3-fluoro-N-[1-(2-fluorobenzoyl)piperidin-4-yl]-4-methyl-5-nitrobenzamide

C20H19F2N3O4 — CID 55838280

IUPAC3-fluoro-N-[1-(2-fluorobenzoyl)piperidin-4-yl]-4-methyl-5-nitrobenzamide
SMILESCc1c(F)cc(C(=O)NC2CCN(C(=O)c3ccccc3F)CC2)cc1[N+](=O)[O-]
InChIInChI=1S/C20H19F2N3O4/c1-12-17(22)10-13(11-18(12)25(28)29)19(26)23-14-6-8-24(9-7-14)20(27)15-4-2-3-5-16(15)21/h2-5,10-11,14H,6-9H2,1H3,(H,23,26)
InChIKeyRIVFSPMLQULIDN-UHFFFAOYSA-N
MW403.39 g/mol
LogP3.22
Rot. Bonds4

About 3-fluoro-N-[1-(2-fluorobenzoyl)piperidin-4-yl]-4-methyl-5-nitrobenzamide

3-fluoro-N-[1-(2-fluorobenzoyl)piperidin-4-yl]-4-methyl-5-nitrobenzamide (PubChem CID 55838280) has the molecular formula C20H19F2N3O4 and a molecular weight of 403.39 g/mol. Its IUPAC name is 3-fluoro-N-[1-(2-fluorobenzoyl)piperidin-4-yl]-4-methyl-5-nitrobenzamide.

Molecular Properties

Compound Name3-fluoro-N-[1-(2-fluorobenzoyl)piperidin-4-yl]-4-methyl-5-nitrobenzamide
PubChem CID55838280
Molecular FormulaC20H19F2N3O4
Molecular Weight403.39 g/mol
Exact Mass403.13
IUPAC Name3-fluoro-N-[1-(2-fluorobenzoyl)piperidin-4-yl]-4-methyl-5-nitrobenzamide
SMILESCc1c(F)cc(C(=O)NC2CCN(C(=O)c3ccccc3F)CC2)cc1[N+](=O)[O-]
InChIInChI=1S/C20H19F2N3O4/c1-12-17(22)10-13(11-18(12)25(28)29)19(26)23-14-6-8-24(9-7-14)20(27)15-4-2-3-5-16(15)21/h2-5,10-11,14H,6-9H2,1H3,(H,23,26)
InChIKeyRIVFSPMLQULIDN-UHFFFAOYSA-N
XLogP3.22
TPSA92.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.39
LogP ≤ 53.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

(2-fluorophenyl)-[4-(4-methyl-3,5-dinitrobenzoyl)-1,4-diazepan-1-yl]methanone
CID 78851286
4-methyl-3,5-dinitro-N-(1-phenylpiperidin-4-yl)benzamide
CID 86830350
4-amino-N-[1-(2-fluorobenzoyl)piperidin-4-yl]benzamide;hydrochloride
CID 119710955
N-[1-(2-fluorobenzoyl)piperidin-4-yl]-2,3-dimethylquinoxaline-6-carboxamide
CID 108554387
2-amino-N-[1-(2-fluorobenzoyl)piperidin-4-yl]benzamide
CID 119944331
N-[1-(2-fluorobenzoyl)piperidin-4-yl]-4-pyrrol-1-ylbenzamide
CID 108554779
2-fluoro-N-[1-(2-hydroxybenzoyl)piperidin-4-yl]benzamide
CID 108549339
2-[4-[(2-fluorobenzoyl)amino]piperidine-1-carbonyl]benzoic acid
CID 113083297
5-methyl-N-[1-(2-nitrobenzoyl)piperidin-4-yl]furan-2-carboxamide
CID 49358828
ethyl [4-[[1-(2-fluorobenzoyl)piperidin-4-yl]carbamoyl]phenyl] carbonate
CID 108548597
[4-(2-fluorobenzoyl)-1,4-diazepan-1-yl]-(2-methyl-3-nitrophenyl)methanone
CID 78849846
N-[1-(3,5-dihydroxybenzoyl)piperidin-4-yl]-2-fluorobenzamide
CID 108549393

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-N-[1-(2-fluorobenzoyl)piperidin-4-yl]-4-methyl-5-nitrobenzamide?
The IUPAC name of 3-fluoro-N-[1-(2-fluorobenzoyl)piperidin-4-yl]-4-methyl-5-nitrobenzamide (CID 55838280) is 3-fluoro-N-[1-(2-fluorobenzoyl)piperidin-4-yl]-4-methyl-5-nitrobenzamide.
What is the SMILES notation for 3-fluoro-N-[1-(2-fluorobenzoyl)piperidin-4-yl]-4-methyl-5-nitrobenzamide?
The canonical SMILES for 3-fluoro-N-[1-(2-fluorobenzoyl)piperidin-4-yl]-4-methyl-5-nitrobenzamide is Cc1c(F)cc(C(=O)NC2CCN(C(=O)c3ccccc3F)CC2)cc1[N+](=O)[O-].
What is the InChIKey of 3-fluoro-N-[1-(2-fluorobenzoyl)piperidin-4-yl]-4-methyl-5-nitrobenzamide?
The InChIKey is RIVFSPMLQULIDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19F2N3O4/c1-12-17(22)10-13(11-18(12)25(28)29)19(26)23-14-6-8-24(9-7-14)20(27)15-4-2-3-5-16(15)21/h2-5,10-11,14H,6-9H2,1H3,(H,23,26).
What are the key properties of 3-fluoro-N-[1-(2-fluorobenzoyl)piperidin-4-yl]-4-methyl-5-nitrobenzamide?
3-fluoro-N-[1-(2-fluorobenzoyl)piperidin-4-yl]-4-methyl-5-nitrobenzamide has a molecular weight of 403.39 g/mol, XLogP of 3.22, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-N-[1-(2-fluorobenzoyl)piperidin-4-yl]-4-methyl-5-nitrobenzamide is sourced from PubChem (CID 55838280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).