N-[[2-fluoro-5-[4-[[4-[5-(trifluoromethyl)piperidin-2-yl]piperazin-1-yl]methyl]pyrazolidin-3-yl]cyclohexyl]methyl]formamide

C22H38F4N6O — CID 140544458

About N-[[2-fluoro-5-[4-[[4-[5-(trifluoromethyl)piperidin-2-yl]piperazin-1-yl]methyl]pyrazolidin-3-yl]cyclohexyl]methyl]formamide

N-[[2-fluoro-5-[4-[[4-[5-(trifluoromethyl)piperidin-2-yl]piperazin-1-yl]methyl]pyrazolidin-3-yl]cyclohexyl]methyl]formamide (PubChem CID 140544458) has the molecular formula C22H38F4N6O and a molecular weight of 478.58 g/mol. Its IUPAC name is N-[[2-fluoro-5-[4-[[4-[5-(trifluoromethyl)piperidin-2-yl]piperazin-1-yl]methyl]pyrazolidin-3-yl]cyclohexyl]methyl]formamide.

Molecular Properties

• Compound Name: N-[[2-fluoro-5-[4-[[4-[5-(trifluoromethyl)piperidin-2-yl]piperazin-1-yl]methyl]pyrazolidin-3-yl]cyclohexyl]methyl]formamide
• PubChem CID: 140544458
• Molecular Formula: C22H38F4N6O
• Molecular Weight: 478.58 g/mol
• Exact Mass: 478.30
• IUPAC Name: N-[[2-fluoro-5-[4-[[4-[5-(trifluoromethyl)piperidin-2-yl]piperazin-1-yl]methyl]pyrazolidin-3-yl]cyclohexyl]methyl]formamide
• SMILES: O=CNCC1CC(C2NNCC2CN2CCN(C3CCC(C(F)(F)F)CN3)CC2)CCC1F
• InChI: InChI=1S/C22H38F4N6O/c23-19-3-1-15(9-16(19)10-27-14-33)21-17(11-29-30-21)13-31-5-7-32(8-6-31)20-4-2-18(12-28-20)22(24,25)26/h14-21,28-30H,1-13H2,(H,27,33)
• InChIKey: LHQYZHZLATWKMH-UHFFFAOYSA-N
• XLogP: 1.09
• TPSA: 71.67 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	478.58
LogP ≤ 5	1.09
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[[2-fluoro-5-[4-[[4-[5-(trifluoromethyl)piperidin-2-yl]piperazin-1-yl]methyl]pyrazolidin-3-yl]cyclohexyl]methyl]formamide?

The IUPAC name of N-[[2-fluoro-5-[4-[[4-[5-(trifluoromethyl)piperidin-2-yl]piperazin-1-yl]methyl]pyrazolidin-3-yl]cyclohexyl]methyl]formamide (CID 140544458) is N-[[2-fluoro-5-[4-[[4-[5-(trifluoromethyl)piperidin-2-yl]piperazin-1-yl]methyl]pyrazolidin-3-yl]cyclohexyl]methyl]formamide.

What is the SMILES notation for N-[[2-fluoro-5-[4-[[4-[5-(trifluoromethyl)piperidin-2-yl]piperazin-1-yl]methyl]pyrazolidin-3-yl]cyclohexyl]methyl]formamide?

The canonical SMILES for N-[[2-fluoro-5-[4-[[4-[5-(trifluoromethyl)piperidin-2-yl]piperazin-1-yl]methyl]pyrazolidin-3-yl]cyclohexyl]methyl]formamide is O=CNCC1CC(C2NNCC2CN2CCN(C3CCC(C(F)(F)F)CN3)CC2)CCC1F.

What is the InChIKey of N-[[2-fluoro-5-[4-[[4-[5-(trifluoromethyl)piperidin-2-yl]piperazin-1-yl]methyl]pyrazolidin-3-yl]cyclohexyl]methyl]formamide?

The InChIKey is LHQYZHZLATWKMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H38F4N6O/c23-19-3-1-15(9-16(19)10-27-14-33)21-17(11-29-30-21)13-31-5-7-32(8-6-31)20-4-2-18(12-28-20)22(24,25)26/h14-21,28-30H,1-13H2,(H,27,33).

What are the key properties of N-[[2-fluoro-5-[4-[[4-[5-(trifluoromethyl)piperidin-2-yl]piperazin-1-yl]methyl]pyrazolidin-3-yl]cyclohexyl]methyl]formamide?

N-[[2-fluoro-5-[4-[[4-[5-(trifluoromethyl)piperidin-2-yl]piperazin-1-yl]methyl]pyrazolidin-3-yl]cyclohexyl]methyl]formamide has a molecular weight of 478.58 g/mol, XLogP of 1.09, 7 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[2-fluoro-5-[4-[[4-[5-(trifluoromethyl)piperidin-2-yl]piperazin-1-yl]methyl]pyrazolidin-3-yl]cyclohexyl]methyl]formamide is sourced from PubChem (CID 140544458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).