1-[6-(3,4-difluoroanilino)-5-nitro-2-pyridinyl]piperidin-4-ol

C16H16F2N4O3 — CID 67995460

IUPAC1-[6-(3,4-difluoroanilino)-5-nitro-2-pyridinyl]piperidin-4-ol
SMILESO=[N+]([O-])c1ccc(N2CCC(O)CC2)nc1Nc1ccc(F)c(F)c1
InChIInChI=1S/C16H16F2N4O3/c17-12-2-1-10(9-13(12)18)19-16-14(22(24)25)3-4-15(20-16)21-7-5-11(23)6-8-21/h1-4,9,11,23H,5-8H2,(H,19,20)
InChIKeyXFEFMIXFTHTAMT-UHFFFAOYSA-N
MW350.33 g/mol
LogP2.97
Rot. Bonds4

About 1-[6-(3,4-difluoroanilino)-5-nitro-2-pyridinyl]piperidin-4-ol

1-[6-(3,4-difluoroanilino)-5-nitro-2-pyridinyl]piperidin-4-ol (PubChem CID 67995460) has the molecular formula C16H16F2N4O3 and a molecular weight of 350.33 g/mol. Its IUPAC name is 1-[6-(3,4-difluoroanilino)-5-nitro-2-pyridinyl]piperidin-4-ol.

Molecular Properties

Compound Name1-[6-(3,4-difluoroanilino)-5-nitro-2-pyridinyl]piperidin-4-ol
PubChem CID67995460
Molecular FormulaC16H16F2N4O3
Molecular Weight350.33 g/mol
Exact Mass350.12
IUPAC Name1-[6-(3,4-difluoroanilino)-5-nitro-2-pyridinyl]piperidin-4-ol
SMILESO=[N+]([O-])c1ccc(N2CCC(O)CC2)nc1Nc1ccc(F)c(F)c1
InChIInChI=1S/C16H16F2N4O3/c17-12-2-1-10(9-13(12)18)19-16-14(22(24)25)3-4-15(20-16)21-7-5-11(23)6-8-21/h1-4,9,11,23H,5-8H2,(H,19,20)
InChIKeyXFEFMIXFTHTAMT-UHFFFAOYSA-N
XLogP2.97
TPSA91.53 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.33
LogP ≤ 52.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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-(3,4-difluoroanilino)-5-nitro-2-pyridinyl]piperidin-4-ol?
The IUPAC name of 1-[6-(3,4-difluoroanilino)-5-nitro-2-pyridinyl]piperidin-4-ol (CID 67995460) is 1-[6-(3,4-difluoroanilino)-5-nitro-2-pyridinyl]piperidin-4-ol.
What is the SMILES notation for 1-[6-(3,4-difluoroanilino)-5-nitro-2-pyridinyl]piperidin-4-ol?
The canonical SMILES for 1-[6-(3,4-difluoroanilino)-5-nitro-2-pyridinyl]piperidin-4-ol is O=[N+]([O-])c1ccc(N2CCC(O)CC2)nc1Nc1ccc(F)c(F)c1.
What is the InChIKey of 1-[6-(3,4-difluoroanilino)-5-nitro-2-pyridinyl]piperidin-4-ol?
The InChIKey is XFEFMIXFTHTAMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16F2N4O3/c17-12-2-1-10(9-13(12)18)19-16-14(22(24)25)3-4-15(20-16)21-7-5-11(23)6-8-21/h1-4,9,11,23H,5-8H2,(H,19,20).
What are the key properties of 1-[6-(3,4-difluoroanilino)-5-nitro-2-pyridinyl]piperidin-4-ol?
1-[6-(3,4-difluoroanilino)-5-nitro-2-pyridinyl]piperidin-4-ol has a molecular weight of 350.33 g/mol, XLogP of 2.97, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-(3,4-difluoroanilino)-5-nitro-2-pyridinyl]piperidin-4-ol is sourced from PubChem (CID 67995460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).