N-[6-(1-adamantyloxy)-3-pyridinyl]-2-fluoro-5-nitrobenzamide

C22H22FN3O4 — CID 58737217

IUPACN-[6-(1-adamantyloxy)-3-pyridinyl]-2-fluoro-5-nitrobenzamide
SMILESO=C(Nc1ccc(OC23CC4CC(CC(C4)C2)C3)nc1)c1cc([N+](=O)[O-])ccc1F
InChIInChI=1S/C22H22FN3O4/c23-19-3-2-17(26(28)29)8-18(19)21(27)25-16-1-4-20(24-12-16)30-22-9-13-5-14(10-22)7-15(6-13)11-22/h1-4,8,12-15H,5-7,9-11H2,(H,25,27)
InChIKeyQKWJMSPLWXMUTC-UHFFFAOYSA-N
MW411.43 g/mol
LogP4.73
Rot. Bonds5

About N-[6-(1-adamantyloxy)-3-pyridinyl]-2-fluoro-5-nitrobenzamide

N-[6-(1-adamantyloxy)-3-pyridinyl]-2-fluoro-5-nitrobenzamide (PubChem CID 58737217) has the molecular formula C22H22FN3O4 and a molecular weight of 411.43 g/mol. Its IUPAC name is N-[6-(1-adamantyloxy)-3-pyridinyl]-2-fluoro-5-nitrobenzamide.

Molecular Properties

Compound NameN-[6-(1-adamantyloxy)-3-pyridinyl]-2-fluoro-5-nitrobenzamide
PubChem CID58737217
Molecular FormulaC22H22FN3O4
Molecular Weight411.43 g/mol
Exact Mass411.16
IUPAC NameN-[6-(1-adamantyloxy)-3-pyridinyl]-2-fluoro-5-nitrobenzamide
SMILESO=C(Nc1ccc(OC23CC4CC(CC(C4)C2)C3)nc1)c1cc([N+](=O)[O-])ccc1F
InChIInChI=1S/C22H22FN3O4/c23-19-3-2-17(26(28)29)8-18(19)21(27)25-16-1-4-20(24-12-16)30-22-9-13-5-14(10-22)7-15(6-13)11-22/h1-4,8,12-15H,5-7,9-11H2,(H,25,27)
InChIKeyQKWJMSPLWXMUTC-UHFFFAOYSA-N
XLogP4.73
TPSA94.36 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.43
LogP ≤ 54.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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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Related Compounds

N-(6-amino-3-pyridinyl)-2-fluoro-5-nitrobenzamide
CID 62901689
N-(4-chlorophenyl)-2-fluoro-5-nitrobenzamide
CID 43377429
2-fluoro-N-(4-methylphenyl)-5-nitrobenzamide
CID 43377467
2-fluoro-5-nitro-N-pyridin-4-ylbenzamide
CID 43377474
2-fluoro-N-(4-iodophenyl)-5-nitrobenzamide
CID 43377569
2-chloro-N-(6-fluoro-3-pyridinyl)-5-nitrobenzamide
CID 103793429
2-fluoro-5-nitro-N-(1,2-oxazol-4-yl)benzamide
CID 62415056
2-fluoro-5-nitro-N-[4-(trifluoromethyl)phenyl]benzamide
CID 170761389
N-(4-bromo-3-chlorophenyl)-2-fluoro-5-nitrobenzamide
CID 103824688
2-chloro-N-(6-methoxy-3-pyridinyl)-4-nitrobenzamide
CID 26515816
N-[3,5-dichloro-4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]-2-fluoro-5-nitrobenzamide
CID 58737126
N-(4-fluoro-3-nitrophenyl)-2-methoxy-5-nitrobenzamide
CID 60606316

Frequently Asked Questions

What is the IUPAC name of N-[6-(1-adamantyloxy)-3-pyridinyl]-2-fluoro-5-nitrobenzamide?
The IUPAC name of N-[6-(1-adamantyloxy)-3-pyridinyl]-2-fluoro-5-nitrobenzamide (CID 58737217) is N-[6-(1-adamantyloxy)-3-pyridinyl]-2-fluoro-5-nitrobenzamide.
What is the SMILES notation for N-[6-(1-adamantyloxy)-3-pyridinyl]-2-fluoro-5-nitrobenzamide?
The canonical SMILES for N-[6-(1-adamantyloxy)-3-pyridinyl]-2-fluoro-5-nitrobenzamide is O=C(Nc1ccc(OC23CC4CC(CC(C4)C2)C3)nc1)c1cc([N+](=O)[O-])ccc1F.
What is the InChIKey of N-[6-(1-adamantyloxy)-3-pyridinyl]-2-fluoro-5-nitrobenzamide?
The InChIKey is QKWJMSPLWXMUTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22FN3O4/c23-19-3-2-17(26(28)29)8-18(19)21(27)25-16-1-4-20(24-12-16)30-22-9-13-5-14(10-22)7-15(6-13)11-22/h1-4,8,12-15H,5-7,9-11H2,(H,25,27).
What are the key properties of N-[6-(1-adamantyloxy)-3-pyridinyl]-2-fluoro-5-nitrobenzamide?
N-[6-(1-adamantyloxy)-3-pyridinyl]-2-fluoro-5-nitrobenzamide has a molecular weight of 411.43 g/mol, XLogP of 4.73, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-(1-adamantyloxy)-3-pyridinyl]-2-fluoro-5-nitrobenzamide is sourced from PubChem (CID 58737217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).