1-[5-chloro-2-[4-[3-(2-methylpropyl)imidazolidin-3-ium-1-yl]phenyl]phenyl]-3-[5-(difluoromethyl)-4-methylpyrazol-1-yl]piperidine;formic acid

C30H39ClF2N5O2+ — CID 170611571

About 1-[5-chloro-2-[4-[3-(2-methylpropyl)imidazolidin-3-ium-1-yl]phenyl]phenyl]-3-[5-(difluoromethyl)-4-methylpyrazol-1-yl]piperidine;formic acid

1-[5-chloro-2-[4-[3-(2-methylpropyl)imidazolidin-3-ium-1-yl]phenyl]phenyl]-3-[5-(difluoromethyl)-4-methylpyrazol-1-yl]piperidine;formic acid (PubChem CID 170611571) has the molecular formula C30H39ClF2N5O2+ and a molecular weight of 575.12 g/mol. Its IUPAC name is 1-[5-chloro-2-[4-[3-(2-methylpropyl)imidazolidin-3-ium-1-yl]phenyl]phenyl]-3-[5-(difluoromethyl)-4-methylpyrazol-1-yl]piperidine;formic acid.

Molecular Properties

• Compound Name: 1-[5-chloro-2-[4-[3-(2-methylpropyl)imidazolidin-3-ium-1-yl]phenyl]phenyl]-3-[5-(difluoromethyl)-4-methylpyrazol-1-yl]piperidine;formic acid
• PubChem CID: 170611571
• Molecular Formula: C30H39ClF2N5O2+
• Molecular Weight: 575.12 g/mol
• Exact Mass: 574.28
• IUPAC Name: 1-[5-chloro-2-[4-[3-(2-methylpropyl)imidazolidin-3-ium-1-yl]phenyl]phenyl]-3-[5-(difluoromethyl)-4-methylpyrazol-1-yl]piperidine;formic acid
• SMILES: Cc1cnn(C2CCCN(c3cc(Cl)ccc3-c3ccc(N4CC[NH+](CC(C)C)C4)cc3)C2)c1C(F)F.O=CO
• InChI: InChI=1S/C29H36ClF2N5.CH2O2/c1-20(2)17-34-13-14-36(19-34)24-9-6-22(7-10-24)26-11-8-23(30)15-27(26)35-12-4-5-25(18-35)37-28(29(31)32)21(3)16-33-37;2-1-3/h6-11,15-16,20,25,29H,4-5,12-14,17-19H2,1-3H3;1H,(H,2,3)/p+1
• InChIKey: XZXUTSZMGRFLFB-UHFFFAOYSA-O
• XLogP: 5.31
• TPSA: 66.04 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	575.12
LogP ≤ 5	5.31
H-Bond Donors ≤ 5	2
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 1-[5-chloro-2-[4-[3-(2-methylpropyl)imidazolidin-3-ium-1-yl]phenyl]phenyl]-3-[5-(difluoromethyl)-4-methylpyrazol-1-yl]piperidine;formic acid?

The IUPAC name of 1-[5-chloro-2-[4-[3-(2-methylpropyl)imidazolidin-3-ium-1-yl]phenyl]phenyl]-3-[5-(difluoromethyl)-4-methylpyrazol-1-yl]piperidine;formic acid (CID 170611571) is 1-[5-chloro-2-[4-[3-(2-methylpropyl)imidazolidin-3-ium-1-yl]phenyl]phenyl]-3-[5-(difluoromethyl)-4-methylpyrazol-1-yl]piperidine;formic acid.

What is the SMILES notation for 1-[5-chloro-2-[4-[3-(2-methylpropyl)imidazolidin-3-ium-1-yl]phenyl]phenyl]-3-[5-(difluoromethyl)-4-methylpyrazol-1-yl]piperidine;formic acid?

The canonical SMILES for 1-[5-chloro-2-[4-[3-(2-methylpropyl)imidazolidin-3-ium-1-yl]phenyl]phenyl]-3-[5-(difluoromethyl)-4-methylpyrazol-1-yl]piperidine;formic acid is Cc1cnn(C2CCCN(c3cc(Cl)ccc3-c3ccc(N4CC[NH+](CC(C)C)C4)cc3)C2)c1C(F)F.O=CO.

What is the InChIKey of 1-[5-chloro-2-[4-[3-(2-methylpropyl)imidazolidin-3-ium-1-yl]phenyl]phenyl]-3-[5-(difluoromethyl)-4-methylpyrazol-1-yl]piperidine;formic acid?

The InChIKey is XZXUTSZMGRFLFB-UHFFFAOYSA-O. The full InChI is InChI=1S/C29H36ClF2N5.CH2O2/c1-20(2)17-34-13-14-36(19-34)24-9-6-22(7-10-24)26-11-8-23(30)15-27(26)35-12-4-5-25(18-35)37-28(29(31)32)21(3)16-33-37;2-1-3/h6-11,15-16,20,25,29H,4-5,12-14,17-19H2,1-3H3;1H,(H,2,3)/p+1.

What are the key properties of 1-[5-chloro-2-[4-[3-(2-methylpropyl)imidazolidin-3-ium-1-yl]phenyl]phenyl]-3-[5-(difluoromethyl)-4-methylpyrazol-1-yl]piperidine;formic acid?

1-[5-chloro-2-[4-[3-(2-methylpropyl)imidazolidin-3-ium-1-yl]phenyl]phenyl]-3-[5-(difluoromethyl)-4-methylpyrazol-1-yl]piperidine;formic acid has a molecular weight of 575.12 g/mol, XLogP of 5.31, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[5-chloro-2-[4-[3-(2-methylpropyl)imidazolidin-3-ium-1-yl]phenyl]phenyl]-3-[5-(difluoromethyl)-4-methylpyrazol-1-yl]piperidine;formic acid is sourced from PubChem (CID 170611571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).