1-(4-anilino-3-nitrobenzoyl)-N-[2-(2-fluorophenyl)ethyl]piperidine-4-carboxamide

C27H27FN4O4 — CID 55848788

IUPAC1-(4-anilino-3-nitrobenzoyl)-N-[2-(2-fluorophenyl)ethyl]piperidine-4-carboxamide
SMILESO=C(NCCc1ccccc1F)C1CCN(C(=O)c2ccc(Nc3ccccc3)c([N+](=O)[O-])c2)CC1
InChIInChI=1S/C27H27FN4O4/c28-23-9-5-4-6-19(23)12-15-29-26(33)20-13-16-31(17-14-20)27(34)21-10-11-24(25(18-21)32(35)36)30-22-7-2-1-3-8-22/h1-11,18,20,30H,12-17H2,(H,29,33)
InChIKeyWUAXBACTTIFGHS-UHFFFAOYSA-N
MW490.54 g/mol
LogP4.69
Rot. Bonds8

About 1-(4-anilino-3-nitrobenzoyl)-N-[2-(2-fluorophenyl)ethyl]piperidine-4-carboxamide

1-(4-anilino-3-nitrobenzoyl)-N-[2-(2-fluorophenyl)ethyl]piperidine-4-carboxamide (PubChem CID 55848788) has the molecular formula C27H27FN4O4 and a molecular weight of 490.54 g/mol. Its IUPAC name is 1-(4-anilino-3-nitrobenzoyl)-N-[2-(2-fluorophenyl)ethyl]piperidine-4-carboxamide.

Molecular Properties

Compound Name1-(4-anilino-3-nitrobenzoyl)-N-[2-(2-fluorophenyl)ethyl]piperidine-4-carboxamide
PubChem CID55848788
Molecular FormulaC27H27FN4O4
Molecular Weight490.54 g/mol
Exact Mass490.20
IUPAC Name1-(4-anilino-3-nitrobenzoyl)-N-[2-(2-fluorophenyl)ethyl]piperidine-4-carboxamide
SMILESO=C(NCCc1ccccc1F)C1CCN(C(=O)c2ccc(Nc3ccccc3)c([N+](=O)[O-])c2)CC1
InChIInChI=1S/C27H27FN4O4/c28-23-9-5-4-6-19(23)12-15-29-26(33)20-13-16-31(17-14-20)27(34)21-10-11-24(25(18-21)32(35)36)30-22-7-2-1-3-8-22/h1-11,18,20,30H,12-17H2,(H,29,33)
InChIKeyWUAXBACTTIFGHS-UHFFFAOYSA-N
XLogP4.69
TPSA104.58 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.54
LogP ≤ 54.69
H-Bond Donors ≤ 52
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-[2-(2-fluorophenyl)ethyl]-1-(3-nitrobenzoyl)piperidine-4-carboxamide
CID 55779155
[1-(4-anilino-3-nitrobenzoyl)piperidin-4-yl]-pyrrolidin-1-ylmethanone
CID 36802674
N-[2-(2-fluorophenyl)ethyl]-1-(4-phenoxybenzoyl)piperidine-4-carboxamide
CID 55779298
(4-anilino-3-nitrophenyl)-[4-(methylamino)piperidin-1-yl]methanone
CID 119562685
1-[3-(2,2-dimethylpropanoylamino)benzoyl]-N-[2-(2-fluorophenyl)ethyl]piperidine-4-carboxamide
CID 55779153
1-(5-chloro-2-fluorobenzoyl)-N-[2-(2-fluorophenyl)ethyl]piperidine-4-carboxamide
CID 55779052
1-acetyl-N-[2-(2-fluorophenyl)ethyl]piperidine-4-carboxamide
CID 9268566
N-[2-(2-fluorophenyl)ethyl]-1-[3-(2-nitrophenyl)prop-2-enoyl]piperidine-4-carboxamide
CID 55779276
1-(cyclopropanecarbonyl)-N-[2-(2-fluorophenyl)ethyl]piperidine-4-carboxamide
CID 39713860
N-[2-(2-fluorophenyl)ethyl]-1-[2-[(3-nitrobenzoyl)amino]acetyl]piperidine-4-carboxamide
CID 55848032
2-[4-(4-anilino-3-nitrobenzoyl)piperazin-1-yl]-N-cyclopropylacetamide
CID 39633776
(4-anilino-3-nitrophenyl)-(3,9-diazabicyclo[4.2.1]nonan-3-yl)methanone;hydrochloride
CID 119637991

Frequently Asked Questions

What is the IUPAC name of 1-(4-anilino-3-nitrobenzoyl)-N-[2-(2-fluorophenyl)ethyl]piperidine-4-carboxamide?
The IUPAC name of 1-(4-anilino-3-nitrobenzoyl)-N-[2-(2-fluorophenyl)ethyl]piperidine-4-carboxamide (CID 55848788) is 1-(4-anilino-3-nitrobenzoyl)-N-[2-(2-fluorophenyl)ethyl]piperidine-4-carboxamide.
What is the SMILES notation for 1-(4-anilino-3-nitrobenzoyl)-N-[2-(2-fluorophenyl)ethyl]piperidine-4-carboxamide?
The canonical SMILES for 1-(4-anilino-3-nitrobenzoyl)-N-[2-(2-fluorophenyl)ethyl]piperidine-4-carboxamide is O=C(NCCc1ccccc1F)C1CCN(C(=O)c2ccc(Nc3ccccc3)c([N+](=O)[O-])c2)CC1.
What is the InChIKey of 1-(4-anilino-3-nitrobenzoyl)-N-[2-(2-fluorophenyl)ethyl]piperidine-4-carboxamide?
The InChIKey is WUAXBACTTIFGHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27FN4O4/c28-23-9-5-4-6-19(23)12-15-29-26(33)20-13-16-31(17-14-20)27(34)21-10-11-24(25(18-21)32(35)36)30-22-7-2-1-3-8-22/h1-11,18,20,30H,12-17H2,(H,29,33).
What are the key properties of 1-(4-anilino-3-nitrobenzoyl)-N-[2-(2-fluorophenyl)ethyl]piperidine-4-carboxamide?
1-(4-anilino-3-nitrobenzoyl)-N-[2-(2-fluorophenyl)ethyl]piperidine-4-carboxamide has a molecular weight of 490.54 g/mol, XLogP of 4.69, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-anilino-3-nitrobenzoyl)-N-[2-(2-fluorophenyl)ethyl]piperidine-4-carboxamide is sourced from PubChem (CID 55848788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).