1-[6-[4-(diethylamino)-3-fluoroanilino]-5-nitro-2-pyridinyl]piperidin-4-ol

C20H26FN5O3 — CID 67995242

IUPAC1-[6-[4-(diethylamino)-3-fluoroanilino]-5-nitro-2-pyridinyl]piperidin-4-ol
SMILESCCN(CC)c1ccc(Nc2nc(N3CCC(O)CC3)ccc2[N+](=O)[O-])cc1F
InChIInChI=1S/C20H26FN5O3/c1-3-24(4-2)17-6-5-14(13-16(17)21)22-20-18(26(28)29)7-8-19(23-20)25-11-9-15(27)10-12-25/h5-8,13,15,27H,3-4,9-12H2,1-2H3,(H,22,23)
InChIKeyRWRYWFCSQJUZRP-UHFFFAOYSA-N
MW403.46 g/mol
LogP3.68
Rot. Bonds7

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

1-[6-[4-(diethylamino)-3-fluoroanilino]-5-nitro-2-pyridinyl]piperidin-4-ol (PubChem CID 67995242) has the molecular formula C20H26FN5O3 and a molecular weight of 403.46 g/mol. Its IUPAC name is 1-[6-[4-(diethylamino)-3-fluoroanilino]-5-nitro-2-pyridinyl]piperidin-4-ol.

Molecular Properties

Compound Name1-[6-[4-(diethylamino)-3-fluoroanilino]-5-nitro-2-pyridinyl]piperidin-4-ol
PubChem CID67995242
Molecular FormulaC20H26FN5O3
Molecular Weight403.46 g/mol
Exact Mass403.20
IUPAC Name1-[6-[4-(diethylamino)-3-fluoroanilino]-5-nitro-2-pyridinyl]piperidin-4-ol
SMILESCCN(CC)c1ccc(Nc2nc(N3CCC(O)CC3)ccc2[N+](=O)[O-])cc1F
InChIInChI=1S/C20H26FN5O3/c1-3-24(4-2)17-6-5-14(13-16(17)21)22-20-18(26(28)29)7-8-19(23-20)25-11-9-15(27)10-12-25/h5-8,13,15,27H,3-4,9-12H2,1-2H3,(H,22,23)
InChIKeyRWRYWFCSQJUZRP-UHFFFAOYSA-N
XLogP3.68
TPSA94.77 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.46
LogP ≤ 53.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'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-[4-(diethylamino)-3-fluoroanilino]-5-nitro-2-pyridinyl]piperidin-4-ol?
The IUPAC name of 1-[6-[4-(diethylamino)-3-fluoroanilino]-5-nitro-2-pyridinyl]piperidin-4-ol (CID 67995242) is 1-[6-[4-(diethylamino)-3-fluoroanilino]-5-nitro-2-pyridinyl]piperidin-4-ol.
What is the SMILES notation for 1-[6-[4-(diethylamino)-3-fluoroanilino]-5-nitro-2-pyridinyl]piperidin-4-ol?
The canonical SMILES for 1-[6-[4-(diethylamino)-3-fluoroanilino]-5-nitro-2-pyridinyl]piperidin-4-ol is CCN(CC)c1ccc(Nc2nc(N3CCC(O)CC3)ccc2[N+](=O)[O-])cc1F.
What is the InChIKey of 1-[6-[4-(diethylamino)-3-fluoroanilino]-5-nitro-2-pyridinyl]piperidin-4-ol?
The InChIKey is RWRYWFCSQJUZRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26FN5O3/c1-3-24(4-2)17-6-5-14(13-16(17)21)22-20-18(26(28)29)7-8-19(23-20)25-11-9-15(27)10-12-25/h5-8,13,15,27H,3-4,9-12H2,1-2H3,(H,22,23).
What are the key properties of 1-[6-[4-(diethylamino)-3-fluoroanilino]-5-nitro-2-pyridinyl]piperidin-4-ol?
1-[6-[4-(diethylamino)-3-fluoroanilino]-5-nitro-2-pyridinyl]piperidin-4-ol has a molecular weight of 403.46 g/mol, XLogP of 3.68, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-[4-(diethylamino)-3-fluoroanilino]-5-nitro-2-pyridinyl]piperidin-4-ol is sourced from PubChem (CID 67995242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).