(4-fluorophenyl)-[1-[5-nitro-6-[N-(triazol-1-yl)anilino]pyrimidin-4-yl]piperidin-4-yl]methanone

C24H21FN8O3 — CID 91107110

IUPAC(4-fluorophenyl)-[1-[5-nitro-6-[N-(triazol-1-yl)anilino]pyrimidin-4-yl]piperidin-4-yl]methanone
SMILESO=C(c1ccc(F)cc1)C1CCN(c2ncnc(N(c3ccccc3)n3ccnn3)c2[N+](=O)[O-])CC1
InChIInChI=1S/C24H21FN8O3/c25-19-8-6-17(7-9-19)22(34)18-10-13-30(14-11-18)23-21(33(35)36)24(27-16-26-23)32(31-15-12-28-29-31)20-4-2-1-3-5-20/h1-9,12,15-16,18H,10-11,13-14H2
InChIKeyRZURQKOWXUQXMP-UHFFFAOYSA-N
MW488.48 g/mol
LogP3.82
Rot. Bonds7

About (4-fluorophenyl)-[1-[5-nitro-6-[N-(triazol-1-yl)anilino]pyrimidin-4-yl]piperidin-4-yl]methanone

(4-fluorophenyl)-[1-[5-nitro-6-[N-(triazol-1-yl)anilino]pyrimidin-4-yl]piperidin-4-yl]methanone (PubChem CID 91107110) has the molecular formula C24H21FN8O3 and a molecular weight of 488.48 g/mol. Its IUPAC name is (4-fluorophenyl)-[1-[5-nitro-6-[N-(triazol-1-yl)anilino]pyrimidin-4-yl]piperidin-4-yl]methanone.

Molecular Properties

Compound Name(4-fluorophenyl)-[1-[5-nitro-6-[N-(triazol-1-yl)anilino]pyrimidin-4-yl]piperidin-4-yl]methanone
PubChem CID91107110
Molecular FormulaC24H21FN8O3
Molecular Weight488.48 g/mol
Exact Mass488.17
IUPAC Name(4-fluorophenyl)-[1-[5-nitro-6-[N-(triazol-1-yl)anilino]pyrimidin-4-yl]piperidin-4-yl]methanone
SMILESO=C(c1ccc(F)cc1)C1CCN(c2ncnc(N(c3ccccc3)n3ccnn3)c2[N+](=O)[O-])CC1
InChIInChI=1S/C24H21FN8O3/c25-19-8-6-17(7-9-19)22(34)18-10-13-30(14-11-18)23-21(33(35)36)24(27-16-26-23)32(31-15-12-28-29-31)20-4-2-1-3-5-20/h1-9,12,15-16,18H,10-11,13-14H2
InChIKeyRZURQKOWXUQXMP-UHFFFAOYSA-N
XLogP3.82
TPSA123.18 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.48
LogP ≤ 53.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

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

1-[6-[4-(4-fluorophenyl)piperazin-1-yl]-5-nitropyrimidin-4-yl]piperidine-4-carboxylic acid
CID 22538510
ethyl 1-[6-[N-(benzenesulfonyl)anilino]-5-nitropyrimidin-4-yl]piperidine-4-carboxylate
CID 67117437
N-methyl-5-nitro-N-phenyl-6-piperidin-1-ylpyrimidin-4-amine
CID 23489359
1-[6-[butyl(methyl)amino]-5-nitropyrimidin-4-yl]piperidine-4-carboxylic acid
CID 23491857
ethyl 1-[5-nitro-6-(N-pentan-2-ylanilino)pyrimidin-4-yl]piperidine-4-carboxylate
CID 91336843
1-(5-nitro-6-phenoxypyrimidin-4-yl)piperidine-4-carboxylic acid
CID 22537397
[1-[6-[benzyl(1,3-dioxol-4-yl)amino]-5-nitropyrimidin-4-yl]piperidin-4-yl]-(4-fluorophenyl)methanone;4-[4-[6-[4-(2-methylpropoxymethyl)piperidin-1-yl]-5-nitropyrimidin-4-yl]oxyphenyl]butan-2-one
CID 87795984
N,N-dibenzyl-6-(4-methylpiperidin-1-yl)-5-nitropyrimidin-4-amine
CID 23488279
methyl 1-[5-nitro-6-(4-phenyldiazenylanilino)pyrimidin-4-yl]piperidine-4-carboxylate
CID 22529128
methyl 1-[6-(2-fluoroanilino)-5-nitropyrimidin-4-yl]piperidine-4-carboxylate
CID 22527757
ethyl [1-[6-(2-fluoro-N-methylanilino)-5-nitropyrimidin-4-yl]piperidin-4-yl] carbonate
CID 69377157
2-[cyanomethyl-[6-[4-(4-fluorophenyl)piperazin-1-yl]-5-nitropyrimidin-4-yl]amino]acetonitrile
CID 23493399

Frequently Asked Questions

What is the IUPAC name of (4-fluorophenyl)-[1-[5-nitro-6-[N-(triazol-1-yl)anilino]pyrimidin-4-yl]piperidin-4-yl]methanone?
The IUPAC name of (4-fluorophenyl)-[1-[5-nitro-6-[N-(triazol-1-yl)anilino]pyrimidin-4-yl]piperidin-4-yl]methanone (CID 91107110) is (4-fluorophenyl)-[1-[5-nitro-6-[N-(triazol-1-yl)anilino]pyrimidin-4-yl]piperidin-4-yl]methanone.
What is the SMILES notation for (4-fluorophenyl)-[1-[5-nitro-6-[N-(triazol-1-yl)anilino]pyrimidin-4-yl]piperidin-4-yl]methanone?
The canonical SMILES for (4-fluorophenyl)-[1-[5-nitro-6-[N-(triazol-1-yl)anilino]pyrimidin-4-yl]piperidin-4-yl]methanone is O=C(c1ccc(F)cc1)C1CCN(c2ncnc(N(c3ccccc3)n3ccnn3)c2[N+](=O)[O-])CC1.
What is the InChIKey of (4-fluorophenyl)-[1-[5-nitro-6-[N-(triazol-1-yl)anilino]pyrimidin-4-yl]piperidin-4-yl]methanone?
The InChIKey is RZURQKOWXUQXMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21FN8O3/c25-19-8-6-17(7-9-19)22(34)18-10-13-30(14-11-18)23-21(33(35)36)24(27-16-26-23)32(31-15-12-28-29-31)20-4-2-1-3-5-20/h1-9,12,15-16,18H,10-11,13-14H2.
What are the key properties of (4-fluorophenyl)-[1-[5-nitro-6-[N-(triazol-1-yl)anilino]pyrimidin-4-yl]piperidin-4-yl]methanone?
(4-fluorophenyl)-[1-[5-nitro-6-[N-(triazol-1-yl)anilino]pyrimidin-4-yl]piperidin-4-yl]methanone has a molecular weight of 488.48 g/mol, XLogP of 3.82, 7 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (4-fluorophenyl)-[1-[5-nitro-6-[N-(triazol-1-yl)anilino]pyrimidin-4-yl]piperidin-4-yl]methanone is sourced from PubChem (CID 91107110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).