N-[[1-[[3-(3,5-dichlorophenyl)-5-[(4-pyridin-4-ylpiperazin-1-yl)methyl]phenyl]methyl]piperidin-4-yl]methyl]formamide

C30H35Cl2N5O — CID 176957056

About N-[[1-[[3-(3,5-dichlorophenyl)-5-[(4-pyridin-4-ylpiperazin-1-yl)methyl]phenyl]methyl]piperidin-4-yl]methyl]formamide

N-[[1-[[3-(3,5-dichlorophenyl)-5-[(4-pyridin-4-ylpiperazin-1-yl)methyl]phenyl]methyl]piperidin-4-yl]methyl]formamide (PubChem CID 176957056) has the molecular formula C30H35Cl2N5O and a molecular weight of 552.55 g/mol. Its IUPAC name is N-[[1-[[3-(3,5-dichlorophenyl)-5-[(4-pyridin-4-ylpiperazin-1-yl)methyl]phenyl]methyl]piperidin-4-yl]methyl]formamide.

Molecular Properties

• Compound Name: N-[[1-[[3-(3,5-dichlorophenyl)-5-[(4-pyridin-4-ylpiperazin-1-yl)methyl]phenyl]methyl]piperidin-4-yl]methyl]formamide
• PubChem CID: 176957056
• Molecular Formula: C30H35Cl2N5O
• Molecular Weight: 552.55 g/mol
• Exact Mass: 551.22
• IUPAC Name: N-[[1-[[3-(3,5-dichlorophenyl)-5-[(4-pyridin-4-ylpiperazin-1-yl)methyl]phenyl]methyl]piperidin-4-yl]methyl]formamide
• SMILES: O=CNCC1CCN(Cc2cc(CN3CCN(c4ccncc4)CC3)cc(-c3cc(Cl)cc(Cl)c3)c2)CC1
• InChI: InChI=1S/C30H35Cl2N5O/c31-28-16-27(17-29(32)18-28)26-14-24(20-35-7-3-23(4-8-35)19-34-22-38)13-25(15-26)21-36-9-11-37(12-10-36)30-1-5-33-6-2-30/h1-2,5-6,13-18,22-23H,3-4,7-12,19-21H2,(H,34,38)
• InChIKey: DTXGXRXQPXJFCG-UHFFFAOYSA-N
• XLogP: 5.34
• TPSA: 51.71 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	552.55
LogP ≤ 5	5.34
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[[1-[[3-(3,5-dichlorophenyl)-5-[(4-pyridin-4-ylpiperazin-1-yl)methyl]phenyl]methyl]piperidin-4-yl]methyl]formamide?

The IUPAC name of N-[[1-[[3-(3,5-dichlorophenyl)-5-[(4-pyridin-4-ylpiperazin-1-yl)methyl]phenyl]methyl]piperidin-4-yl]methyl]formamide (CID 176957056) is N-[[1-[[3-(3,5-dichlorophenyl)-5-[(4-pyridin-4-ylpiperazin-1-yl)methyl]phenyl]methyl]piperidin-4-yl]methyl]formamide.

What is the SMILES notation for N-[[1-[[3-(3,5-dichlorophenyl)-5-[(4-pyridin-4-ylpiperazin-1-yl)methyl]phenyl]methyl]piperidin-4-yl]methyl]formamide?

The canonical SMILES for N-[[1-[[3-(3,5-dichlorophenyl)-5-[(4-pyridin-4-ylpiperazin-1-yl)methyl]phenyl]methyl]piperidin-4-yl]methyl]formamide is O=CNCC1CCN(Cc2cc(CN3CCN(c4ccncc4)CC3)cc(-c3cc(Cl)cc(Cl)c3)c2)CC1.

What is the InChIKey of N-[[1-[[3-(3,5-dichlorophenyl)-5-[(4-pyridin-4-ylpiperazin-1-yl)methyl]phenyl]methyl]piperidin-4-yl]methyl]formamide?

The InChIKey is DTXGXRXQPXJFCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H35Cl2N5O/c31-28-16-27(17-29(32)18-28)26-14-24(20-35-7-3-23(4-8-35)19-34-22-38)13-25(15-26)21-36-9-11-37(12-10-36)30-1-5-33-6-2-30/h1-2,5-6,13-18,22-23H,3-4,7-12,19-21H2,(H,34,38).

What are the key properties of N-[[1-[[3-(3,5-dichlorophenyl)-5-[(4-pyridin-4-ylpiperazin-1-yl)methyl]phenyl]methyl]piperidin-4-yl]methyl]formamide?

N-[[1-[[3-(3,5-dichlorophenyl)-5-[(4-pyridin-4-ylpiperazin-1-yl)methyl]phenyl]methyl]piperidin-4-yl]methyl]formamide has a molecular weight of 552.55 g/mol, XLogP of 5.34, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[1-[[3-(3,5-dichlorophenyl)-5-[(4-pyridin-4-ylpiperazin-1-yl)methyl]phenyl]methyl]piperidin-4-yl]methyl]formamide is sourced from PubChem (CID 176957056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).