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

C20H22FN3O5 — CID 133307998

IUPAC(3,4-dimethoxyphenyl)-[4-(3-fluoro-2-nitroanilino)piperidin-1-yl]methanone
SMILESCOc1ccc(C(=O)N2CCC(Nc3cccc(F)c3[N+](=O)[O-])CC2)cc1OC
InChIInChI=1S/C20H22FN3O5/c1-28-17-7-6-13(12-18(17)29-2)20(25)23-10-8-14(9-11-23)22-16-5-3-4-15(21)19(16)24(26)27/h3-7,12,14,22H,8-11H2,1-2H3
InChIKeyWASKXIOZINHGLM-UHFFFAOYSA-N
MW403.41 g/mol
LogP3.47
Rot. Bonds6

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

(3,4-dimethoxyphenyl)-[4-(3-fluoro-2-nitroanilino)piperidin-1-yl]methanone (PubChem CID 133307998) has the molecular formula C20H22FN3O5 and a molecular weight of 403.41 g/mol. Its IUPAC name is (3,4-dimethoxyphenyl)-[4-(3-fluoro-2-nitroanilino)piperidin-1-yl]methanone.

Molecular Properties

Compound Name(3,4-dimethoxyphenyl)-[4-(3-fluoro-2-nitroanilino)piperidin-1-yl]methanone
PubChem CID133307998
Molecular FormulaC20H22FN3O5
Molecular Weight403.41 g/mol
Exact Mass403.15
IUPAC Name(3,4-dimethoxyphenyl)-[4-(3-fluoro-2-nitroanilino)piperidin-1-yl]methanone
SMILESCOc1ccc(C(=O)N2CCC(Nc3cccc(F)c3[N+](=O)[O-])CC2)cc1OC
InChIInChI=1S/C20H22FN3O5/c1-28-17-7-6-13(12-18(17)29-2)20(25)23-10-8-14(9-11-23)22-16-5-3-4-15(21)19(16)24(26)27/h3-7,12,14,22H,8-11H2,1-2H3
InChIKeyWASKXIOZINHGLM-UHFFFAOYSA-N
XLogP3.47
TPSA93.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.41
LogP ≤ 53.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-(3-chloro-2-methylanilino)piperidin-1-yl]-(3,4-dimethoxyphenyl)methanone
CID 3930106
(3,4-dimethoxyphenyl)-[4-(methylamino)piperidin-1-yl]methanone
CID 60818753
(3,4-dimethoxyphenyl)-[4-(2,5-dimethylanilino)piperidin-1-yl]methanone
CID 3373464
tert-butyl 4-(3-fluoro-2-nitroanilino)piperidine-1-carboxylate
CID 53255496
ethyl 4-(3-methoxy-2-nitroanilino)piperidine-1-carboxylate
CID 69177022
N-(2,6-difluorophenyl)-1-(3,4-dimethoxybenzoyl)piperidine-4-carboxamide
CID 1005497
1-[3-(3-fluoro-2-nitroanilino)pyrrolidin-1-yl]propan-1-one
CID 133366730
[4-(2-methoxy-4-nitroanilino)piperidin-1-yl]-(3,4,5-trimethoxyphenyl)methanone
CID 5131579
(3,4-dimethoxyphenyl)-(4-methoxypiperidin-1-yl)methanone
CID 110725273
(4-methylphenyl)-[4-(3-methylsulfonyl-2-nitroanilino)piperidin-1-yl]methanone
CID 133432584
(4-methoxy-3-nitrophenyl)-[3-(methylamino)pyrrolidin-1-yl]methanone;hydrochloride
CID 119413913
N-[1-(4-methoxy-3-nitrobenzoyl)piperidin-4-yl]acetamide
CID 49348710

Frequently Asked Questions

What is the IUPAC name of (3,4-dimethoxyphenyl)-[4-(3-fluoro-2-nitroanilino)piperidin-1-yl]methanone?
The IUPAC name of (3,4-dimethoxyphenyl)-[4-(3-fluoro-2-nitroanilino)piperidin-1-yl]methanone (CID 133307998) is (3,4-dimethoxyphenyl)-[4-(3-fluoro-2-nitroanilino)piperidin-1-yl]methanone.
What is the SMILES notation for (3,4-dimethoxyphenyl)-[4-(3-fluoro-2-nitroanilino)piperidin-1-yl]methanone?
The canonical SMILES for (3,4-dimethoxyphenyl)-[4-(3-fluoro-2-nitroanilino)piperidin-1-yl]methanone is COc1ccc(C(=O)N2CCC(Nc3cccc(F)c3[N+](=O)[O-])CC2)cc1OC.
What is the InChIKey of (3,4-dimethoxyphenyl)-[4-(3-fluoro-2-nitroanilino)piperidin-1-yl]methanone?
The InChIKey is WASKXIOZINHGLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22FN3O5/c1-28-17-7-6-13(12-18(17)29-2)20(25)23-10-8-14(9-11-23)22-16-5-3-4-15(21)19(16)24(26)27/h3-7,12,14,22H,8-11H2,1-2H3.
What are the key properties of (3,4-dimethoxyphenyl)-[4-(3-fluoro-2-nitroanilino)piperidin-1-yl]methanone?
(3,4-dimethoxyphenyl)-[4-(3-fluoro-2-nitroanilino)piperidin-1-yl]methanone has a molecular weight of 403.41 g/mol, XLogP of 3.47, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3,4-dimethoxyphenyl)-[4-(3-fluoro-2-nitroanilino)piperidin-1-yl]methanone is sourced from PubChem (CID 133307998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).