N-[4-(4-fluoro-3-nitroanilino)-4-oxobutyl]adamantane-1-carboxamide

C21H26FN3O4 — CID 9404952

IUPACN-[4-(4-fluoro-3-nitroanilino)-4-oxobutyl]adamantane-1-carboxamide
SMILESO=C(CCCNC(=O)C12CC3CC(CC(C3)C1)C2)Nc1ccc(F)c([N+](=O)[O-])c1
InChIInChI=1S/C21H26FN3O4/c22-17-4-3-16(9-18(17)25(28)29)24-19(26)2-1-5-23-20(27)21-10-13-6-14(11-21)8-15(7-13)12-21/h3-4,9,13-15H,1-2,5-8,10-12H2,(H,23,27)(H,24,26)
InChIKeyFFCDKVHIUMGYAM-UHFFFAOYSA-N
MW403.45 g/mol
LogP3.79
Rot. Bonds7

About N-[4-(4-fluoro-3-nitroanilino)-4-oxobutyl]adamantane-1-carboxamide

N-[4-(4-fluoro-3-nitroanilino)-4-oxobutyl]adamantane-1-carboxamide (PubChem CID 9404952) has the molecular formula C21H26FN3O4 and a molecular weight of 403.45 g/mol. Its IUPAC name is N-[4-(4-fluoro-3-nitroanilino)-4-oxobutyl]adamantane-1-carboxamide.

Molecular Properties

Compound NameN-[4-(4-fluoro-3-nitroanilino)-4-oxobutyl]adamantane-1-carboxamide
PubChem CID9404952
Molecular FormulaC21H26FN3O4
Molecular Weight403.45 g/mol
Exact Mass403.19
IUPAC NameN-[4-(4-fluoro-3-nitroanilino)-4-oxobutyl]adamantane-1-carboxamide
SMILESO=C(CCCNC(=O)C12CC3CC(CC(C3)C1)C2)Nc1ccc(F)c([N+](=O)[O-])c1
InChIInChI=1S/C21H26FN3O4/c22-17-4-3-16(9-18(17)25(28)29)24-19(26)2-1-5-23-20(27)21-10-13-6-14(11-21)8-15(7-13)12-21/h3-4,9,13-15H,1-2,5-8,10-12H2,(H,23,27)(H,24,26)
InChIKeyFFCDKVHIUMGYAM-UHFFFAOYSA-N
XLogP3.79
TPSA101.34 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.45
LogP ≤ 53.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[4-(3-fluoro-4-methylanilino)-4-oxobutyl]adamantane-1-carboxamide
CID 9427529
N,N'-bis(4-fluoro-3-nitrophenyl)pentanediamide
CID 4303961
N-[4-(3-chloro-4-methylanilino)-4-oxobutyl]adamantane-1-carboxamide
CID 9395723
N-(4-fluoro-3-nitrophenyl)-5-hydroxypentanamide
CID 79198639
N-[4-(3-ethylanilino)-4-oxobutyl]adamantane-1-carboxamide
CID 9397326
4-cyclohexyl-N-(4-fluoro-3-nitrophenyl)butanamide
CID 2687981
N-[4-(5-chloro-2-methylanilino)-4-oxobutyl]adamantane-1-carboxamide
CID 9398365
3-cyclopentyl-N-(4-fluoro-3-nitrophenyl)propanamide
CID 874154
N-[3-[2-(4-nitroanilino)ethylamino]-3-oxopropyl]adamantane-1-carboxamide
CID 9308931
N-[3-(4-fluoro-3-nitroanilino)-3-oxopropyl]-2,2-dimethylpropanamide
CID 33172062
2-(2-bicyclo[2.2.1]heptanyl)-N-(4-fluoro-3-nitrophenyl)acetamide
CID 51163873
2-cyclohexyl-N-(4-fluoro-3-nitrophenyl)acetamide
CID 4784963

Frequently Asked Questions

What is the IUPAC name of N-[4-(4-fluoro-3-nitroanilino)-4-oxobutyl]adamantane-1-carboxamide?
The IUPAC name of N-[4-(4-fluoro-3-nitroanilino)-4-oxobutyl]adamantane-1-carboxamide (CID 9404952) is N-[4-(4-fluoro-3-nitroanilino)-4-oxobutyl]adamantane-1-carboxamide.
What is the SMILES notation for N-[4-(4-fluoro-3-nitroanilino)-4-oxobutyl]adamantane-1-carboxamide?
The canonical SMILES for N-[4-(4-fluoro-3-nitroanilino)-4-oxobutyl]adamantane-1-carboxamide is O=C(CCCNC(=O)C12CC3CC(CC(C3)C1)C2)Nc1ccc(F)c([N+](=O)[O-])c1.
What is the InChIKey of N-[4-(4-fluoro-3-nitroanilino)-4-oxobutyl]adamantane-1-carboxamide?
The InChIKey is FFCDKVHIUMGYAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26FN3O4/c22-17-4-3-16(9-18(17)25(28)29)24-19(26)2-1-5-23-20(27)21-10-13-6-14(11-21)8-15(7-13)12-21/h3-4,9,13-15H,1-2,5-8,10-12H2,(H,23,27)(H,24,26).
What are the key properties of N-[4-(4-fluoro-3-nitroanilino)-4-oxobutyl]adamantane-1-carboxamide?
N-[4-(4-fluoro-3-nitroanilino)-4-oxobutyl]adamantane-1-carboxamide has a molecular weight of 403.45 g/mol, XLogP of 3.79, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(4-fluoro-3-nitroanilino)-4-oxobutyl]adamantane-1-carboxamide is sourced from PubChem (CID 9404952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).