4-[[(4-cyanophenyl)-(3-methylimidazol-4-yl)methoxy]methyl]-3-(3,5-difluorophenyl)benzonitrile

C26H18F2N4O — CID 11224449

IUPAC4-[[(4-cyanophenyl)-(3-methylimidazol-4-yl)methoxy]methyl]-3-(3,5-difluorophenyl)benzonitrile
SMILESCn1cncc1C(OCc1ccc(C#N)cc1-c1cc(F)cc(F)c1)c1ccc(C#N)cc1
InChIInChI=1S/C26H18F2N4O/c1-32-16-31-14-25(32)26(19-5-2-17(12-29)3-6-19)33-15-20-7-4-18(13-30)8-24(20)21-9-22(27)11-23(28)10-21/h2-11,14,16,26H,15H2,1H3
InChIKeyDNZCLSGCKHYXMM-UHFFFAOYSA-N
MW440.45 g/mol
LogP5.41
Rot. Bonds6

About 4-[[(4-cyanophenyl)-(3-methylimidazol-4-yl)methoxy]methyl]-3-(3,5-difluorophenyl)benzonitrile

4-[[(4-cyanophenyl)-(3-methylimidazol-4-yl)methoxy]methyl]-3-(3,5-difluorophenyl)benzonitrile (PubChem CID 11224449) has the molecular formula C26H18F2N4O and a molecular weight of 440.45 g/mol. Its IUPAC name is 4-[[(4-cyanophenyl)-(3-methylimidazol-4-yl)methoxy]methyl]-3-(3,5-difluorophenyl)benzonitrile.

Molecular Properties

Compound Name4-[[(4-cyanophenyl)-(3-methylimidazol-4-yl)methoxy]methyl]-3-(3,5-difluorophenyl)benzonitrile
PubChem CID11224449
Molecular FormulaC26H18F2N4O
Molecular Weight440.45 g/mol
Exact Mass440.14
IUPAC Name4-[[(4-cyanophenyl)-(3-methylimidazol-4-yl)methoxy]methyl]-3-(3,5-difluorophenyl)benzonitrile
SMILESCn1cncc1C(OCc1ccc(C#N)cc1-c1cc(F)cc(F)c1)c1ccc(C#N)cc1
InChIInChI=1S/C26H18F2N4O/c1-32-16-31-14-25(32)26(19-5-2-17(12-29)3-6-19)33-15-20-7-4-18(13-30)8-24(20)21-9-22(27)11-23(28)10-21/h2-11,14,16,26H,15H2,1H3
InChIKeyDNZCLSGCKHYXMM-UHFFFAOYSA-N
XLogP5.41
TPSA74.63 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.45
LogP ≤ 55.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1-[2-(4-cyanophenyl)-2-hydroxy-2-(1-methyl-1H-imidazol-5-yl)ethyl]-5-(naphthalen-1-yl)-1,2,3,6-tetrahydropyridine-4-carbonitrile
CID 9933908
3-(3-chlorophenyl)-4-{[(4-cyanophenyl)(1-methyl-1H-imidazol-5-yl)methoxy]methyl}benzonitrile
CID 10127337
4-({[4-chloro-2-(3-chlorophenyl)phenyl]methoxy}(1-methyl-1H-imidazol-5-yl)methyl)benzonitrile
CID 10138638
4-{[(4-cyanophenyl)(1-methyl-1H-imidazol-5-yl)methoxy]methyl}-3-(3-ethoxyphenyl)benzonitrile
CID 10195107
4-{[(4-cyanophenyl)(1-methyl-1H-imidazol-5-yl)methoxy]methyl}-3-(3-methoxyphenyl)benzonitrile
CID 10238214
4-{[(4-cyanophenyl)methoxy](1-methyl-1H-imidazol-5-yl)methyl}-2-(naphthalen-1-yl)benzonitrile
CID 23646371
4-{[(4-cyanophenyl)(1-methyl-1H-imidazol-5-yl)methoxy]methyl}-3-(4-methoxyphenyl)benzonitrile
CID 11247532
4-{[(R)-(4-cyanophenyl)(1-methyl-1H-imidazol-5-yl)methoxy]methyl}-3-(3-methoxyphenyl)benzonitrile
CID 11305084
4-{[(4-cyanophenyl)(1-methyl-1H-imidazol-5-yl)methoxy]methyl}-3-(naphthalen-1-yl)benzonitrile
CID 11340002
3-(3-chlorophenyl)-4-{[(4-cyano-2-fluorophenyl)(1-methyl-1H-imidazol-5-yl)methoxy]methyl}benzonitrile
CID 11396942
4-{[(4-cyanophenyl)(1-methyl-1H-imidazol-5-yl)methoxy]methyl}-3-{[(3,5-difluorophenyl)methyl]amino}benzonitrile
CID 11419991
4-{[(4-cyanophenyl)(1-methyl-1H-imidazol-5-yl)methoxy]methyl}-3-[4-(trifluoromethoxy)phenyl]benzonitrile
CID 11431774

Frequently Asked Questions

What is the IUPAC name of 4-[[(4-cyanophenyl)-(3-methylimidazol-4-yl)methoxy]methyl]-3-(3,5-difluorophenyl)benzonitrile?
The IUPAC name of 4-[[(4-cyanophenyl)-(3-methylimidazol-4-yl)methoxy]methyl]-3-(3,5-difluorophenyl)benzonitrile (CID 11224449) is 4-[[(4-cyanophenyl)-(3-methylimidazol-4-yl)methoxy]methyl]-3-(3,5-difluorophenyl)benzonitrile.
What is the SMILES notation for 4-[[(4-cyanophenyl)-(3-methylimidazol-4-yl)methoxy]methyl]-3-(3,5-difluorophenyl)benzonitrile?
The canonical SMILES for 4-[[(4-cyanophenyl)-(3-methylimidazol-4-yl)methoxy]methyl]-3-(3,5-difluorophenyl)benzonitrile is Cn1cncc1C(OCc1ccc(C#N)cc1-c1cc(F)cc(F)c1)c1ccc(C#N)cc1.
What is the InChIKey of 4-[[(4-cyanophenyl)-(3-methylimidazol-4-yl)methoxy]methyl]-3-(3,5-difluorophenyl)benzonitrile?
The InChIKey is DNZCLSGCKHYXMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H18F2N4O/c1-32-16-31-14-25(32)26(19-5-2-17(12-29)3-6-19)33-15-20-7-4-18(13-30)8-24(20)21-9-22(27)11-23(28)10-21/h2-11,14,16,26H,15H2,1H3.
What are the key properties of 4-[[(4-cyanophenyl)-(3-methylimidazol-4-yl)methoxy]methyl]-3-(3,5-difluorophenyl)benzonitrile?
4-[[(4-cyanophenyl)-(3-methylimidazol-4-yl)methoxy]methyl]-3-(3,5-difluorophenyl)benzonitrile has a molecular weight of 440.45 g/mol, XLogP of 5.41, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(4-cyanophenyl)-(3-methylimidazol-4-yl)methoxy]methyl]-3-(3,5-difluorophenyl)benzonitrile is sourced from PubChem (CID 11224449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).