4-[[3-[[(2,4-difluorophenyl)methyl-[1-(4-methoxyquinolin-2-yl)propa-1,2-dienyl]amino]methyl]-1,2,4-triazol-4-yl]methyl]benzonitrile

C31H24F2N6O — CID 142064226

IUPAC4-[[3-[[(2,4-difluorophenyl)methyl-[1-(4-methoxyquinolin-2-yl)propa-1,2-dienyl]amino]methyl]-1,2,4-triazol-4-yl]methyl]benzonitrile
SMILESC=C=C(c1cc(OC)c2ccccc2n1)N(Cc1ccc(F)cc1F)Cc1nncn1Cc1ccc(C#N)cc1
InChIInChI=1S/C31H24F2N6O/c1-3-29(28-15-30(40-2)25-6-4-5-7-27(25)36-28)38(18-23-12-13-24(32)14-26(23)33)19-31-37-35-20-39(31)17-22-10-8-21(16-34)9-11-22/h4-15,20H,1,17-19H2,2H3
InChIKeyOPOSQRFFXMMRJC-UHFFFAOYSA-N
MW534.57 g/mol
LogP5.86
Rot. Bonds9

About 4-[[3-[[(2,4-difluorophenyl)methyl-[1-(4-methoxyquinolin-2-yl)propa-1,2-dienyl]amino]methyl]-1,2,4-triazol-4-yl]methyl]benzonitrile

4-[[3-[[(2,4-difluorophenyl)methyl-[1-(4-methoxyquinolin-2-yl)propa-1,2-dienyl]amino]methyl]-1,2,4-triazol-4-yl]methyl]benzonitrile (PubChem CID 142064226) has the molecular formula C31H24F2N6O and a molecular weight of 534.57 g/mol. Its IUPAC name is 4-[[3-[[(2,4-difluorophenyl)methyl-[1-(4-methoxyquinolin-2-yl)propa-1,2-dienyl]amino]methyl]-1,2,4-triazol-4-yl]methyl]benzonitrile.

Molecular Properties

Compound Name4-[[3-[[(2,4-difluorophenyl)methyl-[1-(4-methoxyquinolin-2-yl)propa-1,2-dienyl]amino]methyl]-1,2,4-triazol-4-yl]methyl]benzonitrile
PubChem CID142064226
Molecular FormulaC31H24F2N6O
Molecular Weight534.57 g/mol
Exact Mass534.20
IUPAC Name4-[[3-[[(2,4-difluorophenyl)methyl-[1-(4-methoxyquinolin-2-yl)propa-1,2-dienyl]amino]methyl]-1,2,4-triazol-4-yl]methyl]benzonitrile
SMILESC=C=C(c1cc(OC)c2ccccc2n1)N(Cc1ccc(F)cc1F)Cc1nncn1Cc1ccc(C#N)cc1
InChIInChI=1S/C31H24F2N6O/c1-3-29(28-15-30(40-2)25-6-4-5-7-27(25)36-28)38(18-23-12-13-24(32)14-26(23)33)19-31-37-35-20-39(31)17-22-10-8-21(16-34)9-11-22/h4-15,20H,1,17-19H2,2H3
InChIKeyOPOSQRFFXMMRJC-UHFFFAOYSA-N
XLogP5.86
TPSA79.86 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500534.57
LogP ≤ 55.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 4-[[3-[[(2,4-difluorophenyl)methyl-[1-(4-methoxyquinolin-2-yl)propa-1,2-dienyl]amino]methyl]-1,2,4-triazol-4-yl]methyl]benzonitrile with MolForge

