5-chloro-N-[(3-fluorophenyl)methyl]-6-[4-[1-[(4-nitrophenyl)methyl]piperidin-4-yl]piperazin-1-yl]pyridine-3-carboxamide

C29H32ClFN6O3 — CID 59427754

About 5-chloro-N-[(3-fluorophenyl)methyl]-6-[4-[1-[(4-nitrophenyl)methyl]piperidin-4-yl]piperazin-1-yl]pyridine-3-carboxamide

5-chloro-N-[(3-fluorophenyl)methyl]-6-[4-[1-[(4-nitrophenyl)methyl]piperidin-4-yl]piperazin-1-yl]pyridine-3-carboxamide (PubChem CID 59427754) has the molecular formula C29H32ClFN6O3 and a molecular weight of 567.07 g/mol. Its IUPAC name is 5-chloro-N-[(3-fluorophenyl)methyl]-6-[4-[1-[(4-nitrophenyl)methyl]piperidin-4-yl]piperazin-1-yl]pyridine-3-carboxamide.

Molecular Properties

• Compound Name: 5-chloro-N-[(3-fluorophenyl)methyl]-6-[4-[1-[(4-nitrophenyl)methyl]piperidin-4-yl]piperazin-1-yl]pyridine-3-carboxamide
• PubChem CID: 59427754
• Molecular Formula: C29H32ClFN6O3
• Molecular Weight: 567.07 g/mol
• Exact Mass: 566.22
• IUPAC Name: 5-chloro-N-[(3-fluorophenyl)methyl]-6-[4-[1-[(4-nitrophenyl)methyl]piperidin-4-yl]piperazin-1-yl]pyridine-3-carboxamide
• SMILES: O=C(NCc1cccc(F)c1)c1cnc(N2CCN(C3CCN(Cc4ccc([N+](=O)[O-])cc4)CC3)CC2)c(Cl)c1
• InChI: InChI=1S/C29H32ClFN6O3/c30-27-17-23(29(38)33-18-22-2-1-3-24(31)16-22)19-32-28(27)36-14-12-35(13-15-36)25-8-10-34(11-9-25)20-21-4-6-26(7-5-21)37(39)40/h1-7,16-17,19,25H,8-15,18,20H2,(H,33,38)
• InChIKey: AVESYFNERDRHDD-UHFFFAOYSA-N
• XLogP: 4.50
• TPSA: 94.85 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	567.07
LogP ≤ 5	4.50
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-chloro-N-[(3-fluorophenyl)methyl]-6-[4-[1-[(4-nitrophenyl)methyl]piperidin-4-yl]piperazin-1-yl]pyridine-3-carboxamide?

The IUPAC name of 5-chloro-N-[(3-fluorophenyl)methyl]-6-[4-[1-[(4-nitrophenyl)methyl]piperidin-4-yl]piperazin-1-yl]pyridine-3-carboxamide (CID 59427754) is 5-chloro-N-[(3-fluorophenyl)methyl]-6-[4-[1-[(4-nitrophenyl)methyl]piperidin-4-yl]piperazin-1-yl]pyridine-3-carboxamide.

What is the SMILES notation for 5-chloro-N-[(3-fluorophenyl)methyl]-6-[4-[1-[(4-nitrophenyl)methyl]piperidin-4-yl]piperazin-1-yl]pyridine-3-carboxamide?

The canonical SMILES for 5-chloro-N-[(3-fluorophenyl)methyl]-6-[4-[1-[(4-nitrophenyl)methyl]piperidin-4-yl]piperazin-1-yl]pyridine-3-carboxamide is O=C(NCc1cccc(F)c1)c1cnc(N2CCN(C3CCN(Cc4ccc([N+](=O)[O-])cc4)CC3)CC2)c(Cl)c1.

What is the InChIKey of 5-chloro-N-[(3-fluorophenyl)methyl]-6-[4-[1-[(4-nitrophenyl)methyl]piperidin-4-yl]piperazin-1-yl]pyridine-3-carboxamide?

The InChIKey is AVESYFNERDRHDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32ClFN6O3/c30-27-17-23(29(38)33-18-22-2-1-3-24(31)16-22)19-32-28(27)36-14-12-35(13-15-36)25-8-10-34(11-9-25)20-21-4-6-26(7-5-21)37(39)40/h1-7,16-17,19,25H,8-15,18,20H2,(H,33,38).

What are the key properties of 5-chloro-N-[(3-fluorophenyl)methyl]-6-[4-[1-[(4-nitrophenyl)methyl]piperidin-4-yl]piperazin-1-yl]pyridine-3-carboxamide?

5-chloro-N-[(3-fluorophenyl)methyl]-6-[4-[1-[(4-nitrophenyl)methyl]piperidin-4-yl]piperazin-1-yl]pyridine-3-carboxamide has a molecular weight of 567.07 g/mol, XLogP of 4.50, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-chloro-N-[(3-fluorophenyl)methyl]-6-[4-[1-[(4-nitrophenyl)methyl]piperidin-4-yl]piperazin-1-yl]pyridine-3-carboxamide is sourced from PubChem (CID 59427754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).