1-[6-[2-(3-fluoropiperidin-1-yl)anilino]-5-nitro-2-pyridinyl]piperidin-4-ol

C21H26FN5O3 — CID 67994696

IUPAC1-[6-[2-(3-fluoropiperidin-1-yl)anilino]-5-nitro-2-pyridinyl]piperidin-4-ol
SMILESO=[N+]([O-])c1ccc(N2CCC(O)CC2)nc1Nc1ccccc1N1CCCC(F)C1
InChIInChI=1S/C21H26FN5O3/c22-15-4-3-11-26(14-15)18-6-2-1-5-17(18)23-21-19(27(29)30)7-8-20(24-21)25-12-9-16(28)10-13-25/h1-2,5-8,15-16,28H,3-4,9-14H2,(H,23,24)
InChIKeyJIGGAGFPUQWUAN-UHFFFAOYSA-N
MW415.47 g/mol
LogP3.63
Rot. Bonds5

About 1-[6-[2-(3-fluoropiperidin-1-yl)anilino]-5-nitro-2-pyridinyl]piperidin-4-ol

1-[6-[2-(3-fluoropiperidin-1-yl)anilino]-5-nitro-2-pyridinyl]piperidin-4-ol (PubChem CID 67994696) has the molecular formula C21H26FN5O3 and a molecular weight of 415.47 g/mol. Its IUPAC name is 1-[6-[2-(3-fluoropiperidin-1-yl)anilino]-5-nitro-2-pyridinyl]piperidin-4-ol.

Molecular Properties

Compound Name1-[6-[2-(3-fluoropiperidin-1-yl)anilino]-5-nitro-2-pyridinyl]piperidin-4-ol
PubChem CID67994696
Molecular FormulaC21H26FN5O3
Molecular Weight415.47 g/mol
Exact Mass415.20
IUPAC Name1-[6-[2-(3-fluoropiperidin-1-yl)anilino]-5-nitro-2-pyridinyl]piperidin-4-ol
SMILESO=[N+]([O-])c1ccc(N2CCC(O)CC2)nc1Nc1ccccc1N1CCCC(F)C1
InChIInChI=1S/C21H26FN5O3/c22-15-4-3-11-26(14-15)18-6-2-1-5-17(18)23-21-19(27(29)30)7-8-20(24-21)25-12-9-16(28)10-13-25/h1-2,5-8,15-16,28H,3-4,9-14H2,(H,23,24)
InChIKeyJIGGAGFPUQWUAN-UHFFFAOYSA-N
XLogP3.63
TPSA94.77 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.47
LogP ≤ 53.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[6-[2-(3-fluoropiperidin-1-yl)anilino]-5-nitro-2-pyridinyl]piperidin-4-ol?
The IUPAC name of 1-[6-[2-(3-fluoropiperidin-1-yl)anilino]-5-nitro-2-pyridinyl]piperidin-4-ol (CID 67994696) is 1-[6-[2-(3-fluoropiperidin-1-yl)anilino]-5-nitro-2-pyridinyl]piperidin-4-ol.
What is the SMILES notation for 1-[6-[2-(3-fluoropiperidin-1-yl)anilino]-5-nitro-2-pyridinyl]piperidin-4-ol?
The canonical SMILES for 1-[6-[2-(3-fluoropiperidin-1-yl)anilino]-5-nitro-2-pyridinyl]piperidin-4-ol is O=[N+]([O-])c1ccc(N2CCC(O)CC2)nc1Nc1ccccc1N1CCCC(F)C1.
What is the InChIKey of 1-[6-[2-(3-fluoropiperidin-1-yl)anilino]-5-nitro-2-pyridinyl]piperidin-4-ol?
The InChIKey is JIGGAGFPUQWUAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26FN5O3/c22-15-4-3-11-26(14-15)18-6-2-1-5-17(18)23-21-19(27(29)30)7-8-20(24-21)25-12-9-16(28)10-13-25/h1-2,5-8,15-16,28H,3-4,9-14H2,(H,23,24).
What are the key properties of 1-[6-[2-(3-fluoropiperidin-1-yl)anilino]-5-nitro-2-pyridinyl]piperidin-4-ol?
1-[6-[2-(3-fluoropiperidin-1-yl)anilino]-5-nitro-2-pyridinyl]piperidin-4-ol has a molecular weight of 415.47 g/mol, XLogP of 3.63, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-[2-(3-fluoropiperidin-1-yl)anilino]-5-nitro-2-pyridinyl]piperidin-4-ol is sourced from PubChem (CID 67994696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).