[4-(4-chlorophenyl)piperazin-1-yl]-[(3S)-1-[(1-methylbenzimidazol-2-yl)methyl]piperidin-3-yl]methanone

C25H30ClN5O — CID 124803223

About [4-(4-chlorophenyl)piperazin-1-yl]-[(3S)-1-[(1-methylbenzimidazol-2-yl)methyl]piperidin-3-yl]methanone

[4-(4-chlorophenyl)piperazin-1-yl]-[(3S)-1-[(1-methylbenzimidazol-2-yl)methyl]piperidin-3-yl]methanone (PubChem CID 124803223) has the molecular formula C25H30ClN5O and a molecular weight of 452.00 g/mol. Its IUPAC name is [4-(4-chlorophenyl)piperazin-1-yl]-[(3S)-1-[(1-methylbenzimidazol-2-yl)methyl]piperidin-3-yl]methanone.

Molecular Properties

• Compound Name: [4-(4-chlorophenyl)piperazin-1-yl]-[(3S)-1-[(1-methylbenzimidazol-2-yl)methyl]piperidin-3-yl]methanone
• PubChem CID: 124803223
• Molecular Formula: C25H30ClN5O
• Molecular Weight: 452.00 g/mol
• Exact Mass: 451.21
• IUPAC Name: [4-(4-chlorophenyl)piperazin-1-yl]-[(3S)-1-[(1-methylbenzimidazol-2-yl)methyl]piperidin-3-yl]methanone
• SMILES: Cn1c(CN2CCC[C@H](C(=O)N3CCN(c4ccc(Cl)cc4)CC3)C2)nc2ccccc21
• InChI: InChI=1S/C25H30ClN5O/c1-28-23-7-3-2-6-22(23)27-24(28)18-29-12-4-5-19(17-29)25(32)31-15-13-30(14-16-31)21-10-8-20(26)9-11-21/h2-3,6-11,19H,4-5,12-18H2,1H3/t19-/m0/s1
• InChIKey: FLKPOQNKYCWOOY-IBGZPJMESA-N
• XLogP: 3.79
• TPSA: 44.61 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	452.00
LogP ≤ 5	3.79
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of [4-(4-chlorophenyl)piperazin-1-yl]-[(3S)-1-[(1-methylbenzimidazol-2-yl)methyl]piperidin-3-yl]methanone?

The IUPAC name of [4-(4-chlorophenyl)piperazin-1-yl]-[(3S)-1-[(1-methylbenzimidazol-2-yl)methyl]piperidin-3-yl]methanone (CID 124803223) is [4-(4-chlorophenyl)piperazin-1-yl]-[(3S)-1-[(1-methylbenzimidazol-2-yl)methyl]piperidin-3-yl]methanone.

What is the SMILES notation for [4-(4-chlorophenyl)piperazin-1-yl]-[(3S)-1-[(1-methylbenzimidazol-2-yl)methyl]piperidin-3-yl]methanone?

The canonical SMILES for [4-(4-chlorophenyl)piperazin-1-yl]-[(3S)-1-[(1-methylbenzimidazol-2-yl)methyl]piperidin-3-yl]methanone is Cn1c(CN2CCC[C@H](C(=O)N3CCN(c4ccc(Cl)cc4)CC3)C2)nc2ccccc21.

What is the InChIKey of [4-(4-chlorophenyl)piperazin-1-yl]-[(3S)-1-[(1-methylbenzimidazol-2-yl)methyl]piperidin-3-yl]methanone?

The InChIKey is FLKPOQNKYCWOOY-IBGZPJMESA-N. The full InChI is InChI=1S/C25H30ClN5O/c1-28-23-7-3-2-6-22(23)27-24(28)18-29-12-4-5-19(17-29)25(32)31-15-13-30(14-16-31)21-10-8-20(26)9-11-21/h2-3,6-11,19H,4-5,12-18H2,1H3/t19-/m0/s1.

What are the key properties of [4-(4-chlorophenyl)piperazin-1-yl]-[(3S)-1-[(1-methylbenzimidazol-2-yl)methyl]piperidin-3-yl]methanone?

[4-(4-chlorophenyl)piperazin-1-yl]-[(3S)-1-[(1-methylbenzimidazol-2-yl)methyl]piperidin-3-yl]methanone has a molecular weight of 452.00 g/mol, XLogP of 3.79, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [4-(4-chlorophenyl)piperazin-1-yl]-[(3S)-1-[(1-methylbenzimidazol-2-yl)methyl]piperidin-3-yl]methanone is sourced from PubChem (CID 124803223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).