[4-(3,4-dichlorobenzoyl)piperazin-1-yl]-[(3S)-1-[(1-ethylbenzimidazol-2-yl)methyl]piperidin-3-yl]methanone

C27H31Cl2N5O2 — CID 124830643

About [4-(3,4-dichlorobenzoyl)piperazin-1-yl]-[(3S)-1-[(1-ethylbenzimidazol-2-yl)methyl]piperidin-3-yl]methanone

[4-(3,4-dichlorobenzoyl)piperazin-1-yl]-[(3S)-1-[(1-ethylbenzimidazol-2-yl)methyl]piperidin-3-yl]methanone (PubChem CID 124830643) has the molecular formula C27H31Cl2N5O2 and a molecular weight of 528.48 g/mol. Its IUPAC name is [4-(3,4-dichlorobenzoyl)piperazin-1-yl]-[(3S)-1-[(1-ethylbenzimidazol-2-yl)methyl]piperidin-3-yl]methanone.

Molecular Properties

• Compound Name: [4-(3,4-dichlorobenzoyl)piperazin-1-yl]-[(3S)-1-[(1-ethylbenzimidazol-2-yl)methyl]piperidin-3-yl]methanone
• PubChem CID: 124830643
• Molecular Formula: C27H31Cl2N5O2
• Molecular Weight: 528.48 g/mol
• Exact Mass: 527.19
• IUPAC Name: [4-(3,4-dichlorobenzoyl)piperazin-1-yl]-[(3S)-1-[(1-ethylbenzimidazol-2-yl)methyl]piperidin-3-yl]methanone
• SMILES: CCn1c(CN2CCC[C@H](C(=O)N3CCN(C(=O)c4ccc(Cl)c(Cl)c4)CC3)C2)nc2ccccc21
• InChI: InChI=1S/C27H31Cl2N5O2/c1-2-34-24-8-4-3-7-23(24)30-25(34)18-31-11-5-6-20(17-31)27(36)33-14-12-32(13-15-33)26(35)19-9-10-21(28)22(29)16-19/h3-4,7-10,16,20H,2,5-6,11-15,17-18H2,1H3/t20-/m0/s1
• InChIKey: DZODBGWNTUMCFI-FQEVSTJZSA-N
• XLogP: 4.56
• TPSA: 61.68 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	528.48
LogP ≤ 5	4.56
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of [4-(3,4-dichlorobenzoyl)piperazin-1-yl]-[(3S)-1-[(1-ethylbenzimidazol-2-yl)methyl]piperidin-3-yl]methanone (CID 124830643) is [4-(3,4-dichlorobenzoyl)piperazin-1-yl]-[(3S)-1-[(1-ethylbenzimidazol-2-yl)methyl]piperidin-3-yl]methanone.

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

The canonical SMILES for [4-(3,4-dichlorobenzoyl)piperazin-1-yl]-[(3S)-1-[(1-ethylbenzimidazol-2-yl)methyl]piperidin-3-yl]methanone is CCn1c(CN2CCC[C@H](C(=O)N3CCN(C(=O)c4ccc(Cl)c(Cl)c4)CC3)C2)nc2ccccc21.

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

The InChIKey is DZODBGWNTUMCFI-FQEVSTJZSA-N. The full InChI is InChI=1S/C27H31Cl2N5O2/c1-2-34-24-8-4-3-7-23(24)30-25(34)18-31-11-5-6-20(17-31)27(36)33-14-12-32(13-15-33)26(35)19-9-10-21(28)22(29)16-19/h3-4,7-10,16,20H,2,5-6,11-15,17-18H2,1H3/t20-/m0/s1.

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

[4-(3,4-dichlorobenzoyl)piperazin-1-yl]-[(3S)-1-[(1-ethylbenzimidazol-2-yl)methyl]piperidin-3-yl]methanone has a molecular weight of 528.48 g/mol, XLogP of 4.56, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [4-(3,4-dichlorobenzoyl)piperazin-1-yl]-[(3S)-1-[(1-ethylbenzimidazol-2-yl)methyl]piperidin-3-yl]methanone is sourced from PubChem (CID 124830643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).