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

C27H21F2N5O — CID 11419991

IUPAC4-[[(4-cyanophenyl)-(3-methylimidazol-4-yl)methoxy]methyl]-3-[(3,5-difluorophenyl)methylamino]benzonitrile
SMILESCn1cncc1C(OCc1ccc(C#N)cc1NCc1cc(F)cc(F)c1)c1ccc(C#N)cc1
InChIInChI=1S/C27H21F2N5O/c1-34-17-32-15-26(34)27(21-5-2-18(12-30)3-6-21)35-16-22-7-4-19(13-31)10-25(22)33-14-20-8-23(28)11-24(29)9-20/h2-11,15,17,27,33H,14,16H2,1H3
InChIKeyJOPIYGRYMLDHNV-UHFFFAOYSA-N
MW469.50 g/mol
LogP5.36
Rot. Bonds8

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

4-[[(4-cyanophenyl)-(3-methylimidazol-4-yl)methoxy]methyl]-3-[(3,5-difluorophenyl)methylamino]benzonitrile (PubChem CID 11419991) has the molecular formula C27H21F2N5O and a molecular weight of 469.50 g/mol. Its IUPAC name is 4-[[(4-cyanophenyl)-(3-methylimidazol-4-yl)methoxy]methyl]-3-[(3,5-difluorophenyl)methylamino]benzonitrile.

Molecular Properties

Compound Name4-[[(4-cyanophenyl)-(3-methylimidazol-4-yl)methoxy]methyl]-3-[(3,5-difluorophenyl)methylamino]benzonitrile
PubChem CID11419991
Molecular FormulaC27H21F2N5O
Molecular Weight469.50 g/mol
Exact Mass469.17
IUPAC Name4-[[(4-cyanophenyl)-(3-methylimidazol-4-yl)methoxy]methyl]-3-[(3,5-difluorophenyl)methylamino]benzonitrile
SMILESCn1cncc1C(OCc1ccc(C#N)cc1NCc1cc(F)cc(F)c1)c1ccc(C#N)cc1
InChIInChI=1S/C27H21F2N5O/c1-34-17-32-15-26(34)27(21-5-2-18(12-30)3-6-21)35-16-22-7-4-19(13-31)10-25(22)33-14-20-8-23(28)11-24(29)9-20/h2-11,15,17,27,33H,14,16H2,1H3
InChIKeyJOPIYGRYMLDHNV-UHFFFAOYSA-N
XLogP5.36
TPSA86.66 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500469.50
LogP ≤ 55.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

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-(3,5-difluorophenyl)benzonitrile
CID 11224449
4-{[(4-cyanophenyl)(1-methyl-1H-imidazol-5-yl)methoxy]methyl}-3-(naphthalen-1-yl)benzonitrile
CID 11340002
4-{[(4-cyanophenyl)(1-methyl-1H-imidazol-5-yl)methoxy]methyl}-3-[3-(methoxymethyl)phenyl]benzonitrile
CID 11453686
6-[(4-Cyano-3-naphthalen-1-yl-phenyl)-(3-methyl-3H-imidazol-4-yl)-methoxymethyl]-nicotinonitrile
CID 9846821
6-[(4-Cyano-phenyl)-(3-methyl-3H-imidazol-4-yl)-methoxymethyl]-5-(3,5-difluoro-phenyl)-1-methyl-2-oxo-1,2-dihydro-pyridine-3-carbonitrile
CID 10116169
5-[(4-Cyano-phenyl)-(3-methyl-3H-imidazol-4-yl)-methoxymethyl]-6-(3,5-difluoro-phenyl)-pyridine-2-carbonitrile
CID 10138186
N-[5-cyano-2-[[(4-cyanophenyl)-(3-methylimidazol-4-yl)methoxy]methyl]phenyl]-4-methylbenzenesulfonamide
CID 10163807
5-[(4-Cyano-benzyloxy)-(3-methyl-3H-imidazol-4-yl)-methyl]-2''''-trifluoromethyl-biphenyl-2-carbonitrile
CID 44391941
N-(5-cyano-2-{[(4-cyanophenyl)(1-methyl-1H-imidazol-5-yl)methoxy]methyl}phenyl)benzamide
CID 11166764
4-({[4-amino-2-(3-methoxyphenyl)phenyl]methoxy}(1-methyl-1H-imidazol-5-yl)methyl)benzonitrile
CID 11327727
4-{[(4-cyanophenyl)(1-methyl-1H-imidazol-5-yl)methoxy]methyl}-3-phenylbenzonitrile
CID 11361710

Frequently Asked Questions

What is the IUPAC name of 4-[[(4-cyanophenyl)-(3-methylimidazol-4-yl)methoxy]methyl]-3-[(3,5-difluorophenyl)methylamino]benzonitrile?
The IUPAC name of 4-[[(4-cyanophenyl)-(3-methylimidazol-4-yl)methoxy]methyl]-3-[(3,5-difluorophenyl)methylamino]benzonitrile (CID 11419991) is 4-[[(4-cyanophenyl)-(3-methylimidazol-4-yl)methoxy]methyl]-3-[(3,5-difluorophenyl)methylamino]benzonitrile.
What is the SMILES notation for 4-[[(4-cyanophenyl)-(3-methylimidazol-4-yl)methoxy]methyl]-3-[(3,5-difluorophenyl)methylamino]benzonitrile?
The canonical SMILES for 4-[[(4-cyanophenyl)-(3-methylimidazol-4-yl)methoxy]methyl]-3-[(3,5-difluorophenyl)methylamino]benzonitrile is Cn1cncc1C(OCc1ccc(C#N)cc1NCc1cc(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)methylamino]benzonitrile?
The InChIKey is JOPIYGRYMLDHNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H21F2N5O/c1-34-17-32-15-26(34)27(21-5-2-18(12-30)3-6-21)35-16-22-7-4-19(13-31)10-25(22)33-14-20-8-23(28)11-24(29)9-20/h2-11,15,17,27,33H,14,16H2,1H3.
What are the key properties of 4-[[(4-cyanophenyl)-(3-methylimidazol-4-yl)methoxy]methyl]-3-[(3,5-difluorophenyl)methylamino]benzonitrile?
4-[[(4-cyanophenyl)-(3-methylimidazol-4-yl)methoxy]methyl]-3-[(3,5-difluorophenyl)methylamino]benzonitrile has a molecular weight of 469.50 g/mol, XLogP of 5.36, 8 rotatable bonds, 1 hydrogen bond donors, and 6 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)methylamino]benzonitrile is sourced from PubChem (CID 11419991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).