-piperazin-1-ylbenzimidazole has a molecular weight of 1805.54 g/mol, XLogP of 24.11, 20 rotatable bonds, 4 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for N-(azetidin-3-ylmethyl)-6-chloro-1-[(4-fluoro-3,5-dimethylphenyl)methyl]-4-(2-methylphenyl)benzimidazol-2-amine;2-[6-chloro-1-[(4-fluoro-3,5-dimethylphenyl)methyl]-2-piperidin-1-ylbenzimidazol-4-yl]propanoic acid;4-(2-chlorophenyl)-1-[(4-fluoro-3,5-dimethylphenyl)methyl]-6-methyl-2-piperidin-1-ylbenzimidazole;4-cyclopentyloxy-1-[(4-fluoro-3,5-dimethylphenyl)methyl]-6-methyl-2-piperazin-1-ylbenzimidazole is sourced from PubChem (CID 159945884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).