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

C104H116Cl3F4N15O3 — CID 157499654

About 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

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 (PubChem CID 157499654) has the molecular formula C104H116Cl3F4N15O3 and a molecular weight of 1806.52 g/mol. Its IUPAC name is 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.

Molecular Properties

• Compound Name: 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
• PubChem CID: 157499654
• Molecular Formula: C104H116Cl3F4N15O3
• Molecular Weight: 1806.52 g/mol
• Exact Mass: 1803.84
• IUPAC Name: 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
• SMILES: Cc1cc(-c2ccccc2Cl)c2nc(N3CCCCC3)n(Cc3cc(C)c(F)c(C)c3)c2c1.Cc1cc(-c2ccccc2Cl)c2nc(NCC3CNC3)n(Cc3cc(C)c(F)c(C)c3)c2c1.Cc1cc(Cn2c(N3CCCCC3)nc3c(C(N)C(=O)O)cc(Cl)cc32)cc(C)c1F.Cc1cc(OC2CCCC2)c2nc(N3CCNCC3)n(Cc3cc(C)c(F)c(C)c3)c2c1
• InChI: InChI=1S/C28H29ClFN3.C27H28ClFN4.C26H33FN4O.C23H26ClFN4O2/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;1-16-8-22(21-6-4-5-7-23(21)28)26-24(9-16)33(27(32-26)31-14-20-12-30-13-20)15-19-10-17(2)25(29)18(3)11-19;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;1-13-8-15(9-14(2)19(13)25)12-29-18-11-16(24)10-17(20(26)22(30)31)21(18)27-23(29)28-6-4-3-5-7-28/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;8-11,20H,3-7,12,26H2,1-2H3,(H,30,31)
• InChIKey: BYGIRQXVPRPUMI-UHFFFAOYSA-N
• XLogP: 23.01
• TPSA: 189.64 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 17
• Rotatable Bonds: 20
• Heavy Atoms: 129
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1806.52
LogP ≤ 5	23.01
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	17

Frequently Asked Questions

What is the IUPAC name of 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?

The IUPAC name of 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) is 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.

What is the SMILES notation for 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?

The canonical SMILES for 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 is Cc1cc(-c2ccccc2Cl)c2nc(N3CCCCC3)n(Cc3cc(C)c(F)c(C)c3)c2c1.Cc1cc(-c2ccccc2Cl)c2nc(NCC3CNC3)n(Cc3cc(C)c(F)c(C)c3)c2c1.Cc1cc(Cn2c(N3CCCCC3)nc3c(C(N)C(=O)O)cc(Cl)cc32)cc(C)c1F.Cc1cc(OC2CCCC2)c2nc(N3CCNCC3)n(Cc3cc(C)c(F)c(C)c3)c2c1.

What is the InChIKey of 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?

The InChIKey is BYGIRQXVPRPUMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29ClFN3.C27H28ClFN4.C26H33FN4O.C23H26ClFN4O2/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;1-16-8-22(21-6-4-5-7-23(21)28)26-24(9-16)33(27(32-26)31-14-20-12-30-13-20)15-19-10-17(2)25(29)18(3)11-19;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;1-13-8-15(9-14(2)19(13)25)12-29-18-11-16(24)10-17(20(26)22(30)31)21(18)27-23(29)28-6-4-3-5-7-28/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;8-11,20H,3-7,12,26H2,1-2H3,(H,30,31).

What are the key properties of 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?

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 has a molecular weight of 1806.52 g/mol, XLogP of 23.01, 20 rotatable bonds, 5 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for 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 is sourced from PubChem (CID 157499654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).