4-[4-[2-[4-[3-(fluoromethyl)-4-nitrosoanilino]cyclohexyl]oxyacetyl]-1,4-diazepan-1-yl]-2-(trifluoromethyl)benzonitrile

C28H31F4N5O3 — CID 88984068

IUPAC4-[4-[2-[4-[3-(fluoromethyl)-4-nitrosoanilino]cyclohexyl]oxyacetyl]-1,4-diazepan-1-yl]-2-(trifluoromethyl)benzonitrile
SMILESN#Cc1ccc(N2CCCN(C(=O)COC3CCC(Nc4ccc(N=O)c(CF)c4)CC3)CC2)cc1C(F)(F)F
InChIInChI=1S/C28H31F4N5O3/c29-16-20-14-22(5-9-26(20)35-39)34-21-3-7-24(8-4-21)40-18-27(38)37-11-1-10-36(12-13-37)23-6-2-19(17-33)25(15-23)28(30,31)32/h2,5-6,9,14-15,21,24,34H,1,3-4,7-8,10-13,16,18H2
InChIKeyZGFUIBKVFSDOJS-UHFFFAOYSA-N
MW561.58 g/mol
LogP5.92
Rot. Bonds8

About 4-[4-[2-[4-[3-(fluoromethyl)-4-nitrosoanilino]cyclohexyl]oxyacetyl]-1,4-diazepan-1-yl]-2-(trifluoromethyl)benzonitrile

4-[4-[2-[4-[3-(fluoromethyl)-4-nitrosoanilino]cyclohexyl]oxyacetyl]-1,4-diazepan-1-yl]-2-(trifluoromethyl)benzonitrile (PubChem CID 88984068) has the molecular formula C28H31F4N5O3 and a molecular weight of 561.58 g/mol. Its IUPAC name is 4-[4-[2-[4-[3-(fluoromethyl)-4-nitrosoanilino]cyclohexyl]oxyacetyl]-1,4-diazepan-1-yl]-2-(trifluoromethyl)benzonitrile.

Molecular Properties

Compound Name4-[4-[2-[4-[3-(fluoromethyl)-4-nitrosoanilino]cyclohexyl]oxyacetyl]-1,4-diazepan-1-yl]-2-(trifluoromethyl)benzonitrile
PubChem CID88984068
Molecular FormulaC28H31F4N5O3
Molecular Weight561.58 g/mol
Exact Mass561.24
IUPAC Name4-[4-[2-[4-[3-(fluoromethyl)-4-nitrosoanilino]cyclohexyl]oxyacetyl]-1,4-diazepan-1-yl]-2-(trifluoromethyl)benzonitrile
SMILESN#Cc1ccc(N2CCCN(C(=O)COC3CCC(Nc4ccc(N=O)c(CF)c4)CC3)CC2)cc1C(F)(F)F
InChIInChI=1S/C28H31F4N5O3/c29-16-20-14-22(5-9-26(20)35-39)34-21-3-7-24(8-4-21)40-18-27(38)37-11-1-10-36(12-13-37)23-6-2-19(17-33)25(15-23)28(30,31)32/h2,5-6,9,14-15,21,24,34H,1,3-4,7-8,10-13,16,18H2
InChIKeyZGFUIBKVFSDOJS-UHFFFAOYSA-N
XLogP5.92
TPSA98.03 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500561.58
LogP ≤ 55.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

