4-[[1-[2-[4-[4-cyano-3-(trifluoromethyl)anilino]cyclohexyl]oxyacetyl]piperidin-4-yl]amino]benzenecarboximidamide

C28H33F3N6O2 — CID 144994150

IUPAC4-[[1-[2-[4-[4-cyano-3-(trifluoromethyl)anilino]cyclohexyl]oxyacetyl]piperidin-4-yl]amino]benzenecarboximidamide
SMILES[H]/N=C(\N)c1ccc(NC2CCN(C(=O)COC3CCC(Nc4ccc(C#N)c(C(F)(F)F)c4)CC3)CC2)cc1
InChIInChI=1S/C28H33F3N6O2/c29-28(30,31)25-15-23(6-3-19(25)16-32)36-21-7-9-24(10-8-21)39-17-26(38)37-13-11-22(12-14-37)35-20-4-1-18(2-5-20)27(33)34/h1-6,15,21-22,24,35-36H,7-14,17H2,(H3,33,34)
InChIKeyOPXWUSCTKMZJIQ-UHFFFAOYSA-N
MW542.61 g/mol
LogP4.70
Rot. Bonds8

About 4-[[1-[2-[4-[4-cyano-3-(trifluoromethyl)anilino]cyclohexyl]oxyacetyl]piperidin-4-yl]amino]benzenecarboximidamide

4-[[1-[2-[4-[4-cyano-3-(trifluoromethyl)anilino]cyclohexyl]oxyacetyl]piperidin-4-yl]amino]benzenecarboximidamide (PubChem CID 144994150) has the molecular formula C28H33F3N6O2 and a molecular weight of 542.61 g/mol. Its IUPAC name is 4-[[1-[2-[4-[4-cyano-3-(trifluoromethyl)anilino]cyclohexyl]oxyacetyl]piperidin-4-yl]amino]benzenecarboximidamide.

Molecular Properties

Compound Name4-[[1-[2-[4-[4-cyano-3-(trifluoromethyl)anilino]cyclohexyl]oxyacetyl]piperidin-4-yl]amino]benzenecarboximidamide
PubChem CID144994150
Molecular FormulaC28H33F3N6O2
Molecular Weight542.61 g/mol
Exact Mass542.26
IUPAC Name4-[[1-[2-[4-[4-cyano-3-(trifluoromethyl)anilino]cyclohexyl]oxyacetyl]piperidin-4-yl]amino]benzenecarboximidamide
SMILES[H]/N=C(\N)c1ccc(NC2CCN(C(=O)COC3CCC(Nc4ccc(C#N)c(C(F)(F)F)c4)CC3)CC2)cc1
InChIInChI=1S/C28H33F3N6O2/c29-28(30,31)25-15-23(6-3-19(25)16-32)36-21-7-9-24(10-8-21)39-17-26(38)37-13-11-22(12-14-37)35-20-4-1-18(2-5-20)27(33)34/h1-6,15,21-22,24,35-36H,7-14,17H2,(H3,33,34)
InChIKeyOPXWUSCTKMZJIQ-UHFFFAOYSA-N
XLogP4.70
TPSA127.26 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500542.61
LogP ≤ 54.70
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

ethyl 4-[[1-[3-[4-[4-cyano-3-(trifluoromethyl)anilino]cyclohexyl]propanoyl]piperidin-4-yl]amino]benzoate
CID 143820573
ethyl 4-[[1-[2-[4-[4-methyl-3-(trifluoromethyl)anilino]cyclohexyl]oxyacetyl]piperidin-4-yl]amino]benzoate
CID 58118271
4-[[4-[2-[4-(5-methyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-2-oxoethoxy]cyclohexyl]amino]-2-(trifluoromethyl)benzonitrile
CID 90163068
4-[[4-[2-[4-(4-isocyano-3-methylphenyl)-1,4-diazepan-1-yl]-2-oxoethoxy]cyclohexyl]amino]-2-(trifluoromethyl)benzonitrile
CID 58118385
4-[4-[2-[4-[3-(fluoromethyl)-4-nitrosoanilino]cyclohexyl]oxyacetyl]-1,4-diazepan-1-yl]-2-(trifluoromethyl)benzonitrile
CID 88984068
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-(3-methoxy-4-nitroanilino)piperidin-1-yl]-2-oxoethoxy]cyclohexyl]amino]benzonitrile
CID 70804157
2-[4-[4-amino-3-(trifluoromethyl)anilino]cyclohexyl]oxy-1-[4-(2-ethylphenyl)piperazin-1-yl]ethanone
CID 143820553
2-[4-[4-methyl-3-(trifluoromethyl)anilino]cyclohexyl]oxy-1-(4-phenylpiperazin-1-yl)ethanone
CID 58118367
2-amino-5-[[4-[2-[4-(4-tert-butylphenyl)piperazin-1-yl]-2-oxoethoxy]cyclohexyl]amino]benzonitrile
CID 143820618
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

Frequently Asked Questions

What is the IUPAC name of 4-[[1-[2-[4-[4-cyano-3-(trifluoromethyl)anilino]cyclohexyl]oxyacetyl]piperidin-4-yl]amino]benzenecarboximidamide?
The IUPAC name of 4-[[1-[2-[4-[4-cyano-3-(trifluoromethyl)anilino]cyclohexyl]oxyacetyl]piperidin-4-yl]amino]benzenecarboximidamide (CID 144994150) is 4-[[1-[2-[4-[4-cyano-3-(trifluoromethyl)anilino]cyclohexyl]oxyacetyl]piperidin-4-yl]amino]benzenecarboximidamide.
What is the SMILES notation for 4-[[1-[2-[4-[4-cyano-3-(trifluoromethyl)anilino]cyclohexyl]oxyacetyl]piperidin-4-yl]amino]benzenecarboximidamide?
The canonical SMILES for 4-[[1-[2-[4-[4-cyano-3-(trifluoromethyl)anilino]cyclohexyl]oxyacetyl]piperidin-4-yl]amino]benzenecarboximidamide is [H]/N=C(\N)c1ccc(NC2CCN(C(=O)COC3CCC(Nc4ccc(C#N)c(C(F)(F)F)c4)CC3)CC2)cc1.
What is the InChIKey of 4-[[1-[2-[4-[4-cyano-3-(trifluoromethyl)anilino]cyclohexyl]oxyacetyl]piperidin-4-yl]amino]benzenecarboximidamide?
The InChIKey is OPXWUSCTKMZJIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33F3N6O2/c29-28(30,31)25-15-23(6-3-19(25)16-32)36-21-7-9-24(10-8-21)39-17-26(38)37-13-11-22(12-14-37)35-20-4-1-18(2-5-20)27(33)34/h1-6,15,21-22,24,35-36H,7-14,17H2,(H3,33,34).
What are the key properties of 4-[[1-[2-[4-[4-cyano-3-(trifluoromethyl)anilino]cyclohexyl]oxyacetyl]piperidin-4-yl]amino]benzenecarboximidamide?
4-[[1-[2-[4-[4-cyano-3-(trifluoromethyl)anilino]cyclohexyl]oxyacetyl]piperidin-4-yl]amino]benzenecarboximidamide has a molecular weight of 542.61 g/mol, XLogP of 4.70, 8 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[1-[2-[4-[4-cyano-3-(trifluoromethyl)anilino]cyclohexyl]oxyacetyl]piperidin-4-yl]amino]benzenecarboximidamide is sourced from PubChem (CID 144994150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).