N-[[6-chloro-1-[(3-chloro-4-fluorophenyl)methyl]-2-piperidin-1-ylbenzimidazol-4-yl]methyl]-N-ethylethanamine;1-[6-chloro-1-[(4-fluoro-3,5-dimethylphenyl)methyl]-2-piperidin-1-ylbenzimidazol-4-yl]-N-methylmethanamine;(S)-[1-[(4-fluoro-3,5-dimethylphenyl)methyl]-6-methyl-2-piperazin-1-ylbenzimidazol-4-yl]-phenylmethanamine;(1S)-1-[1-[(4-fluoro-3,5-dimethylphenyl)methyl]-6-methyl-2-piperazin-1-ylbenzimidazol-4-yl]prop-2-en-1-amine

C99H119Cl3F4N18 — CID 157141339

About N-[[6-chloro-1-[(3-chloro-4-fluorophenyl)methyl]-2-piperidin-1-ylbenzimidazol-4-yl]methyl]-N-ethylethanamine;1-[6-chloro-1-[(4-fluoro-3,5-dimethylphenyl)methyl]-2-piperidin-1-ylbenzimidazol-4-yl]-N-methylmethanamine;(S)-[1-[(4-fluoro-3,5-dimethylphenyl)methyl]-6-methyl-2-piperazin-1-ylbenzimidazol-4-yl]-phenylmethanamine;(1S)-1-[1-[(4-fluoro-3,5-dimethylphenyl)methyl]-6-methyl-2-piperazin-1-ylbenzimidazol-4-yl]prop-2-en-1-amine

N-[[6-chloro-1-[(3-chloro-4-fluorophenyl)methyl]-2-piperidin-1-ylbenzimidazol-4-yl]methyl]-N-ethylethanamine;1-[6-chloro-1-[(4-fluoro-3,5-dimethylphenyl)methyl]-2-piperidin-1-ylbenzimidazol-4-yl]-N-methylmethanamine;(S)-[1-[(4-fluoro-3,5-dimethylphenyl)methyl]-6-methyl-2-piperazin-1-ylbenzimidazol-4-yl]-phenylmethanamine;(1S)-1-[1-[(4-fluoro-3,5-dimethylphenyl)methyl]-6-methyl-2-piperazin-1-ylbenzimidazol-4-yl]prop-2-en-1-amine (PubChem CID 157141339) has the molecular formula C99H119Cl3F4N18 and a molecular weight of 1743.52 g/mol. Its IUPAC name is N-[[6-chloro-1-[(3-chloro-4-fluorophenyl)methyl]-2-piperidin-1-ylbenzimidazol-4-yl]methyl]-N-ethylethanamine;1-[6-chloro-1-[(4-fluoro-3,5-dimethylphenyl)methyl]-2-piperidin-1-ylbenzimidazol-4-yl]-N-methylmethanamine;(S)-[1-[(4-fluoro-3,5-dimethylphenyl)methyl]-6-methyl-2-piperazin-1-ylbenzimidazol-4-yl]-phenylmethanamine;(1S)-1-[1-[(4-fluoro-3,5-dimethylphenyl)methyl]-6-methyl-2-piperazin-1-ylbenzimidazol-4-yl]prop-2-en-1-amine.