4-[[4-[2-[4-(4-isocyano-3-methylphenyl)-1,4-diazepan-1-yl]-2-oxoethoxy]cyclohexyl]amino]-2-(trifluoromethyl)benzonitrile
CID 58118385
2-(fluoromethyl)-4-[[4-[2-[4-(4-iodophenyl)piperazin-1-yl]-2-oxoethoxy]cyclohexyl]amino]benzonitrile
CID 70804205
1-[4-(4-tert-butylphenyl)piperazin-1-yl]-2-[4-[4-nitroso-3-(trifluoromethyl)anilino]cyclohexyl]oxyethanone
CID 88983886
2-methyl-4-[[4-[2-[4-(3-methyl-4-nitrophenyl)-1,4-diazepan-1-yl]-2-oxoethoxy]cyclohexyl]amino]benzonitrile
CID 58118091
1-[4-(4-chlorophenyl)piperidin-1-yl]-2-[4-[3-(fluoromethyl)-4-nitrosoanilino]cyclohexyl]oxyethanone
CID 88983947
4-[[1-[2-[4-[4-cyano-3-(trifluoromethyl)anilino]cyclohexyl]oxyacetyl]piperidin-4-yl]amino]benzenecarboximidamide
CID 144994150
2-[4-[4-amino-3-(trifluoromethyl)anilino]cyclohexyl]oxy-1-[4-[4-chloro-3-(trifluoromethyl)phenyl]piperazin-1-yl]ethanone
CID 143820551
2-[4-[3-(fluoromethyl)-4-(trifluoromethoxy)anilino]cyclohexyl]oxy-1-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]ethanone
CID 88983884
4-[[4-[2-[4-(5-methyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-2-oxoethoxy]cyclohexyl]amino]-2-(trifluoromethyl)benzonitrile
CID 90163068
2-[4-[4-chloro-3-(trifluoromethyl)anilino]cyclohexyl]oxy-1-[4-(4-methylphenyl)piperazin-1-yl]ethanone
CID 58118347
2-[4-[3-(fluoromethyl)-4-nitroanilino]cyclohexyl]oxy-1-[4-[4-nitro-3-(trifluoromethyl)anilino]piperidin-1-yl]ethanone
CID 118654234
2-[4-[4-methyl-3-(trifluoromethyl)anilino]cyclohexyl]oxy-1-(4-phenylpiperazin-1-yl)ethanone
CID 58118367

Frequently Asked Questions

What is the IUPAC name of 4-[4-[2-[4-[3-(fluoromethyl)-4-nitrosoanilino]cyclohexyl]oxyacetyl]-1,4-diazepan-1-yl]-2-(trifluoromethyl)benzonitrile?
The IUPAC name of 4-[4-[2-[4-[3-(fluoromethyl)-4-nitrosoanilino]cyclohexyl]oxyacetyl]-1,4-diazepan-1-yl]-2-(trifluoromethyl)benzonitrile (CID 88984068) is 4-[4-[2-[4-[3-(fluoromethyl)-4-nitrosoanilino]cyclohexyl]oxyacetyl]-1,4-diazepan-1-yl]-2-(trifluoromethyl)benzonitrile.
What is the SMILES notation for 4-[4-[2-[4-[3-(fluoromethyl)-4-nitrosoanilino]cyclohexyl]oxyacetyl]-1,4-diazepan-1-yl]-2-(trifluoromethyl)benzonitrile?
The canonical SMILES for 4-[4-[2-[4-[3-(fluoromethyl)-4-nitrosoanilino]cyclohexyl]oxyacetyl]-1,4-diazepan-1-yl]-2-(trifluoromethyl)benzonitrile is N#Cc1ccc(N2CCCN(C(=O)COC3CCC(Nc4ccc(N=O)c(CF)c4)CC3)CC2)cc1C(F)(F)F.
What is the InChIKey of 4-[4-[2-[4-[3-(fluoromethyl)-4-nitrosoanilino]cyclohexyl]oxyacetyl]-1,4-diazepan-1-yl]-2-(trifluoromethyl)benzonitrile?
The InChIKey is ZGFUIBKVFSDOJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31F4N5O3/c29-16-20-14-22(5-9-26(20)35-39)34-21-3-7-24(8-4-21)40-18-27(38)37-11-1-10-36(12-13-37)23-6-2-19(17-33)25(15-23)28(30,31)32/h2,5-6,9,14-15,21,24,34H,1,3-4,7-8,10-13,16,18H2.
What are the key properties of 4-[4-[2-[4-[3-(fluoromethyl)-4-nitrosoanilino]cyclohexyl]oxyacetyl]-1,4-diazepan-1-yl]-2-(trifluoromethyl)benzonitrile?
4-[4-[2-[4-[3-(fluoromethyl)-4-nitrosoanilino]cyclohexyl]oxyacetyl]-1,4-diazepan-1-yl]-2-(trifluoromethyl)benzonitrile has a molecular weight of 561.58 g/mol, XLogP of 5.92, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[2-[4-[3-(fluoromethyl)-4-nitrosoanilino]cyclohexyl]oxyacetyl]-1,4-diazepan-1-yl]-2-(trifluoromethyl)benzonitrile is sourced from PubChem (CID 88984068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).