4-[3-[[1-[[3-[4-[[3-(4-cyanophenyl)-5-(trifluoromethyl)phenyl]methoxymethyl]-1-methylpiperidin-4-yl]-5-methoxyphenyl]methyl]-4-pyridin-4-ylpiperidin-4-yl]methoxymethyl]-5-(trifluoromethyl)phenyl]benzonitrile

C56H53F6N5O3 — CID 143563770

IUPAC4-[3-[[1-[[3-[4-[[3-(4-cyanophenyl)-5-(trifluoromethyl)phenyl]methoxymethyl]-1-methylpiperidin-4-yl]-5-methoxyphenyl]methyl]-4-pyridin-4-ylpiperidin-4-yl]methoxymethyl]-5-(trifluoromethyl)phenyl]benzonitrile
SMILESCOc1cc(CN2CCC(COCc3cc(-c4ccc(C#N)cc4)cc(C(F)(F)F)c3)(c3ccncc3)CC2)cc(C2(COCc3cc(-c4ccc(C#N)cc4)cc(C(F)(F)F)c3)CCN(C)CC2)c1
InChIInChI=1S/C56H53F6N5O3/c1-66-19-13-54(14-20-66,38-70-36-43-24-47(30-51(27-43)56(60,61)62)45-9-5-40(33-64)6-10-45)49-25-41(28-52(31-49)68-2)34-67-21-15-53(16-22-67,48-11-17-65-18-12-48)37-69-35-42-23-46(29-50(26-42)55(57,58)59)44-7-3-39(32-63)4-8-44/h3-12,17-18,23-31H,13-16,19-22,34-38H2,1-2H3
InChIKeyMNIRZICQHLRNIR-UHFFFAOYSA-N
MW958.06 g/mol
LogP12.14
Rot. Bonds15

About 4-[3-[[1-[[3-[4-[[3-(4-cyanophenyl)-5-(trifluoromethyl)phenyl]methoxymethyl]-1-methylpiperidin-4-yl]-5-methoxyphenyl]methyl]-4-pyridin-4-ylpiperidin-4-yl]methoxymethyl]-5-(trifluoromethyl)phenyl]benzonitrile

4-[3-[[1-[[3-[4-[[3-(4-cyanophenyl)-5-(trifluoromethyl)phenyl]methoxymethyl]-1-methylpiperidin-4-yl]-5-methoxyphenyl]methyl]-4-pyridin-4-ylpiperidin-4-yl]methoxymethyl]-5-(trifluoromethyl)phenyl]benzonitrile (PubChem CID 143563770) has the molecular formula C56H53F6N5O3 and a molecular weight of 958.06 g/mol. Its IUPAC name is 4-[3-[[1-[[3-[4-[[3-(4-cyanophenyl)-5-(trifluoromethyl)phenyl]methoxymethyl]-1-methylpiperidin-4-yl]-5-methoxyphenyl]methyl]-4-pyridin-4-ylpiperidin-4-yl]methoxymethyl]-5-(trifluoromethyl)phenyl]benzonitrile.

