4-[2-(4-methylphenyl)-1-pyridin-2-ylethoxy]-2-(trifluoromethyl)benzonitrile;4-(1-pyridin-2-ylbutoxy)-2-(trifluoromethyl)benzonitrile

C39H32F6N4O2 — CID 143406715

IUPAC4-[2-(4-methylphenyl)-1-pyridin-2-ylethoxy]-2-(trifluoromethyl)benzonitrile;4-(1-pyridin-2-ylbutoxy)-2-(trifluoromethyl)benzonitrile
SMILESCCCC(Oc1ccc(C#N)c(C(F)(F)F)c1)c1ccccn1.Cc1ccc(CC(Oc2ccc(C#N)c(C(F)(F)F)c2)c2ccccn2)cc1
InChIInChI=1S/C22H17F3N2O.C17H15F3N2O/c1-15-5-7-16(8-6-15)12-21(20-4-2-3-11-27-20)28-18-10-9-17(14-26)19(13-18)22(23,24)25;1-2-5-16(15-6-3-4-9-22-15)23-13-8-7-12(11-21)14(10-13)17(18,19)20/h2-11,13,21H,12H2,1H3;3-4,6-10,16H,2,5H2,1H3
InChIKeyJYJUNCCJLOQGBV-UHFFFAOYSA-N
MW702.70 g/mol
LogP10.54
Rot. Bonds10

About 4-[2-(4-methylphenyl)-1-pyridin-2-ylethoxy]-2-(trifluoromethyl)benzonitrile;4-(1-pyridin-2-ylbutoxy)-2-(trifluoromethyl)benzonitrile

4-[2-(4-methylphenyl)-1-pyridin-2-ylethoxy]-2-(trifluoromethyl)benzonitrile;4-(1-pyridin-2-ylbutoxy)-2-(trifluoromethyl)benzonitrile (PubChem CID 143406715) has the molecular formula C39H32F6N4O2 and a molecular weight of 702.70 g/mol. Its IUPAC name is 4-[2-(4-methylphenyl)-1-pyridin-2-ylethoxy]-2-(trifluoromethyl)benzonitrile;4-(1-pyridin-2-ylbutoxy)-2-(trifluoromethyl)benzonitrile.

Molecular Properties

Compound Name4-[2-(4-methylphenyl)-1-pyridin-2-ylethoxy]-2-(trifluoromethyl)benzonitrile;4-(1-pyridin-2-ylbutoxy)-2-(trifluoromethyl)benzonitrile
PubChem CID143406715
Molecular FormulaC39H32F6N4O2
Molecular Weight702.70 g/mol
Exact Mass702.24
IUPAC Name4-[2-(4-methylphenyl)-1-pyridin-2-ylethoxy]-2-(trifluoromethyl)benzonitrile;4-(1-pyridin-2-ylbutoxy)-2-(trifluoromethyl)benzonitrile
SMILESCCCC(Oc1ccc(C#N)c(C(F)(F)F)c1)c1ccccn1.Cc1ccc(CC(Oc2ccc(C#N)c(C(F)(F)F)c2)c2ccccn2)cc1
InChIInChI=1S/C22H17F3N2O.C17H15F3N2O/c1-15-5-7-16(8-6-15)12-21(20-4-2-3-11-27-20)28-18-10-9-17(14-26)19(13-18)22(23,24)25;1-2-5-16(15-6-3-4-9-22-15)23-13-8-7-12(11-21)14(10-13)17(18,19)20/h2-11,13,21H,12H2,1H3;3-4,6-10,16H,2,5H2,1H3
InChIKeyJYJUNCCJLOQGBV-UHFFFAOYSA-N
XLogP10.54
TPSA91.82 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500702.70
LogP ≤ 510.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

