3-[4-(3,4-difluorophenyl)piperidin-1-yl]-1-[4-(3-ethoxy-4-nitroanilino)piperidin-1-yl]propan-1-one

C27H34F2N4O4 — CID 58576875

IUPAC3-[4-(3,4-difluorophenyl)piperidin-1-yl]-1-[4-(3-ethoxy-4-nitroanilino)piperidin-1-yl]propan-1-one
SMILESCCOc1cc(NC2CCN(C(=O)CCN3CCC(c4ccc(F)c(F)c4)CC3)CC2)ccc1[N+](=O)[O-]
InChIInChI=1S/C27H34F2N4O4/c1-2-37-26-18-22(4-6-25(26)33(35)36)30-21-9-15-32(16-10-21)27(34)11-14-31-12-7-19(8-13-31)20-3-5-23(28)24(29)17-20/h3-6,17-19,21,30H,2,7-16H2,1H3
InChIKeyUUDHROIJZPQZMM-UHFFFAOYSA-N
MW516.59 g/mol
LogP4.94
Rot. Bonds9

About 3-[4-(3,4-difluorophenyl)piperidin-1-yl]-1-[4-(3-ethoxy-4-nitroanilino)piperidin-1-yl]propan-1-one

3-[4-(3,4-difluorophenyl)piperidin-1-yl]-1-[4-(3-ethoxy-4-nitroanilino)piperidin-1-yl]propan-1-one (PubChem CID 58576875) has the molecular formula C27H34F2N4O4 and a molecular weight of 516.59 g/mol. Its IUPAC name is 3-[4-(3,4-difluorophenyl)piperidin-1-yl]-1-[4-(3-ethoxy-4-nitroanilino)piperidin-1-yl]propan-1-one.

Molecular Properties

Compound Name3-[4-(3,4-difluorophenyl)piperidin-1-yl]-1-[4-(3-ethoxy-4-nitroanilino)piperidin-1-yl]propan-1-one
PubChem CID58576875
Molecular FormulaC27H34F2N4O4
Molecular Weight516.59 g/mol
Exact Mass516.25
IUPAC Name3-[4-(3,4-difluorophenyl)piperidin-1-yl]-1-[4-(3-ethoxy-4-nitroanilino)piperidin-1-yl]propan-1-one
SMILESCCOc1cc(NC2CCN(C(=O)CCN3CCC(c4ccc(F)c(F)c4)CC3)CC2)ccc1[N+](=O)[O-]
InChIInChI=1S/C27H34F2N4O4/c1-2-37-26-18-22(4-6-25(26)33(35)36)30-21-9-15-32(16-10-21)27(34)11-14-31-12-7-19(8-13-31)20-3-5-23(28)24(29)17-20/h3-6,17-19,21,30H,2,7-16H2,1H3
InChIKeyUUDHROIJZPQZMM-UHFFFAOYSA-N
XLogP4.94
TPSA87.95 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500516.59
LogP ≤ 54.94
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

N-(2-methoxy-4-nitrophenyl)-2-oxo-1-(3-(trifluoromethyl)benzyl)-1,2-dihydropyridine-3-carboxamide
CID 18582577
1-[(2S)-4-[(3S)-3-[(4-fluorophenyl)methyl]piperidin-1-yl]-1-morpholin-4-yl-4-oxobutan-2-yl]-3-(3-methoxyphenyl)urea
CID 10301244
1-[4-[3-[(4-Fluorophenyl)methyl]piperidin-1-yl]-1-morpholin-4-yl-4-oxobutan-2-yl]-3-(3-methoxyphenyl)urea
CID 22259076
2-(2-Amino-5-nitrophenoxy)-1-[4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]ethanone
CID 22264315
2-(2,5-Dinitrophenoxy)-1-[4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]ethanone
CID 22264904
3-[4-(4-Isobutoxy-phenyl)-piperazin-1-yl]-1-[4-(4-nitro-3-trifluoromethyl-phenylamino)-piperidin-1-yl]-propan-1-one
CID 46946767
2-(2-amino-5-nitrophenoxy)-1-[(2R,5S)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]ethanone
CID 53699019
2-(2,5-dinitrophenoxy)-1-[(2R,5S)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]ethanone
CID 54208601
(3R,4S)-N-benzyl-3-fluoro-1-(3-methoxy-4-nitrophenyl)piperidin-4-amine
CID 58071500
1-[4-(3-Ethoxy-4-nitroanilino)piperidin-1-yl]-2-[4-[4-nitro-3-(trifluoromethyl)anilino]cyclohexyl]oxyethanone
CID 58118073
4-[[4-[2-[4-(3-Ethoxy-4-nitroanilino)piperidin-1-yl]-2-oxoethoxy]cyclohexyl]amino]-2-(trifluoromethyl)benzonitrile
CID 58118108
1-[4-[3-(2-Methylpropoxy)-4-nitroanilino]piperidin-1-yl]-2-[4-[4-nitro-3-(trifluoromethyl)anilino]cyclohexyl]oxyethanone
CID 58118162

Frequently Asked Questions

What is the IUPAC name of 3-[4-(3,4-difluorophenyl)piperidin-1-yl]-1-[4-(3-ethoxy-4-nitroanilino)piperidin-1-yl]propan-1-one?
The IUPAC name of 3-[4-(3,4-difluorophenyl)piperidin-1-yl]-1-[4-(3-ethoxy-4-nitroanilino)piperidin-1-yl]propan-1-one (CID 58576875) is 3-[4-(3,4-difluorophenyl)piperidin-1-yl]-1-[4-(3-ethoxy-4-nitroanilino)piperidin-1-yl]propan-1-one.
What is the SMILES notation for 3-[4-(3,4-difluorophenyl)piperidin-1-yl]-1-[4-(3-ethoxy-4-nitroanilino)piperidin-1-yl]propan-1-one?
The canonical SMILES for 3-[4-(3,4-difluorophenyl)piperidin-1-yl]-1-[4-(3-ethoxy-4-nitroanilino)piperidin-1-yl]propan-1-one is CCOc1cc(NC2CCN(C(=O)CCN3CCC(c4ccc(F)c(F)c4)CC3)CC2)ccc1[N+](=O)[O-].
What is the InChIKey of 3-[4-(3,4-difluorophenyl)piperidin-1-yl]-1-[4-(3-ethoxy-4-nitroanilino)piperidin-1-yl]propan-1-one?
The InChIKey is UUDHROIJZPQZMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34F2N4O4/c1-2-37-26-18-22(4-6-25(26)33(35)36)30-21-9-15-32(16-10-21)27(34)11-14-31-12-7-19(8-13-31)20-3-5-23(28)24(29)17-20/h3-6,17-19,21,30H,2,7-16H2,1H3.
What are the key properties of 3-[4-(3,4-difluorophenyl)piperidin-1-yl]-1-[4-(3-ethoxy-4-nitroanilino)piperidin-1-yl]propan-1-one?
3-[4-(3,4-difluorophenyl)piperidin-1-yl]-1-[4-(3-ethoxy-4-nitroanilino)piperidin-1-yl]propan-1-one has a molecular weight of 516.59 g/mol, XLogP of 4.94, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(3,4-difluorophenyl)piperidin-1-yl]-1-[4-(3-ethoxy-4-nitroanilino)piperidin-1-yl]propan-1-one is sourced from PubChem (CID 58576875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).