(3,4-dichlorophenyl)-[1-(3-fluoro-4-methyl-5-nitrobenzoyl)piperidin-4-yl]methanone

C20H17Cl2FN2O4 — CID 55951531

IUPAC(3,4-dichlorophenyl)-[1-(3-fluoro-4-methyl-5-nitrobenzoyl)piperidin-4-yl]methanone
SMILESCc1c(F)cc(C(=O)N2CCC(C(=O)c3ccc(Cl)c(Cl)c3)CC2)cc1[N+](=O)[O-]
InChIInChI=1S/C20H17Cl2FN2O4/c1-11-17(23)9-14(10-18(11)25(28)29)20(27)24-6-4-12(5-7-24)19(26)13-2-3-15(21)16(22)8-13/h2-3,8-10,12H,4-7H2,1H3
InChIKeyHRTLHRKQFUBTIA-UHFFFAOYSA-N
MW439.27 g/mol
LogP5.08
Rot. Bonds4

About (3,4-dichlorophenyl)-[1-(3-fluoro-4-methyl-5-nitrobenzoyl)piperidin-4-yl]methanone

(3,4-dichlorophenyl)-[1-(3-fluoro-4-methyl-5-nitrobenzoyl)piperidin-4-yl]methanone (PubChem CID 55951531) has the molecular formula C20H17Cl2FN2O4 and a molecular weight of 439.27 g/mol. Its IUPAC name is (3,4-dichlorophenyl)-[1-(3-fluoro-4-methyl-5-nitrobenzoyl)piperidin-4-yl]methanone.

Molecular Properties

Compound Name(3,4-dichlorophenyl)-[1-(3-fluoro-4-methyl-5-nitrobenzoyl)piperidin-4-yl]methanone
PubChem CID55951531
Molecular FormulaC20H17Cl2FN2O4
Molecular Weight439.27 g/mol
Exact Mass438.05
IUPAC Name(3,4-dichlorophenyl)-[1-(3-fluoro-4-methyl-5-nitrobenzoyl)piperidin-4-yl]methanone
SMILESCc1c(F)cc(C(=O)N2CCC(C(=O)c3ccc(Cl)c(Cl)c3)CC2)cc1[N+](=O)[O-]
InChIInChI=1S/C20H17Cl2FN2O4/c1-11-17(23)9-14(10-18(11)25(28)29)20(27)24-6-4-12(5-7-24)19(26)13-2-3-15(21)16(22)8-13/h2-3,8-10,12H,4-7H2,1H3
InChIKeyHRTLHRKQFUBTIA-UHFFFAOYSA-N
XLogP5.08
TPSA80.52 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500439.27
LogP ≤ 55.08
H-Bond Donors ≤ 50
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

[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-(3-fluoro-4-methyl-5-nitrophenyl)methanone
CID 55771389
1-(3-fluoro-4-methyl-5-nitrobenzoyl)-N-(2-methoxyphenyl)piperidine-4-carboxamide
CID 55777930
(3,4-dichlorophenyl)-[1-(3-methyl-1,2-oxazole-5-carbonyl)piperidin-4-yl]methanone
CID 51123065
2-[4-(3-fluoro-4-methyl-5-nitrobenzoyl)piperazin-1-yl]-1-(2-methylpiperidin-1-yl)ethanone
CID 55774347
(3,4-dichlorophenyl)-[1-(7-fluoro-2-methylquinoline-4-carbonyl)piperidin-4-yl]methanone
CID 55956901
3-fluoro-N-[1-(2-fluorobenzoyl)piperidin-4-yl]-4-methyl-5-nitrobenzamide
CID 55838280
4-(3-fluoro-4-methyl-5-nitrobenzoyl)-N-(3-methylphenyl)piperazine-1-carboxamide
CID 56509810
[7-(2-chlorophenyl)-1,1-dioxo-1,4-thiazepan-4-yl]-(4-methyl-3-nitrophenyl)methanone
CID 121192829
[4-(3-bromophenyl)sulfonylpiperazin-1-yl]-(3-fluoro-4-methyl-5-nitrophenyl)methanone
CID 55771240
(3,4-dichlorophenyl)-[1-[(1S,2S)-2-methylcyclopropanecarbonyl]piperidin-4-yl]methanone
CID 94796993
cyclopropyl-(3,4-dichlorophenyl)methanone
CID 19806646
(3,4-dichloro-5-nitrophenyl)-(4-ethylpiperidin-1-yl)methanone
CID 61053029

Frequently Asked Questions

What is the IUPAC name of (3,4-dichlorophenyl)-[1-(3-fluoro-4-methyl-5-nitrobenzoyl)piperidin-4-yl]methanone?
The IUPAC name of (3,4-dichlorophenyl)-[1-(3-fluoro-4-methyl-5-nitrobenzoyl)piperidin-4-yl]methanone (CID 55951531) is (3,4-dichlorophenyl)-[1-(3-fluoro-4-methyl-5-nitrobenzoyl)piperidin-4-yl]methanone.
What is the SMILES notation for (3,4-dichlorophenyl)-[1-(3-fluoro-4-methyl-5-nitrobenzoyl)piperidin-4-yl]methanone?
The canonical SMILES for (3,4-dichlorophenyl)-[1-(3-fluoro-4-methyl-5-nitrobenzoyl)piperidin-4-yl]methanone is Cc1c(F)cc(C(=O)N2CCC(C(=O)c3ccc(Cl)c(Cl)c3)CC2)cc1[N+](=O)[O-].
What is the InChIKey of (3,4-dichlorophenyl)-[1-(3-fluoro-4-methyl-5-nitrobenzoyl)piperidin-4-yl]methanone?
The InChIKey is HRTLHRKQFUBTIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17Cl2FN2O4/c1-11-17(23)9-14(10-18(11)25(28)29)20(27)24-6-4-12(5-7-24)19(26)13-2-3-15(21)16(22)8-13/h2-3,8-10,12H,4-7H2,1H3.
What are the key properties of (3,4-dichlorophenyl)-[1-(3-fluoro-4-methyl-5-nitrobenzoyl)piperidin-4-yl]methanone?
(3,4-dichlorophenyl)-[1-(3-fluoro-4-methyl-5-nitrobenzoyl)piperidin-4-yl]methanone has a molecular weight of 439.27 g/mol, XLogP of 5.08, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3,4-dichlorophenyl)-[1-(3-fluoro-4-methyl-5-nitrobenzoyl)piperidin-4-yl]methanone is sourced from PubChem (CID 55951531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).