[4-(4-fluoro-2-nitroanilino)piperidin-1-yl]-(furan-3-yl)methanone

C16H16FN3O4 — CID 31660157

IUPAC[4-(4-fluoro-2-nitroanilino)piperidin-1-yl]-(furan-3-yl)methanone
SMILESO=C(c1ccoc1)N1CCC(Nc2ccc(F)cc2[N+](=O)[O-])CC1
InChIInChI=1S/C16H16FN3O4/c17-12-1-2-14(15(9-12)20(22)23)18-13-3-6-19(7-4-13)16(21)11-5-8-24-10-11/h1-2,5,8-10,13,18H,3-4,6-7H2
InChIKeyLPGJFRCABJFKMI-UHFFFAOYSA-N
MW333.32 g/mol
LogP3.04
Rot. Bonds4

About [4-(4-fluoro-2-nitroanilino)piperidin-1-yl]-(furan-3-yl)methanone

[4-(4-fluoro-2-nitroanilino)piperidin-1-yl]-(furan-3-yl)methanone (PubChem CID 31660157) has the molecular formula C16H16FN3O4 and a molecular weight of 333.32 g/mol. Its IUPAC name is [4-(4-fluoro-2-nitroanilino)piperidin-1-yl]-(furan-3-yl)methanone.

Molecular Properties

Compound Name[4-(4-fluoro-2-nitroanilino)piperidin-1-yl]-(furan-3-yl)methanone
PubChem CID31660157
Molecular FormulaC16H16FN3O4
Molecular Weight333.32 g/mol
Exact Mass333.11
IUPAC Name[4-(4-fluoro-2-nitroanilino)piperidin-1-yl]-(furan-3-yl)methanone
SMILESO=C(c1ccoc1)N1CCC(Nc2ccc(F)cc2[N+](=O)[O-])CC1
InChIInChI=1S/C16H16FN3O4/c17-12-1-2-14(15(9-12)20(22)23)18-13-3-6-19(7-4-13)16(21)11-5-8-24-10-11/h1-2,5,8-10,13,18H,3-4,6-7H2
InChIKeyLPGJFRCABJFKMI-UHFFFAOYSA-N
XLogP3.04
TPSA88.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.32
LogP ≤ 53.04
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

(4-aminopiperidin-1-yl)-[4-(cyclopropylamino)-3-nitrophenyl]methanone;hydrochloride
CID 119374093
[4-(4-methyl-2-nitroanilino)piperidin-1-yl]-(4-methylphenyl)methanone
CID 133389526
furan-3-yl-[4-(3-methoxy-4-nitroanilino)piperidin-1-yl]methanone
CID 71998100
[4-(cyclopropylamino)-3-nitrophenyl]-(4-methylpiperazin-1-yl)methanone
CID 9314973
N-cyclohexyl-4-fluoro-2-nitroaniline
CID 12793832
[4-(cyclopropylamino)-3-nitrophenyl]-[4-(2-fluorophenyl)piperazin-1-yl]methanone
CID 26590612
4-fluoro-N-[1-[4-(methylamino)-3-nitrobenzoyl]piperidin-4-yl]benzamide
CID 32507530
[4-(cyclopropylamino)-3-nitrophenyl]-[4-[(R)-hydroxy(phenyl)methyl]piperidin-1-yl]methanone
CID 31057857
1-[4-(cyclopropylamino)-3-nitrobenzoyl]pyrrolidine-3-carboxylic acid
CID 119354190
[4-(cyclopropylamino)-3-nitrophenyl]-[4-(ethylaminomethyl)piperidin-1-yl]methanone;hydrochloride
CID 119645510
[4-(4-chlorophenyl)piperazin-1-yl]-[4-(cyclopropylamino)-3-nitrophenyl]methanone
CID 52724340
[4-(furan-3-carbonyl)piperazin-1-yl]-(4-methyl-3-nitrophenyl)methanone
CID 32528473

Frequently Asked Questions

What is the IUPAC name of [4-(4-fluoro-2-nitroanilino)piperidin-1-yl]-(furan-3-yl)methanone?
The IUPAC name of [4-(4-fluoro-2-nitroanilino)piperidin-1-yl]-(furan-3-yl)methanone (CID 31660157) is [4-(4-fluoro-2-nitroanilino)piperidin-1-yl]-(furan-3-yl)methanone.
What is the SMILES notation for [4-(4-fluoro-2-nitroanilino)piperidin-1-yl]-(furan-3-yl)methanone?
The canonical SMILES for [4-(4-fluoro-2-nitroanilino)piperidin-1-yl]-(furan-3-yl)methanone is O=C(c1ccoc1)N1CCC(Nc2ccc(F)cc2[N+](=O)[O-])CC1.
What is the InChIKey of [4-(4-fluoro-2-nitroanilino)piperidin-1-yl]-(furan-3-yl)methanone?
The InChIKey is LPGJFRCABJFKMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16FN3O4/c17-12-1-2-14(15(9-12)20(22)23)18-13-3-6-19(7-4-13)16(21)11-5-8-24-10-11/h1-2,5,8-10,13,18H,3-4,6-7H2.
What are the key properties of [4-(4-fluoro-2-nitroanilino)piperidin-1-yl]-(furan-3-yl)methanone?
[4-(4-fluoro-2-nitroanilino)piperidin-1-yl]-(furan-3-yl)methanone has a molecular weight of 333.32 g/mol, XLogP of 3.04, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(4-fluoro-2-nitroanilino)piperidin-1-yl]-(furan-3-yl)methanone is sourced from PubChem (CID 31660157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).