2-(fluoromethyl)-4-[[4-[2-[4-(3-methoxy-4-nitroanilino)piperidin-1-yl]-2-oxoethoxy]cyclohexyl]amino]benzonitrile

C28H34FN5O5 — CID 70804157

IUPAC2-(fluoromethyl)-4-[[4-[2-[4-(3-methoxy-4-nitroanilino)piperidin-1-yl]-2-oxoethoxy]cyclohexyl]amino]benzonitrile
SMILESCOc1cc(NC2CCN(C(=O)COC3CCC(Nc4ccc(C#N)c(CF)c4)CC3)CC2)ccc1[N+](=O)[O-]
InChIInChI=1S/C28H34FN5O5/c1-38-27-15-24(6-9-26(27)34(36)37)32-22-10-12-33(13-11-22)28(35)18-39-25-7-4-21(5-8-25)31-23-3-2-19(17-30)20(14-23)16-29/h2-3,6,9,14-15,21-22,25,31-32H,4-5,7-8,10-13,16,18H2,1H3
InChIKeyMUWKIWGMFWOVLE-UHFFFAOYSA-N
MW539.61 g/mol
LogP4.79
Rot. Bonds10

About 2-(fluoromethyl)-4-[[4-[2-[4-(3-methoxy-4-nitroanilino)piperidin-1-yl]-2-oxoethoxy]cyclohexyl]amino]benzonitrile

2-(fluoromethyl)-4-[[4-[2-[4-(3-methoxy-4-nitroanilino)piperidin-1-yl]-2-oxoethoxy]cyclohexyl]amino]benzonitrile (PubChem CID 70804157) has the molecular formula C28H34FN5O5 and a molecular weight of 539.61 g/mol. Its IUPAC name is 2-(fluoromethyl)-4-[[4-[2-[4-(3-methoxy-4-nitroanilino)piperidin-1-yl]-2-oxoethoxy]cyclohexyl]amino]benzonitrile.

Molecular Properties

Compound Name2-(fluoromethyl)-4-[[4-[2-[4-(3-methoxy-4-nitroanilino)piperidin-1-yl]-2-oxoethoxy]cyclohexyl]amino]benzonitrile
PubChem CID70804157
Molecular FormulaC28H34FN5O5
Molecular Weight539.61 g/mol
Exact Mass539.25
IUPAC Name2-(fluoromethyl)-4-[[4-[2-[4-(3-methoxy-4-nitroanilino)piperidin-1-yl]-2-oxoethoxy]cyclohexyl]amino]benzonitrile
SMILESCOc1cc(NC2CCN(C(=O)COC3CCC(Nc4ccc(C#N)c(CF)c4)CC3)CC2)ccc1[N+](=O)[O-]
InChIInChI=1S/C28H34FN5O5/c1-38-27-15-24(6-9-26(27)34(36)37)32-22-10-12-33(13-11-22)28(35)18-39-25-7-4-21(5-8-25)31-23-3-2-19(17-30)20(14-23)16-29/h2-3,6,9,14-15,21-22,25,31-32H,4-5,7-8,10-13,16,18H2,1H3
InChIKeyMUWKIWGMFWOVLE-UHFFFAOYSA-N
XLogP4.79
TPSA129.76 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500539.61
LogP ≤ 54.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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-[4-[3-(fluoromethyl)-4-nitroanilino]cyclohexyl]oxy-1-[4-[4-nitro-3-(trifluoromethyl)anilino]piperidin-1-yl]ethanone
CID 118654234
2-(fluoromethyl)-4-[[4-[2-[4-(4-iodophenyl)piperazin-1-yl]-2-oxoethoxy]cyclohexyl]amino]benzonitrile
CID 70804205
2-(fluoromethyl)-4-[[4-[2-oxo-2-[4-(4-phenylphenyl)piperidin-1-yl]ethoxy]cyclohexyl]amino]benzonitrile
CID 70804082
2-methyl-4-[[4-[2-[4-(3-methyl-4-nitrophenyl)-1,4-diazepan-1-yl]-2-oxoethoxy]cyclohexyl]amino]benzonitrile
CID 58118091
furan-3-yl-[4-(3-methoxy-4-nitroanilino)piperidin-1-yl]methanone
CID 71998100
methane;1-[4-(3-methoxy-4-nitroanilino)piperidin-1-yl]-3-[4-[(4-methylphenyl)methoxy]piperidin-1-yl]propan-1-one
CID 157195095
1-[4-(2-ethylphenyl)piperazin-1-yl]-2-[4-(3-methyl-4-nitroanilino)cyclohexyl]oxyethanone
CID 58118102
4-N-(3-methoxy-4-nitrophenyl)-1-N-methylcyclohexane-1,4-diamine
CID 79111166
4-[[1-[2-[4-[4-cyano-3-(trifluoromethyl)anilino]cyclohexyl]oxyacetyl]piperidin-4-yl]amino]benzenecarboximidamide
CID 144994150
3-[4-(4-chlorophenyl)piperidin-1-yl]-1-[4-(3-methoxy-4-nitroanilino)piperidin-1-yl]propan-1-one
CID 58577234
3-[4-(4-tert-butylphenyl)piperazin-1-yl]-1-[4-(3-methoxy-4-nitroanilino)piperidin-1-yl]propan-1-one
CID 58576248
N-(3-methoxy-4-nitrophenyl)-1-(2-methylprop-2-enyl)piperidin-4-amine
CID 133319923