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Related Compounds

N-((4-(4-cyanobenzyl)-4H-1,2,4-triazol-3-yl)methyl)-N-(4-methoxyphenethyl)quinoline-2-carboxamide
CID 23575320
7-Methoxy-2-{4-[1-(3-methyl-butyl)-1H-tetrazol-5-ylmethyl]-piperazin-1-yl}-quinoline-3-carbonitrile
CID 645545
5-[(2-Fluorophenyl)methoxy]-[1,2,4]triazolo[4,3-a]quinoline
CID 42598233
5-[(3-Fluorophenyl)methoxy]-[1,2,4]triazolo[4,3-a]quinoline
CID 42598234
5-[(4-Fluorophenyl)methoxy]-[1,2,4]triazolo[4,3-a]quinoline
CID 42598235
5-[(4-Methylphenyl)methoxy]-[1,2,4]triazolo[4,3-a]quinoline
CID 42598472
US20240246981, Example 44
CID 171812588
6-Fluoro-2-[4-(4-methoxyphenyl)-5-(trifluoromethyl)-1,2,4-triazol-3-yl]quinoline
CID 176429899
2-[4-(4-Methoxyphenyl)-5-(trifluoromethyl)-1,2,4-triazol-3-yl]-6-methylquinoline
CID 176429900
2-[4-(4-Methoxyphenyl)-5-(trifluoromethyl)-1,2,4-triazol-3-yl]quinoline
CID 176429908
4-[[3-[(4-phenoxy-N-[4-(trifluoromethyl)pyrimidin-2-yl]anilino)methyl]-1,2,4-triazol-4-yl]methyl]benzonitrile
CID 10143057
2-[3-[4-[1-(4-Fluorophenyl)-5-(1-methyl-1,2,4-triazol-3-yl)indol-3-yl]piperidin-1-yl]propoxy]benzonitrile
CID 10152770

Frequently Asked Questions

What is the IUPAC name of 4-[[3-[[(2,4-difluorophenyl)methyl-[1-(4-methoxyquinolin-2-yl)propa-1,2-dienyl]amino]methyl]-1,2,4-triazol-4-yl]methyl]benzonitrile?
The IUPAC name of 4-[[3-[[(2,4-difluorophenyl)methyl-[1-(4-methoxyquinolin-2-yl)propa-1,2-dienyl]amino]methyl]-1,2,4-triazol-4-yl]methyl]benzonitrile (CID 142064226) is 4-[[3-[[(2,4-difluorophenyl)methyl-[1-(4-methoxyquinolin-2-yl)propa-1,2-dienyl]amino]methyl]-1,2,4-triazol-4-yl]methyl]benzonitrile.
What is the SMILES notation for 4-[[3-[[(2,4-difluorophenyl)methyl-[1-(4-methoxyquinolin-2-yl)propa-1,2-dienyl]amino]methyl]-1,2,4-triazol-4-yl]methyl]benzonitrile?
The canonical SMILES for 4-[[3-[[(2,4-difluorophenyl)methyl-[1-(4-methoxyquinolin-2-yl)propa-1,2-dienyl]amino]methyl]-1,2,4-triazol-4-yl]methyl]benzonitrile is C=C=C(c1cc(OC)c2ccccc2n1)N(Cc1ccc(F)cc1F)Cc1nncn1Cc1ccc(C#N)cc1.
What is the InChIKey of 4-[[3-[[(2,4-difluorophenyl)methyl-[1-(4-methoxyquinolin-2-yl)propa-1,2-dienyl]amino]methyl]-1,2,4-triazol-4-yl]methyl]benzonitrile?
The InChIKey is OPOSQRFFXMMRJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H24F2N6O/c1-3-29(28-15-30(40-2)25-6-4-5-7-27(25)36-28)38(18-23-12-13-24(32)14-26(23)33)19-31-37-35-20-39(31)17-22-10-8-21(16-34)9-11-22/h4-15,20H,1,17-19H2,2H3.
What are the key properties of 4-[[3-[[(2,4-difluorophenyl)methyl-[1-(4-methoxyquinolin-2-yl)propa-1,2-dienyl]amino]methyl]-1,2,4-triazol-4-yl]methyl]benzonitrile?
4-[[3-[[(2,4-difluorophenyl)methyl-[1-(4-methoxyquinolin-2-yl)propa-1,2-dienyl]amino]methyl]-1,2,4-triazol-4-yl]methyl]benzonitrile has a molecular weight of 534.57 g/mol, XLogP of 5.86, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3-[[(2,4-difluorophenyl)methyl-[1-(4-methoxyquinolin-2-yl)propa-1,2-dienyl]amino]methyl]-1,2,4-triazol-4-yl]methyl]benzonitrile is sourced from PubChem (CID 142064226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).