4-[3-[4-[(R)-(3-fluorophenyl)-hydroxy-pyridin-2-ylmethyl]piperidin-1-yl]propoxy]benzonitrile
CID 71777738
2-((2'-(Pyridin-4-yl)biphenyl-4-yloxy)methyl)quinoline
CID 44546588
4-(3-(4-((3-Fluorophenyl)(hydroxy)(pyridin-2-yl)methyl)piperidin-1-yl)propoxy)benzonitrile
CID 71777743
4-[3-[4-[(S)-(3-fluorophenyl)-hydroxy-pyridin-2-ylmethyl]piperidin-1-yl]propoxy]benzonitrile
CID 71777745
2-[2-[2-[2-[4-[6-[4-[2-[2-(2-Pyridin-2-ylethynyl)phenyl]ethynyl]phenoxy]hexoxy]phenyl]ethynyl]phenyl]ethynyl]pyridine
CID 25198629
2-(3-{4-[(3R,4R)-3-(Naphthalen-2-ylmethoxy)-piperidin-4-yl]-phenoxy}-propoxymethyl)-pyridine
CID 44279226
(1-(3-(7-((5-(2-Fluorophenyl)pyridin-2-yl)methoxy)-1,2,3,4-tetrahydronaphthalen-1-yl)propyl)piperidin-3-yl)methanol
CID 44438473
N,N-diethyl-2-[4-[2-[5-(4-methoxyphenyl)-2-pyridinyl]ethyl]phenoxy]ethanamine
CID 122184569
2-[[4-[5-Fluoro-2-(4-fluorophenyl)-3-pyridinyl]phenoxy]methyl]quinoline
CID 122196339
4-[5-(Piperidin-4-ylmethoxy)-2-[4-(trifluoromethyl)phenyl]-3-pyridinyl]benzonitrile
CID 127027039
4-[5-(Piperidin-4-ylmethoxy)-2-[4-(trifluoromethoxy)phenyl]-3-pyridinyl]benzonitrile
CID 127028005
4-[3-[4-[(3,5-Difluorophenyl)-hydroxy-pyridin-2-ylmethyl]piperidin-1-yl]propoxy]benzonitrile
CID 71777740

Frequently Asked Questions

What is the IUPAC name of 4-[2-(4-methylphenyl)-1-pyridin-2-ylethoxy]-2-(trifluoromethyl)benzonitrile;4-(1-pyridin-2-ylbutoxy)-2-(trifluoromethyl)benzonitrile?
The IUPAC name of 4-[2-(4-methylphenyl)-1-pyridin-2-ylethoxy]-2-(trifluoromethyl)benzonitrile;4-(1-pyridin-2-ylbutoxy)-2-(trifluoromethyl)benzonitrile (CID 143406715) is 4-[2-(4-methylphenyl)-1-pyridin-2-ylethoxy]-2-(trifluoromethyl)benzonitrile;4-(1-pyridin-2-ylbutoxy)-2-(trifluoromethyl)benzonitrile.
What is the SMILES notation for 4-[2-(4-methylphenyl)-1-pyridin-2-ylethoxy]-2-(trifluoromethyl)benzonitrile;4-(1-pyridin-2-ylbutoxy)-2-(trifluoromethyl)benzonitrile?
The canonical SMILES for 4-[2-(4-methylphenyl)-1-pyridin-2-ylethoxy]-2-(trifluoromethyl)benzonitrile;4-(1-pyridin-2-ylbutoxy)-2-(trifluoromethyl)benzonitrile is CCCC(Oc1ccc(C#N)c(C(F)(F)F)c1)c1ccccn1.Cc1ccc(CC(Oc2ccc(C#N)c(C(F)(F)F)c2)c2ccccn2)cc1.
What is the InChIKey of 4-[2-(4-methylphenyl)-1-pyridin-2-ylethoxy]-2-(trifluoromethyl)benzonitrile;4-(1-pyridin-2-ylbutoxy)-2-(trifluoromethyl)benzonitrile?
The InChIKey is JYJUNCCJLOQGBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17F3N2O.C17H15F3N2O/c1-15-5-7-16(8-6-15)12-21(20-4-2-3-11-27-20)28-18-10-9-17(14-26)19(13-18)22(23,24)25;1-2-5-16(15-6-3-4-9-22-15)23-13-8-7-12(11-21)14(10-13)17(18,19)20/h2-11,13,21H,12H2,1H3;3-4,6-10,16H,2,5H2,1H3.
What are the key properties of 4-[2-(4-methylphenyl)-1-pyridin-2-ylethoxy]-2-(trifluoromethyl)benzonitrile;4-(1-pyridin-2-ylbutoxy)-2-(trifluoromethyl)benzonitrile?
4-[2-(4-methylphenyl)-1-pyridin-2-ylethoxy]-2-(trifluoromethyl)benzonitrile;4-(1-pyridin-2-ylbutoxy)-2-(trifluoromethyl)benzonitrile has a molecular weight of 702.70 g/mol, XLogP of 10.54, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(4-methylphenyl)-1-pyridin-2-ylethoxy]-2-(trifluoromethyl)benzonitrile;4-(1-pyridin-2-ylbutoxy)-2-(trifluoromethyl)benzonitrile is sourced from PubChem (CID 143406715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).