N-[5-[4-hydroxy-4-(2-piperazin-1-ylethyl)piperidin-1-yl]-2-pyridinyl]-1-[4-isocyano-3-(trifluoromethyl)phenyl]piperidine-4-carboxamide

C30H38F3N7O2 — CID 169319753

About N-[5-[4-hydroxy-4-(2-piperazin-1-ylethyl)piperidin-1-yl]-2-pyridinyl]-1-[4-isocyano-3-(trifluoromethyl)phenyl]piperidine-4-carboxamide

N-[5-[4-hydroxy-4-(2-piperazin-1-ylethyl)piperidin-1-yl]-2-pyridinyl]-1-[4-isocyano-3-(trifluoromethyl)phenyl]piperidine-4-carboxamide (PubChem CID 169319753) has the molecular formula C30H38F3N7O2 and a molecular weight of 585.68 g/mol. Its IUPAC name is N-[5-[4-hydroxy-4-(2-piperazin-1-ylethyl)piperidin-1-yl]-2-pyridinyl]-1-[4-isocyano-3-(trifluoromethyl)phenyl]piperidine-4-carboxamide.

Molecular Properties

• Compound Name: N-[5-[4-hydroxy-4-(2-piperazin-1-ylethyl)piperidin-1-yl]-2-pyridinyl]-1-[4-isocyano-3-(trifluoromethyl)phenyl]piperidine-4-carboxamide
• PubChem CID: 169319753
• Molecular Formula: C30H38F3N7O2
• Molecular Weight: 585.68 g/mol
• Exact Mass: 585.30
• IUPAC Name: N-[5-[4-hydroxy-4-(2-piperazin-1-ylethyl)piperidin-1-yl]-2-pyridinyl]-1-[4-isocyano-3-(trifluoromethyl)phenyl]piperidine-4-carboxamide
• SMILES: [C-]#[N+]c1ccc(N2CCC(C(=O)Nc3ccc(N4CCC(O)(CCN5CCNCC5)CC4)cn3)CC2)cc1C(F)(F)F
• InChI: InChI=1S/C30H38F3N7O2/c1-34-26-4-2-23(20-25(26)30(31,32)33)39-13-6-22(7-14-39)28(41)37-27-5-3-24(21-36-27)40-16-9-29(42,10-17-40)8-15-38-18-11-35-12-19-38/h2-5,20-22,35,42H,6-19H2,(H,36,37,41)
• InChIKey: LEUIKFZPQKSLRR-UHFFFAOYSA-N
• XLogP: 4.13
• TPSA: 88.33 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	585.68
LogP ≤ 5	4.13
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[5-[4-hydroxy-4-(2-piperazin-1-ylethyl)piperidin-1-yl]-2-pyridinyl]-1-[4-isocyano-3-(trifluoromethyl)phenyl]piperidine-4-carboxamide?

The IUPAC name of N-[5-[4-hydroxy-4-(2-piperazin-1-ylethyl)piperidin-1-yl]-2-pyridinyl]-1-[4-isocyano-3-(trifluoromethyl)phenyl]piperidine-4-carboxamide (CID 169319753) is N-[5-[4-hydroxy-4-(2-piperazin-1-ylethyl)piperidin-1-yl]-2-pyridinyl]-1-[4-isocyano-3-(trifluoromethyl)phenyl]piperidine-4-carboxamide.

What is the SMILES notation for N-[5-[4-hydroxy-4-(2-piperazin-1-ylethyl)piperidin-1-yl]-2-pyridinyl]-1-[4-isocyano-3-(trifluoromethyl)phenyl]piperidine-4-carboxamide?

The canonical SMILES for N-[5-[4-hydroxy-4-(2-piperazin-1-ylethyl)piperidin-1-yl]-2-pyridinyl]-1-[4-isocyano-3-(trifluoromethyl)phenyl]piperidine-4-carboxamide is [C-]#[N+]c1ccc(N2CCC(C(=O)Nc3ccc(N4CCC(O)(CCN5CCNCC5)CC4)cn3)CC2)cc1C(F)(F)F.

What is the InChIKey of N-[5-[4-hydroxy-4-(2-piperazin-1-ylethyl)piperidin-1-yl]-2-pyridinyl]-1-[4-isocyano-3-(trifluoromethyl)phenyl]piperidine-4-carboxamide?

The InChIKey is LEUIKFZPQKSLRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H38F3N7O2/c1-34-26-4-2-23(20-25(26)30(31,32)33)39-13-6-22(7-14-39)28(41)37-27-5-3-24(21-36-27)40-16-9-29(42,10-17-40)8-15-38-18-11-35-12-19-38/h2-5,20-22,35,42H,6-19H2,(H,36,37,41).

What are the key properties of N-[5-[4-hydroxy-4-(2-piperazin-1-ylethyl)piperidin-1-yl]-2-pyridinyl]-1-[4-isocyano-3-(trifluoromethyl)phenyl]piperidine-4-carboxamide?

N-[5-[4-hydroxy-4-(2-piperazin-1-ylethyl)piperidin-1-yl]-2-pyridinyl]-1-[4-isocyano-3-(trifluoromethyl)phenyl]piperidine-4-carboxamide has a molecular weight of 585.68 g/mol, XLogP of 4.13, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-[4-hydroxy-4-(2-piperazin-1-ylethyl)piperidin-1-yl]-2-pyridinyl]-1-[4-isocyano-3-(trifluoromethyl)phenyl]piperidine-4-carboxamide is sourced from PubChem (CID 169319753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).