Molecular Properties

Compound Name4-[3-[[1-[[3-[4-[[3-(4-cyanophenyl)-5-(trifluoromethyl)phenyl]methoxymethyl]-1-methylpiperidin-4-yl]-5-methoxyphenyl]methyl]-4-pyridin-4-ylpiperidin-4-yl]methoxymethyl]-5-(trifluoromethyl)phenyl]benzonitrile
PubChem CID143563770
Molecular FormulaC56H53F6N5O3
Molecular Weight958.06 g/mol
Exact Mass957.41
IUPAC Name4-[3-[[1-[[3-[4-[[3-(4-cyanophenyl)-5-(trifluoromethyl)phenyl]methoxymethyl]-1-methylpiperidin-4-yl]-5-methoxyphenyl]methyl]-4-pyridin-4-ylpiperidin-4-yl]methoxymethyl]-5-(trifluoromethyl)phenyl]benzonitrile
SMILESCOc1cc(CN2CCC(COCc3cc(-c4ccc(C#N)cc4)cc(C(F)(F)F)c3)(c3ccncc3)CC2)cc(C2(COCc3cc(-c4ccc(C#N)cc4)cc(C(F)(F)F)c3)CCN(C)CC2)c1
InChIInChI=1S/C56H53F6N5O3/c1-66-19-13-54(14-20-66,38-70-36-43-24-47(30-51(27-43)56(60,61)62)45-9-5-40(33-64)6-10-45)49-25-41(28-52(31-49)68-2)34-67-21-15-53(16-22-67,48-11-17-65-18-12-48)37-69-35-42-23-46(29-50(26-42)55(57,58)59)44-7-3-39(32-63)4-8-44/h3-12,17-18,23-31H,13-16,19-22,34-38H2,1-2H3
InChIKeyMNIRZICQHLRNIR-UHFFFAOYSA-N
XLogP12.14
TPSA94.64 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds15
Heavy Atoms70
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500958.06
LogP ≤ 512.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 4-[3-[[1-[[3-[4-[[3-(4-cyanophenyl)-5-(trifluoromethyl)phenyl]methoxymethyl]-1-methylpiperidin-4-yl]-5-methoxyphenyl]methyl]-4-pyridin-4-ylpiperidin-4-yl]methoxymethyl]-5-(trifluoromethyl)phenyl]benzonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-[5-[(1S,2R)-2-(2,6-dimethoxy-4-pyridyl)-4-(dimethylamino)-1-(2-fluoro-3-methoxy-phenyl)-2-hydroxy-butyl]-6-methoxy-3-pyridyl]benzonitrile
CID 172053966
4-[5-[(1S,2S)-2-(2,6-dimethoxy-4-pyridyl)-4-(dimethylamino)-1-(2-fluoro-3-methoxy-phenyl)-2-hydroxy-butyl]-6-methoxy-3-pyridyl]benzonitrile
CID 172054384
4-[5-[(1R,2R)-2-(2,6-dimethoxy-4-pyridyl)-4-(dimethylamino)-1-(2-fluoro-3-methoxy-phenyl)-2-hydroxy-butyl]-6-methoxy-3-pyridyl]benzonitrile
CID 172054527
3-[5-[2-(2,6-Dimethoxy-4-pyridyl)-4-(dimethylamino)-1-(2-fluoro-3-methoxy-phenyl)-2-hydroxy-butyl]-6-methoxy-3-pyridyl]benzonitrile
CID 151917057
4-[5-[2-(2,6-Dimethoxy-4-pyridyl)-4-(dimethylamino)-1-(2-fluoro-3-methoxy-phenyl)-2-hydroxy-butyl]-6-methoxy-3-pyridyl]benzonitrile
CID 150825131
2-Naphthalen-1-yl-4-[pyridin-3-yl-[[4-(trifluoromethoxy)phenyl]methoxy]methyl]benzonitrile
CID 142094305
