2-(fluoromethyl)-4-[[4-[2-oxo-2-[4-(4-phenylphenyl)piperidin-1-yl]ethoxy]cyclohexyl]amino]benzonitrile

C33H36FN3O2 — CID 70804082

IUPAC2-(fluoromethyl)-4-[[4-[2-oxo-2-[4-(4-phenylphenyl)piperidin-1-yl]ethoxy]cyclohexyl]amino]benzonitrile
SMILESN#Cc1ccc(NC2CCC(OCC(=O)N3CCC(c4ccc(-c5ccccc5)cc4)CC3)CC2)cc1CF
InChIInChI=1S/C33H36FN3O2/c34-21-29-20-31(11-10-28(29)22-35)36-30-12-14-32(15-13-30)39-23-33(38)37-18-16-27(17-19-37)26-8-6-25(7-9-26)24-4-2-1-3-5-24/h1-11,20,27,30,32,36H,12-19,21,23H2
InChIKeyWZGHLHSIOQVEKD-UHFFFAOYSA-N
MW525.67 g/mol
LogP6.84
Rot. Bonds8

About 2-(fluoromethyl)-4-[[4-[2-oxo-2-[4-(4-phenylphenyl)piperidin-1-yl]ethoxy]cyclohexyl]amino]benzonitrile

2-(fluoromethyl)-4-[[4-[2-oxo-2-[4-(4-phenylphenyl)piperidin-1-yl]ethoxy]cyclohexyl]amino]benzonitrile (PubChem CID 70804082) has the molecular formula C33H36FN3O2 and a molecular weight of 525.67 g/mol. Its IUPAC name is 2-(fluoromethyl)-4-[[4-[2-oxo-2-[4-(4-phenylphenyl)piperidin-1-yl]ethoxy]cyclohexyl]amino]benzonitrile.

Molecular Properties

Compound Name2-(fluoromethyl)-4-[[4-[2-oxo-2-[4-(4-phenylphenyl)piperidin-1-yl]ethoxy]cyclohexyl]amino]benzonitrile
PubChem CID70804082
Molecular FormulaC33H36FN3O2
Molecular Weight525.67 g/mol
Exact Mass525.28
IUPAC Name2-(fluoromethyl)-4-[[4-[2-oxo-2-[4-(4-phenylphenyl)piperidin-1-yl]ethoxy]cyclohexyl]amino]benzonitrile
SMILESN#Cc1ccc(NC2CCC(OCC(=O)N3CCC(c4ccc(-c5ccccc5)cc4)CC3)CC2)cc1CF
InChIInChI=1S/C33H36FN3O2/c34-21-29-20-31(11-10-28(29)22-35)36-30-12-14-32(15-13-30)39-23-33(38)37-18-16-27(17-19-37)26-8-6-25(7-9-26)24-4-2-1-3-5-24/h1-11,20,27,30,32,36H,12-19,21,23H2
InChIKeyWZGHLHSIOQVEKD-UHFFFAOYSA-N
XLogP6.84
TPSA65.36 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500525.67
LogP ≤ 56.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-(fluoromethyl)-4-[[4-[2-[4-(4-iodophenyl)piperazin-1-yl]-2-oxoethoxy]cyclohexyl]amino]benzonitrile
CID 70804205
2-(fluoromethyl)-4-[[4-[2-[4-(3-methoxy-4-nitroanilino)piperidin-1-yl]-2-oxoethoxy]cyclohexyl]amino]benzonitrile
CID 70804157
1-[4-(4-chlorophenyl)piperidin-1-yl]-2-[4-[3-(fluoromethyl)-4-nitrosoanilino]cyclohexyl]oxyethanone
CID 88983947
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
4-[[1-[2-[4-[4-cyano-3-(trifluoromethyl)anilino]cyclohexyl]oxyacetyl]piperidin-4-yl]amino]benzenecarboximidamide
CID 144994150
1-[4-(4-chlorophenyl)piperidin-1-yl]-2-[4-[3-(fluoromethyl)-4-nitrosoanilino]cyclohexyl]oxyethanethione
CID 88983840
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-[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-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-(fluoromethyl)-4-[[4-[2-oxo-2-[4-(4-phenylphenyl)piperidin-1-yl]ethoxy]cyclohexyl]amino]benzonitrile?
The IUPAC name of 2-(fluoromethyl)-4-[[4-[2-oxo-2-[4-(4-phenylphenyl)piperidin-1-yl]ethoxy]cyclohexyl]amino]benzonitrile (CID 70804082) is 2-(fluoromethyl)-4-[[4-[2-oxo-2-[4-(4-phenylphenyl)piperidin-1-yl]ethoxy]cyclohexyl]amino]benzonitrile.
What is the SMILES notation for 2-(fluoromethyl)-4-[[4-[2-oxo-2-[4-(4-phenylphenyl)piperidin-1-yl]ethoxy]cyclohexyl]amino]benzonitrile?
The canonical SMILES for 2-(fluoromethyl)-4-[[4-[2-oxo-2-[4-(4-phenylphenyl)piperidin-1-yl]ethoxy]cyclohexyl]amino]benzonitrile is N#Cc1ccc(NC2CCC(OCC(=O)N3CCC(c4ccc(-c5ccccc5)cc4)CC3)CC2)cc1CF.
What is the InChIKey of 2-(fluoromethyl)-4-[[4-[2-oxo-2-[4-(4-phenylphenyl)piperidin-1-yl]ethoxy]cyclohexyl]amino]benzonitrile?
The InChIKey is WZGHLHSIOQVEKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H36FN3O2/c34-21-29-20-31(11-10-28(29)22-35)36-30-12-14-32(15-13-30)39-23-33(38)37-18-16-27(17-19-37)26-8-6-25(7-9-26)24-4-2-1-3-5-24/h1-11,20,27,30,32,36H,12-19,21,23H2.
What are the key properties of 2-(fluoromethyl)-4-[[4-[2-oxo-2-[4-(4-phenylphenyl)piperidin-1-yl]ethoxy]cyclohexyl]amino]benzonitrile?
2-(fluoromethyl)-4-[[4-[2-oxo-2-[4-(4-phenylphenyl)piperidin-1-yl]ethoxy]cyclohexyl]amino]benzonitrile has a molecular weight of 525.67 g/mol, XLogP of 6.84, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(fluoromethyl)-4-[[4-[2-oxo-2-[4-(4-phenylphenyl)piperidin-1-yl]ethoxy]cyclohexyl]amino]benzonitrile is sourced from PubChem (CID 70804082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).