2-fluoro-1-[4-(3-methyl-4-nitroanilino)cyclohexyl]-3-[1-(4-methylphenyl)piperidin-4-yl]propan-1-one

C28H36FN3O3 — CID 130232064

IUPAC2-fluoro-1-[4-(3-methyl-4-nitroanilino)cyclohexyl]-3-[1-(4-methylphenyl)piperidin-4-yl]propan-1-one
SMILESCc1ccc(N2CCC(CC(F)C(=O)C3CCC(Nc4ccc([N+](=O)[O-])c(C)c4)CC3)CC2)cc1
InChIInChI=1S/C28H36FN3O3/c1-19-3-10-25(11-4-19)31-15-13-21(14-16-31)18-26(29)28(33)22-5-7-23(8-6-22)30-24-9-12-27(32(34)35)20(2)17-24/h3-4,9-12,17,21-23,26,30H,5-8,13-16,18H2,1-2H3
InChIKeyRHDAQNXMPAYYHW-UHFFFAOYSA-N
MW481.61 g/mol
LogP6.40
Rot. Bonds8

About 2-fluoro-1-[4-(3-methyl-4-nitroanilino)cyclohexyl]-3-[1-(4-methylphenyl)piperidin-4-yl]propan-1-one

2-fluoro-1-[4-(3-methyl-4-nitroanilino)cyclohexyl]-3-[1-(4-methylphenyl)piperidin-4-yl]propan-1-one (PubChem CID 130232064) has the molecular formula C28H36FN3O3 and a molecular weight of 481.61 g/mol. Its IUPAC name is 2-fluoro-1-[4-(3-methyl-4-nitroanilino)cyclohexyl]-3-[1-(4-methylphenyl)piperidin-4-yl]propan-1-one.

Molecular Properties

Compound Name2-fluoro-1-[4-(3-methyl-4-nitroanilino)cyclohexyl]-3-[1-(4-methylphenyl)piperidin-4-yl]propan-1-one
PubChem CID130232064
Molecular FormulaC28H36FN3O3
Molecular Weight481.61 g/mol
Exact Mass481.27
IUPAC Name2-fluoro-1-[4-(3-methyl-4-nitroanilino)cyclohexyl]-3-[1-(4-methylphenyl)piperidin-4-yl]propan-1-one
SMILESCc1ccc(N2CCC(CC(F)C(=O)C3CCC(Nc4ccc([N+](=O)[O-])c(C)c4)CC3)CC2)cc1
InChIInChI=1S/C28H36FN3O3/c1-19-3-10-25(11-4-19)31-15-13-21(14-16-31)18-26(29)28(33)22-5-7-23(8-6-22)30-24-9-12-27(32(34)35)20(2)17-24/h3-4,9-12,17,21-23,26,30H,5-8,13-16,18H2,1-2H3
InChIKeyRHDAQNXMPAYYHW-UHFFFAOYSA-N
XLogP6.40
TPSA75.48 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500481.61
LogP ≤ 56.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-(3-methyl-4-nitroanilino)cyclohexan-1-ol
CID 43381665
1-(4-fluorophenyl)-4-methyl-N-[[4-(3-methyl-4-nitroanilino)cyclohexyl]methyl]piperidine-4-carboxamide
CID 130232424
4-[1-(4-methylphenyl)piperidin-4-yl]-1-[(3R)-3-[4-nitro-3-(trifluoromethyl)anilino]pyrrolidin-1-yl]butan-1-one
CID 58577185
1-[(3S)-3-(3-methyl-4-nitroanilino)pyrrolidin-1-yl]propan-1-one
CID 125131333
1-[(3R)-3-(3-methyl-4-nitroanilino)pyrrolidin-1-yl]propan-1-one
CID 125131332
1-[4-(3-methyl-4-nitroanilino)piperidin-1-yl]-3-(4-phenylpiperazin-1-yl)propan-1-one
CID 58576544
[1-(3-methyl-4-nitrophenyl)piperidin-4-yl]methanol
CID 47281098
2-[4-(3,4-dimethylanilino)cyclohexyl]oxy-1-[4-(4-methylphenyl)piperazin-1-yl]ethanone
CID 58118449
N-[1-(4-isocyano-3-methylphenyl)piperidin-4-yl]-2-[4-(3-methyl-4-nitroanilino)cyclohexyl]oxyacetamide
CID 58118427
2-methyl-3-[4-(4-methylphenyl)piperazin-1-yl]-1-[(3R)-3-[4-nitro-3-(trifluoromethyl)anilino]pyrrolidin-1-yl]propan-1-one
CID 58577224
N-(3-ethylcyclopentyl)-3-methyl-4-nitroaniline
CID 64501556
2-methyl-4-[[4-[2-[4-(3-methyl-4-nitrophenyl)-1,4-diazepan-1-yl]-2-oxoethoxy]cyclohexyl]amino]benzonitrile
CID 58118091

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-1-[4-(3-methyl-4-nitroanilino)cyclohexyl]-3-[1-(4-methylphenyl)piperidin-4-yl]propan-1-one?
The IUPAC name of 2-fluoro-1-[4-(3-methyl-4-nitroanilino)cyclohexyl]-3-[1-(4-methylphenyl)piperidin-4-yl]propan-1-one (CID 130232064) is 2-fluoro-1-[4-(3-methyl-4-nitroanilino)cyclohexyl]-3-[1-(4-methylphenyl)piperidin-4-yl]propan-1-one.
What is the SMILES notation for 2-fluoro-1-[4-(3-methyl-4-nitroanilino)cyclohexyl]-3-[1-(4-methylphenyl)piperidin-4-yl]propan-1-one?
The canonical SMILES for 2-fluoro-1-[4-(3-methyl-4-nitroanilino)cyclohexyl]-3-[1-(4-methylphenyl)piperidin-4-yl]propan-1-one is Cc1ccc(N2CCC(CC(F)C(=O)C3CCC(Nc4ccc([N+](=O)[O-])c(C)c4)CC3)CC2)cc1.
What is the InChIKey of 2-fluoro-1-[4-(3-methyl-4-nitroanilino)cyclohexyl]-3-[1-(4-methylphenyl)piperidin-4-yl]propan-1-one?
The InChIKey is RHDAQNXMPAYYHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H36FN3O3/c1-19-3-10-25(11-4-19)31-15-13-21(14-16-31)18-26(29)28(33)22-5-7-23(8-6-22)30-24-9-12-27(32(34)35)20(2)17-24/h3-4,9-12,17,21-23,26,30H,5-8,13-16,18H2,1-2H3.
What are the key properties of 2-fluoro-1-[4-(3-methyl-4-nitroanilino)cyclohexyl]-3-[1-(4-methylphenyl)piperidin-4-yl]propan-1-one?
2-fluoro-1-[4-(3-methyl-4-nitroanilino)cyclohexyl]-3-[1-(4-methylphenyl)piperidin-4-yl]propan-1-one has a molecular weight of 481.61 g/mol, XLogP of 6.40, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-1-[4-(3-methyl-4-nitroanilino)cyclohexyl]-3-[1-(4-methylphenyl)piperidin-4-yl]propan-1-one is sourced from PubChem (CID 130232064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).