2-cyclopropyl-4-propan-2-ylpyridine;1,2-dimethyl-4-propan-2-ylbenzene;2,6-dimethyl-4-propan-2-ylpyridine;bis(2-ethyl-4-propan-2-ylpyridine);5-fluoro-2-methoxy-4-propan-2-ylpyridine;2-fluoro-1-methyl-4-propan-2-ylbenzene;2-fluoro-4-methyl-1-propan-2-ylbenzene;1-fluoro-2-propan-2-ylbenzene;2-fluoro-4-propan-2-ylpyridine;1-methoxy-4-(2-methylpropyl)benzene;1-methoxy-3-propan-2-ylbenzene;3-methylbut-1-enylbenzene;3-methylbutylcyclopropane;1-methyl-4-(2-methylpropyl)benzene;2-methyl-4-propan-2-ylpyridine;1-methyl-4-propan-2-yl-2-(trifluoromethyl)benzene;1-(2-methylpropyl)-4-(trifluoromethyl)benzene;propan-2-ylcyclohexane;4-propan-2-yl-3,6-dihydro-2H-pyran;4-propan-2-yloxane;4-propan-2-ylpyridine-2-carbonitrile
CID 157257878
(3E,7Z)-3,7-bis[cyano(isocyano)methylidene]-4,8-bis(4-cyanophenyl)-2,6-difluoro-5-isocyano-s-indacene-1-carbonitrile;(3E,7Z)-3,7-bis[cyano(isocyano)methylidene]-2,6-difluoro-5-isocyano-4,8-diphenyl-s-indacene-1-carbonitrile;2-[(5Z)-3-cyano-5-[cyano(isocyano)methylidene]-2,6-difluoro-7-isocyano-4,8-bis[3-(trifluoromethoxy)phenyl]-s-indacen-1-ylidene]propanedinitrile;2-[(5Z)-3-cyano-5-[cyano(isocyano)methylidene]-2,6-difluoro-7-isocyano-4,8-dipyridin-2-yl-s-indacen-1-ylidene]propanedinitrile
CID 157988264
1-[2,6-Dimethyl-6-[4-(trifluoromethyl)phenyl]hept-2-en-4-yl]-4,4-dimethylpiperidine;2-[1-[2,6-dimethyl-6-[4-(trifluoromethyl)phenyl]hept-2-en-4-yl]piperidin-4-yl]ethanol;4-[1-[6-(4-methoxyphenyl)-2,6-dimethylhept-2-en-4-yl]piperidin-4-yl]pyridine
CID 158085258
N-benzyl-2-[(1S,3R)-3-[3-(trifluoromethyl)phenoxy]cyclohexyl]propan-1-amine;N-methyl-2-[(1S,3R)-3-(3-methylphenoxy)cyclohexyl]-N-(pyridin-4-ylmethyl)propan-1-amine;2-[(1S,3R)-3-(3-methylphenoxy)cyclohexyl]-N-propan-2-yl-N-(pyridin-4-ylmethyl)propan-1-amine;2-[2-[(1S,3R)-3-(3-methylphenoxy)cyclohexyl]propyl-(pyridin-4-ylmethyl)amino]acetonitrile
CID 158438510
4-Tert-butyl-2-fluoro-1-methylbenzene;4-tert-butyl-1-methyl-2-(trifluoromethyl)benzene;1-tert-butyl-3-(trifluoromethoxy)benzene;1-tert-butyl-4-(trifluoromethoxy)benzene;1-tert-butyl-3-(trifluoromethyl)benzene;1-tert-butyl-4-(trifluoromethyl)benzene;2-tert-butyl-5-(trifluoromethyl)pyridine;2-tert-butyl-6-(trifluoromethyl)pyridine
CID 158781127
4-Tert-butyl-2-fluoro-1-methylbenzene;1-tert-butyl-4-methylbenzene;2-tert-butyl-5-methylpyridine;4-tert-butyl-1-methyl-2-(trifluoromethyl)benzene;1-tert-butyl-3-(trifluoromethoxy)benzene;1-tert-butyl-4-(trifluoromethoxy)benzene;1-tert-butyl-3-(trifluoromethyl)benzene;2-tert-butyl-6-(trifluoromethyl)pyridine;methane
CID 158941754