Molecular Properties

• Compound Name: N-[[6-chloro-1-[(3-chloro-4-fluorophenyl)methyl]-2-piperidin-1-ylbenzimidazol-4-yl]methyl]-N-ethylethanamine;1-[6-chloro-1-[(4-fluoro-3,5-dimethylphenyl)methyl]-2-piperidin-1-ylbenzimidazol-4-yl]-N-methylmethanamine;(S)-[1-[(4-fluoro-3,5-dimethylphenyl)methyl]-6-methyl-2-piperazin-1-ylbenzimidazol-4-yl]-phenylmethanamine;(1S)-1-[1-[(4-fluoro-3,5-dimethylphenyl)methyl]-6-methyl-2-piperazin-1-ylbenzimidazol-4-yl]prop-2-en-1-amine
• PubChem CID: 157141339
• Molecular Formula: C99H119Cl3F4N18
• Molecular Weight: 1743.52 g/mol
• Exact Mass: 1740.89
• IUPAC Name: N-[[6-chloro-1-[(3-chloro-4-fluorophenyl)methyl]-2-piperidin-1-ylbenzimidazol-4-yl]methyl]-N-ethylethanamine;1-[6-chloro-1-[(4-fluoro-3,5-dimethylphenyl)methyl]-2-piperidin-1-ylbenzimidazol-4-yl]-N-methylmethanamine;(S)-[1-[(4-fluoro-3,5-dimethylphenyl)methyl]-6-methyl-2-piperazin-1-ylbenzimidazol-4-yl]-phenylmethanamine;(1S)-1-[1-[(4-fluoro-3,5-dimethylphenyl)methyl]-6-methyl-2-piperazin-1-ylbenzimidazol-4-yl]prop-2-en-1-amine
• SMILES: C=C[C@H](N)c1cc(C)cc2c1nc(N1CCNCC1)n2Cc1cc(C)c(F)c(C)c1.CCN(CC)Cc1cc(Cl)cc2c1nc(N1CCCCC1)n2Cc1ccc(F)c(Cl)c1.CNCc1cc(Cl)cc2c1nc(N1CCCCC1)n2Cc1cc(C)c(F)c(C)c1.Cc1cc([C@@H](N)c2ccccc2)c2nc(N3CCNCC3)n(Cc3cc(C)c(F)c(C)c3)c2c1
• InChI: InChI=1S/C28H32FN5.C24H29Cl2FN4.C24H30FN5.C23H28ClFN4/c1-18-13-23(26(30)22-7-5-4-6-8-22)27-24(14-18)34(28(32-27)33-11-9-31-10-12-33)17-21-15-19(2)25(29)20(3)16-21;1-3-29(4-2)16-18-13-19(25)14-22-23(18)28-24(30-10-6-5-7-11-30)31(22)15-17-8-9-21(27)20(26)12-17;1-5-20(26)19-10-15(2)11-21-23(19)28-24(29-8-6-27-7-9-29)30(21)14-18-12-16(3)22(25)17(4)13-18;1-15-9-17(10-16(2)21(15)25)14-29-20-12-19(24)11-18(13-26-3)22(20)27-23(29)28-7-5-4-6-8-28/h4-8,13-16,26,31H,9-12,17,30H2,1-3H3;8-9,12-14H,3-7,10-11,15-16H2,1-2H3;5,10-13,20,27H,1,6-9,14,26H2,2-4H3;9-12,26H,4-8,13-14H2,1-3H3/t26-;;20-;/m0.0./s1
• InChIKey: AKFLYHVUZORXRK-TZQGRORQSA-N
• XLogP: 19.92
• TPSA: 175.61 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 18
• Rotatable Bonds: 22
• Heavy Atoms: 124
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1743.52
LogP ≤ 5	19.92
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[[6-chloro-1-[(3-chloro-4-fluorophenyl)methyl]-2-piperidin-1-ylbenzimidazol-4-yl]methyl]-N-ethylethanamine;1-[6-chloro-1-[(4-fluoro-3,5-dimethylphenyl)methyl]-2-piperidin-1-ylbenzimidazol-4-yl]-N-methylmethanamine;(S)-[1-[(4-fluoro-3,5-dimethylphenyl)methyl]-6-methyl-2-piperazin-1-ylbenzimidazol-4-yl]-phenylmethanamine;(1S)-1-[1-[(4-fluoro-3,5-dimethylphenyl)methyl]-6-methyl-2-piperazin-1-ylbenzimidazol-4-yl]prop-2-en-1-amine?

