4-[4-[4-[(5-methyl-3-pyridinyl)oxy]cyclohexyl]butan-2-yl]-2-(trifluoromethyl)benzonitrile

C24H27F3N2O — CID 145127001

IUPAC4-[4-[4-[(5-methyl-3-pyridinyl)oxy]cyclohexyl]butan-2-yl]-2-(trifluoromethyl)benzonitrile
SMILESCc1cncc(OC2CCC(CCC(C)c3ccc(C#N)c(C(F)(F)F)c3)CC2)c1
InChIInChI=1S/C24H27F3N2O/c1-16-11-22(15-29-14-16)30-21-9-5-18(6-10-21)4-3-17(2)19-7-8-20(13-28)23(12-19)24(25,26)27/h7-8,11-12,14-15,17-18,21H,3-6,9-10H2,1-2H3
InChIKeyPPZIVAMSRYFGEC-UHFFFAOYSA-N
MW416.49 g/mol
LogP6.80
Rot. Bonds6

About 4-[4-[4-[(5-methyl-3-pyridinyl)oxy]cyclohexyl]butan-2-yl]-2-(trifluoromethyl)benzonitrile

4-[4-[4-[(5-methyl-3-pyridinyl)oxy]cyclohexyl]butan-2-yl]-2-(trifluoromethyl)benzonitrile (PubChem CID 145127001) has the molecular formula C24H27F3N2O and a molecular weight of 416.49 g/mol. Its IUPAC name is 4-[4-[4-[(5-methyl-3-pyridinyl)oxy]cyclohexyl]butan-2-yl]-2-(trifluoromethyl)benzonitrile.

Molecular Properties

Compound Name4-[4-[4-[(5-methyl-3-pyridinyl)oxy]cyclohexyl]butan-2-yl]-2-(trifluoromethyl)benzonitrile
PubChem CID145127001
Molecular FormulaC24H27F3N2O
Molecular Weight416.49 g/mol
Exact Mass416.21
IUPAC Name4-[4-[4-[(5-methyl-3-pyridinyl)oxy]cyclohexyl]butan-2-yl]-2-(trifluoromethyl)benzonitrile
SMILESCc1cncc(OC2CCC(CCC(C)c3ccc(C#N)c(C(F)(F)F)c3)CC2)c1
InChIInChI=1S/C24H27F3N2O/c1-16-11-22(15-29-14-16)30-21-9-5-18(6-10-21)4-3-17(2)19-7-8-20(13-28)23(12-19)24(25,26)27/h7-8,11-12,14-15,17-18,21H,3-6,9-10H2,1-2H3
InChIKeyPPZIVAMSRYFGEC-UHFFFAOYSA-N
XLogP6.80
TPSA45.91 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500416.49
LogP ≤ 56.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 4-[4-[4-[(5-methyl-3-pyridinyl)oxy]cyclohexyl]butan-2-yl]-2-(trifluoromethyl)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

3-Methoxy-5-(6-methoxynaphthalen-2-yl)pyridine
CID 24827305
(R)-4-(5-(Pyrrolidin-3-ylmethoxy)-2-(p-tolyl)pyridin-3-yl)benzonitrile
CID 72793898
3-(4-Fluoro-phenyl)-5-((S)-1-methyl-pyrrolidin-2-ylmethoxy)-pyridine
CID 15480242
3-((S)-1-Methyl-pyrrolidin-2-ylmethoxy)-5-p-tolyl-pyridine
CID 44372094
3-((S)-1-Methyl-pyrrolidin-2-ylmethoxy)-5-(4-trifluoromethyl-phenyl)-pyridine
CID 44372121
3-((S)-1-Methyl-pyrrolidin-2-ylmethoxy)-5-naphthalen-2-yl-pyridine
CID 44372349
US10155760, Example 36
CID 118420147
3-Ethoxy-5-(6-methoxynaphthalen-2-yl)pyridine
CID 25034346
4-[2-(4-Methylphenyl)-5-(piperidin-4-ylmethoxy)pyridin-3-yl]benzenecarbonitrile
CID 127027348
3-(3,5-Bis-trifluoromethyl-phenyl)-5-((S)-1-methyl-pyrrolidin-2-ylmethoxy)-pyridine
CID 44372061
3-((S)-1-Methyl-pyrrolidin-2-ylmethoxy)-5-o-tolyl-pyridine
CID 44372173
4-[2-(4-Methylphenyl)-5-(pyrrolidin-3-ylmethoxy)-3-pyridinyl]benzonitrile
CID 129216206

Frequently Asked Questions

What is the IUPAC name of 4-[4-[4-[(5-methyl-3-pyridinyl)oxy]cyclohexyl]butan-2-yl]-2-(trifluoromethyl)benzonitrile?
The IUPAC name of 4-[4-[4-[(5-methyl-3-pyridinyl)oxy]cyclohexyl]butan-2-yl]-2-(trifluoromethyl)benzonitrile (CID 145127001) is 4-[4-[4-[(5-methyl-3-pyridinyl)oxy]cyclohexyl]butan-2-yl]-2-(trifluoromethyl)benzonitrile.
What is the SMILES notation for 4-[4-[4-[(5-methyl-3-pyridinyl)oxy]cyclohexyl]butan-2-yl]-2-(trifluoromethyl)benzonitrile?
The canonical SMILES for 4-[4-[4-[(5-methyl-3-pyridinyl)oxy]cyclohexyl]butan-2-yl]-2-(trifluoromethyl)benzonitrile is Cc1cncc(OC2CCC(CCC(C)c3ccc(C#N)c(C(F)(F)F)c3)CC2)c1.
What is the InChIKey of 4-[4-[4-[(5-methyl-3-pyridinyl)oxy]cyclohexyl]butan-2-yl]-2-(trifluoromethyl)benzonitrile?
The InChIKey is PPZIVAMSRYFGEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27F3N2O/c1-16-11-22(15-29-14-16)30-21-9-5-18(6-10-21)4-3-17(2)19-7-8-20(13-28)23(12-19)24(25,26)27/h7-8,11-12,14-15,17-18,21H,3-6,9-10H2,1-2H3.
What are the key properties of 4-[4-[4-[(5-methyl-3-pyridinyl)oxy]cyclohexyl]butan-2-yl]-2-(trifluoromethyl)benzonitrile?
4-[4-[4-[(5-methyl-3-pyridinyl)oxy]cyclohexyl]butan-2-yl]-2-(trifluoromethyl)benzonitrile has a molecular weight of 416.49 g/mol, XLogP of 6.80, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[4-[(5-methyl-3-pyridinyl)oxy]cyclohexyl]butan-2-yl]-2-(trifluoromethyl)benzonitrile is sourced from PubChem (CID 145127001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).