Frequently Asked Questions

What is the IUPAC name of 2-(fluoromethyl)-4-[[4-[2-[4-(3-methoxy-4-nitroanilino)piperidin-1-yl]-2-oxoethoxy]cyclohexyl]amino]benzonitrile?
The IUPAC name of 2-(fluoromethyl)-4-[[4-[2-[4-(3-methoxy-4-nitroanilino)piperidin-1-yl]-2-oxoethoxy]cyclohexyl]amino]benzonitrile (CID 70804157) is 2-(fluoromethyl)-4-[[4-[2-[4-(3-methoxy-4-nitroanilino)piperidin-1-yl]-2-oxoethoxy]cyclohexyl]amino]benzonitrile.
What is the SMILES notation for 2-(fluoromethyl)-4-[[4-[2-[4-(3-methoxy-4-nitroanilino)piperidin-1-yl]-2-oxoethoxy]cyclohexyl]amino]benzonitrile?
The canonical SMILES for 2-(fluoromethyl)-4-[[4-[2-[4-(3-methoxy-4-nitroanilino)piperidin-1-yl]-2-oxoethoxy]cyclohexyl]amino]benzonitrile is COc1cc(NC2CCN(C(=O)COC3CCC(Nc4ccc(C#N)c(CF)c4)CC3)CC2)ccc1[N+](=O)[O-].
What is the InChIKey of 2-(fluoromethyl)-4-[[4-[2-[4-(3-methoxy-4-nitroanilino)piperidin-1-yl]-2-oxoethoxy]cyclohexyl]amino]benzonitrile?
The InChIKey is MUWKIWGMFWOVLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34FN5O5/c1-38-27-15-24(6-9-26(27)34(36)37)32-22-10-12-33(13-11-22)28(35)18-39-25-7-4-21(5-8-25)31-23-3-2-19(17-30)20(14-23)16-29/h2-3,6,9,14-15,21-22,25,31-32H,4-5,7-8,10-13,16,18H2,1H3.
What are the key properties of 2-(fluoromethyl)-4-[[4-[2-[4-(3-methoxy-4-nitroanilino)piperidin-1-yl]-2-oxoethoxy]cyclohexyl]amino]benzonitrile?
2-(fluoromethyl)-4-[[4-[2-[4-(3-methoxy-4-nitroanilino)piperidin-1-yl]-2-oxoethoxy]cyclohexyl]amino]benzonitrile has a molecular weight of 539.61 g/mol, XLogP of 4.79, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(fluoromethyl)-4-[[4-[2-[4-(3-methoxy-4-nitroanilino)piperidin-1-yl]-2-oxoethoxy]cyclohexyl]amino]benzonitrile is sourced from PubChem (CID 70804157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).