The IUPAC name of N-[[6-chloro-1-[(3-chloro-4-fluorophenyl)methyl]-2-piperidin-1-ylbenzimidazol-4-yl]methyl]-N-ethylethanamine;1-[6-chloro-1-[(4-fluoro-3,5-dimethylphenyl)methyl]-2-piperidin-1-ylbenzimidazol-4-yl]-N-methylmethanamine;(S)-[1-[(4-fluoro-3,5-dimethylphenyl)methyl]-6-methyl-2-piperazin-1-ylbenzimidazol-4-yl]-phenylmethanamine;(1S)-1-[1-[(4-fluoro-3,5-dimethylphenyl)methyl]-6-methyl-2-piperazin-1-ylbenzimidazol-4-yl]prop-2-en-1-amine (CID 157141339) is N-[[6-chloro-1-[(3-chloro-4-fluorophenyl)methyl]-2-piperidin-1-ylbenzimidazol-4-yl]methyl]-N-ethylethanamine;1-[6-chloro-1-[(4-fluoro-3,5-dimethylphenyl)methyl]-2-piperidin-1-ylbenzimidazol-4-yl]-N-methylmethanamine;(S)-[1-[(4-fluoro-3,5-dimethylphenyl)methyl]-6-methyl-2-piperazin-1-ylbenzimidazol-4-yl]-phenylmethanamine;(1S)-1-[1-[(4-fluoro-3,5-dimethylphenyl)methyl]-6-methyl-2-piperazin-1-ylbenzimidazol-4-yl]prop-2-en-1-amine.

What is the SMILES notation for N-[[6-chloro-1-[(3-chloro-4-fluorophenyl)methyl]-2-piperidin-1-ylbenzimidazol-4-yl]methyl]-N-ethylethanamine;1-[6-chloro-1-[(4-fluoro-3,5-dimethylphenyl)methyl]-2-piperidin-1-ylbenzimidazol-4-yl]-N-methylmethanamine;(S)-[1-[(4-fluoro-3,5-dimethylphenyl)methyl]-6-methyl-2-piperazin-1-ylbenzimidazol-4-yl]-phenylmethanamine;(1S)-1-[1-[(4-fluoro-3,5-dimethylphenyl)methyl]-6-methyl-2-piperazin-1-ylbenzimidazol-4-yl]prop-2-en-1-amine?

The canonical SMILES for N-[[6-chloro-1-[(3-chloro-4-fluorophenyl)methyl]-2-piperidin-1-ylbenzimidazol-4-yl]methyl]-N-ethylethanamine;1-[6-chloro-1-[(4-fluoro-3,5-dimethylphenyl)methyl]-2-piperidin-1-ylbenzimidazol-4-yl]-N-methylmethanamine;(S)-[1-[(4-fluoro-3,5-dimethylphenyl)methyl]-6-methyl-2-piperazin-1-ylbenzimidazol-4-yl]-phenylmethanamine;(1S)-1-[1-[(4-fluoro-3,5-dimethylphenyl)methyl]-6-methyl-2-piperazin-1-ylbenzimidazol-4-yl]prop-2-en-1-amine is C=C[C@H](N)c1cc(C)cc2c1nc(N1CCNCC1)n2Cc1cc(C)c(F)c(C)c1.CCN(CC)Cc1cc(Cl)cc2c1nc(N1CCCCC1)n2Cc1ccc(F)c(Cl)c1.CNCc1cc(Cl)cc2c1nc(N1CCCCC1)n2Cc1cc(C)c(F)c(C)c1.Cc1cc([C@@H](N)c2ccccc2)c2nc(N3CCNCC3)n(Cc3cc(C)c(F)c(C)c3)c2c1.

What is the InChIKey of N-[[6-chloro-1-[(3-chloro-4-fluorophenyl)methyl]-2-piperidin-1-ylbenzimidazol-4-yl]methyl]-N-ethylethanamine;1-[6-chloro-1-[(4-fluoro-3,5-dimethylphenyl)methyl]-2-piperidin-1-ylbenzimidazol-4-yl]-N-methylmethanamine;(S)-[1-[(4-fluoro-3,5-dimethylphenyl)methyl]-6-methyl-2-piperazin-1-ylbenzimidazol-4-yl]-phenylmethanamine;(1S)-1-[1-[(4-fluoro-3,5-dimethylphenyl)methyl]-6-methyl-2-piperazin-1-ylbenzimidazol-4-yl]prop-2-en-1-amine?

