(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

C104H127Cl2F4N19O — CID 158619891

About (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

(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 (PubChem CID 158619891) has the molecular formula C104H127Cl2F4N19O and a molecular weight of 1806.19 g/mol. Its IUPAC name is (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.

Molecular Properties

• Compound Name: (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
• PubChem CID: 158619891
• Molecular Formula: C104H127Cl2F4N19O
• Molecular Weight: 1806.19 g/mol
• Exact Mass: 1803.98
• IUPAC Name: (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
• SMILES: Cc1cc(-c2ccc(CN)cc2)c2nc(N3CCNCC3)n(Cc3cc(C)c(F)c(C)c3)c2c1.Cc1cc(N2CCNCC2)c2nc(N3CCCCC3)n(Cc3cc(C)c(F)c(C)c3)c2c1.Cc1cc(OCCN2CCCC2)c2nc(N3CCNCC3)n(Cc3cc(C)c(F)c(C)c3)c2c1.N[C@H](c1cc(Cl)cc2c1nc(N1CCCCC1)n2Cc1ccc(F)c(Cl)c1)C1CC1
• InChI: InChI=1S/C28H32FN5.C27H36FN5O.C26H34FN5.C23H25Cl2FN4/c1-18-12-24(23-6-4-21(16-30)5-7-23)27-25(13-18)34(28(32-27)33-10-8-31-9-11-33)17-22-14-19(2)26(29)20(3)15-22;1-19-14-23-26(24(15-19)34-13-12-31-8-4-5-9-31)30-27(32-10-6-29-7-11-32)33(23)18-22-16-20(2)25(28)21(3)17-22;1-18-13-22(30-11-7-28-8-12-30)25-23(14-18)32(26(29-25)31-9-5-4-6-10-31)17-21-15-19(2)24(27)20(3)16-21;24-16-11-17(21(27)15-5-6-15)22-20(12-16)30(13-14-4-7-19(26)18(25)10-14)23(28-22)29-8-2-1-3-9-29/h4-7,12-15,31H,8-11,16-17,30H2,1-3H3;14-17,29H,4-13,18H2,1-3H3;13-16,28H,4-12,17H2,1-3H3;4,7,10-12,15,21H,1-3,5-6,8-9,13,27H2/t;;;21-/m...0/s1
• InChIKey: HXWCIUFVIPJZJV-ZXQTVNINSA-N
• XLogP: 19.20
• TPSA: 188.08 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 20
• Rotatable Bonds: 21
• Heavy Atoms: 130
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1806.19
LogP ≤ 5	19.20
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	20

Frequently Asked Questions

What is the IUPAC name of (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?

The IUPAC name of (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) is (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.

What is the SMILES notation for (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?

The canonical SMILES for (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 is Cc1cc(-c2ccc(CN)cc2)c2nc(N3CCNCC3)n(Cc3cc(C)c(F)c(C)c3)c2c1.Cc1cc(N2CCNCC2)c2nc(N3CCCCC3)n(Cc3cc(C)c(F)c(C)c3)c2c1.Cc1cc(OCCN2CCCC2)c2nc(N3CCNCC3)n(Cc3cc(C)c(F)c(C)c3)c2c1.N[C@H](c1cc(Cl)cc2c1nc(N1CCCCC1)n2Cc1ccc(F)c(Cl)c1)C1CC1.

What is the InChIKey of (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?

The InChIKey is HXWCIUFVIPJZJV-ZXQTVNINSA-N. The full InChI is InChI=1S/C28H32FN5.C27H36FN5O.C26H34FN5.C23H25Cl2FN4/c1-18-12-24(23-6-4-21(16-30)5-7-23)27-25(13-18)34(28(32-27)33-10-8-31-9-11-33)17-22-14-19(2)26(29)20(3)15-22;1-19-14-23-26(24(15-19)34-13-12-31-8-4-5-9-31)30-27(32-10-6-29-7-11-32)33(23)18-22-16-20(2)25(28)21(3)17-22;1-18-13-22(30-11-7-28-8-12-30)25-23(14-18)32(26(29-25)31-9-5-4-6-10-31)17-21-15-19(2)24(27)20(3)16-21;24-16-11-17(21(27)15-5-6-15)22-20(12-16)30(13-14-4-7-19(26)18(25)10-14)23(28-22)29-8-2-1-3-9-29/h4-7,12-15,31H,8-11,16-17,30H2,1-3H3;14-17,29H,4-13,18H2,1-3H3;13-16,28H,4-12,17H2,1-3H3;4,7,10-12,15,21H,1-3,5-6,8-9,13,27H2/t;;;21-/m...0/s1.

What are the key properties of (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?

(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 has a molecular weight of 1806.19 g/mol, XLogP of 19.20, 21 rotatable bonds, 5 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for (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 is sourced from PubChem (CID 158619891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).