Frequently Asked Questions

What is the IUPAC name of 4-[3-[[1-[[3-[4-[[3-(4-cyanophenyl)-5-(trifluoromethyl)phenyl]methoxymethyl]-1-methylpiperidin-4-yl]-5-methoxyphenyl]methyl]-4-pyridin-4-ylpiperidin-4-yl]methoxymethyl]-5-(trifluoromethyl)phenyl]benzonitrile?
The IUPAC name of 4-[3-[[1-[[3-[4-[[3-(4-cyanophenyl)-5-(trifluoromethyl)phenyl]methoxymethyl]-1-methylpiperidin-4-yl]-5-methoxyphenyl]methyl]-4-pyridin-4-ylpiperidin-4-yl]methoxymethyl]-5-(trifluoromethyl)phenyl]benzonitrile (CID 143563770) is 4-[3-[[1-[[3-[4-[[3-(4-cyanophenyl)-5-(trifluoromethyl)phenyl]methoxymethyl]-1-methylpiperidin-4-yl]-5-methoxyphenyl]methyl]-4-pyridin-4-ylpiperidin-4-yl]methoxymethyl]-5-(trifluoromethyl)phenyl]benzonitrile.
What is the SMILES notation for 4-[3-[[1-[[3-[4-[[3-(4-cyanophenyl)-5-(trifluoromethyl)phenyl]methoxymethyl]-1-methylpiperidin-4-yl]-5-methoxyphenyl]methyl]-4-pyridin-4-ylpiperidin-4-yl]methoxymethyl]-5-(trifluoromethyl)phenyl]benzonitrile?
The canonical SMILES for 4-[3-[[1-[[3-[4-[[3-(4-cyanophenyl)-5-(trifluoromethyl)phenyl]methoxymethyl]-1-methylpiperidin-4-yl]-5-methoxyphenyl]methyl]-4-pyridin-4-ylpiperidin-4-yl]methoxymethyl]-5-(trifluoromethyl)phenyl]benzonitrile is COc1cc(CN2CCC(COCc3cc(-c4ccc(C#N)cc4)cc(C(F)(F)F)c3)(c3ccncc3)CC2)cc(C2(COCc3cc(-c4ccc(C#N)cc4)cc(C(F)(F)F)c3)CCN(C)CC2)c1.
What is the InChIKey of 4-[3-[[1-[[3-[4-[[3-(4-cyanophenyl)-5-(trifluoromethyl)phenyl]methoxymethyl]-1-methylpiperidin-4-yl]-5-methoxyphenyl]methyl]-4-pyridin-4-ylpiperidin-4-yl]methoxymethyl]-5-(trifluoromethyl)phenyl]benzonitrile?
The InChIKey is MNIRZICQHLRNIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C56H53F6N5O3/c1-66-19-13-54(14-20-66,38-70-36-43-24-47(30-51(27-43)56(60,61)62)45-9-5-40(33-64)6-10-45)49-25-41(28-52(31-49)68-2)34-67-21-15-53(16-22-67,48-11-17-65-18-12-48)37-69-35-42-23-46(29-50(26-42)55(57,58)59)44-7-3-39(32-63)4-8-44/h3-12,17-18,23-31H,13-16,19-22,34-38H2,1-2H3.
What are the key properties of 4-[3-[[1-[[3-[4-[[3-(4-cyanophenyl)-5-(trifluoromethyl)phenyl]methoxymethyl]-1-methylpiperidin-4-yl]-5-methoxyphenyl]methyl]-4-pyridin-4-ylpiperidin-4-yl]methoxymethyl]-5-(trifluoromethyl)phenyl]benzonitrile?
4-[3-[[1-[[3-[4-[[3-(4-cyanophenyl)-5-(trifluoromethyl)phenyl]methoxymethyl]-1-methylpiperidin-4-yl]-5-methoxyphenyl]methyl]-4-pyridin-4-ylpiperidin-4-yl]methoxymethyl]-5-(trifluoromethyl)phenyl]benzonitrile has a molecular weight of 958.06 g/mol, XLogP of 12.14, 15 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[[1-[[3-[4-[[3-(4-cyanophenyl)-5-(trifluoromethyl)phenyl]methoxymethyl]-1-methylpiperidin-4-yl]-5-methoxyphenyl]methyl]-4-pyridin-4-ylpiperidin-4-yl]methoxymethyl]-5-(trifluoromethyl)phenyl]benzonitrile is sourced from PubChem (CID 143563770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).