The InChIKey is AKFLYHVUZORXRK-TZQGRORQSA-N. The full InChI is InChI=1S/C28H32FN5.C24H29Cl2FN4.C24H30FN5.C23H28ClFN4/c1-18-13-23(26(30)22-7-5-4-6-8-22)27-24(14-18)34(28(32-27)33-11-9-31-10-12-33)17-21-15-19(2)25(29)20(3)16-21;1-3-29(4-2)16-18-13-19(25)14-22-23(18)28-24(30-10-6-5-7-11-30)31(22)15-17-8-9-21(27)20(26)12-17;1-5-20(26)19-10-15(2)11-21-23(19)28-24(29-8-6-27-7-9-29)30(21)14-18-12-16(3)22(25)17(4)13-18;1-15-9-17(10-16(2)21(15)25)14-29-20-12-19(24)11-18(13-26-3)22(20)27-23(29)28-7-5-4-6-8-28/h4-8,13-16,26,31H,9-12,17,30H2,1-3H3;8-9,12-14H,3-7,10-11,15-16H2,1-2H3;5,10-13,20,27H,1,6-9,14,26H2,2-4H3;9-12,26H,4-8,13-14H2,1-3H3/t26-;;20-;/m0.0./s1.

What are the key properties of N-[[6-chloro-1-[(3-chloro-4-fluorophenyl)methyl]-2-piperidin-1-ylbenzimidazol-4-yl]methyl]-N-ethylethanamine;1-[6-chloro-1-[(4-fluoro-3,5-dimethylphenyl)methyl]-2-piperidin-1-ylbenzimidazol-4-yl]-N-methylmethanamine;(S)-[1-[(4-fluoro-3,5-dimethylphenyl)methyl]-6-methyl-2-piperazin-1-ylbenzimidazol-4-yl]-phenylmethanamine;(1S)-1-[1-[(4-fluoro-3,5-dimethylphenyl)methyl]-6-methyl-2-piperazin-1-ylbenzimidazol-4-yl]prop-2-en-1-amine?

N-[[6-chloro-1-[(3-chloro-4-fluorophenyl)methyl]-2-piperidin-1-ylbenzimidazol-4-yl]methyl]-N-ethylethanamine;1-[6-chloro-1-[(4-fluoro-3,5-dimethylphenyl)methyl]-2-piperidin-1-ylbenzimidazol-4-yl]-N-methylmethanamine;(S)-[1-[(4-fluoro-3,5-dimethylphenyl)methyl]-6-methyl-2-piperazin-1-ylbenzimidazol-4-yl]-phenylmethanamine;(1S)-1-[1-[(4-fluoro-3,5-dimethylphenyl)methyl]-6-methyl-2-piperazin-1-ylbenzimidazol-4-yl]prop-2-en-1-amine has a molecular weight of 1743.52 g/mol, XLogP of 19.92, 22 rotatable bonds, 5 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[6-chloro-1-[(3-chloro-4-fluorophenyl)methyl]-2-piperidin-1-ylbenzimidazol-4-yl]methyl]-N-ethylethanamine;1-[6-chloro-1-[(4-fluoro-3,5-dimethylphenyl)methyl]-2-piperidin-1-ylbenzimidazol-4-yl]-N-methylmethanamine;(S)-[1-[(4-fluoro-3,5-dimethylphenyl)methyl]-6-methyl-2-piperazin-1-ylbenzimidazol-4-yl]-phenylmethanamine;(1S)-1-[1-[(4-fluoro-3,5-dimethylphenyl)methyl]-6-methyl-2-piperazin-1-ylbenzimidazol-4-yl]prop-2-en-1-amine is sourced from PubChem (CID 157141339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).