4-[[(4-cyanophenyl)-(3-methylimidazol-4-yl)methoxy]methyl]-3-[4-(trifluoromethoxy)phenyl]benzonitrile

C27H19F3N4O2 — CID 11431774

IUPAC4-[[(4-cyanophenyl)-(3-methylimidazol-4-yl)methoxy]methyl]-3-[4-(trifluoromethoxy)phenyl]benzonitrile
SMILESCn1cncc1C(OCc1ccc(C#N)cc1-c1ccc(OC(F)(F)F)cc1)c1ccc(C#N)cc1
InChIInChI=1S/C27H19F3N4O2/c1-34-17-33-15-25(34)26(21-5-2-18(13-31)3-6-21)35-16-22-7-4-19(14-32)12-24(22)20-8-10-23(11-9-20)36-27(28,29)30/h2-12,15,17,26H,16H2,1H3
InChIKeyKCUVPCKCJFTDON-UHFFFAOYSA-N
MW488.47 g/mol
LogP6.04
Rot. Bonds7

About 4-[[(4-cyanophenyl)-(3-methylimidazol-4-yl)methoxy]methyl]-3-[4-(trifluoromethoxy)phenyl]benzonitrile

4-[[(4-cyanophenyl)-(3-methylimidazol-4-yl)methoxy]methyl]-3-[4-(trifluoromethoxy)phenyl]benzonitrile (PubChem CID 11431774) has the molecular formula C27H19F3N4O2 and a molecular weight of 488.47 g/mol. Its IUPAC name is 4-[[(4-cyanophenyl)-(3-methylimidazol-4-yl)methoxy]methyl]-3-[4-(trifluoromethoxy)phenyl]benzonitrile.

Molecular Properties

Compound Name4-[[(4-cyanophenyl)-(3-methylimidazol-4-yl)methoxy]methyl]-3-[4-(trifluoromethoxy)phenyl]benzonitrile
PubChem CID11431774
Molecular FormulaC27H19F3N4O2
Molecular Weight488.47 g/mol
Exact Mass488.15
IUPAC Name4-[[(4-cyanophenyl)-(3-methylimidazol-4-yl)methoxy]methyl]-3-[4-(trifluoromethoxy)phenyl]benzonitrile
SMILESCn1cncc1C(OCc1ccc(C#N)cc1-c1ccc(OC(F)(F)F)cc1)c1ccc(C#N)cc1
InChIInChI=1S/C27H19F3N4O2/c1-34-17-33-15-25(34)26(21-5-2-18(13-31)3-6-21)35-16-22-7-4-19(14-32)12-24(22)20-8-10-23(11-9-20)36-27(28,29)30/h2-12,15,17,26H,16H2,1H3
InChIKeyKCUVPCKCJFTDON-UHFFFAOYSA-N
XLogP6.04
TPSA83.86 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.47
LogP ≤ 56.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[[(4-cyanophenyl)-(3-methylimidazol-4-yl)methoxy]methyl]-3-[4-(trifluoromethoxy)phenyl]benzonitrile?
The IUPAC name of 4-[[(4-cyanophenyl)-(3-methylimidazol-4-yl)methoxy]methyl]-3-[4-(trifluoromethoxy)phenyl]benzonitrile (CID 11431774) is 4-[[(4-cyanophenyl)-(3-methylimidazol-4-yl)methoxy]methyl]-3-[4-(trifluoromethoxy)phenyl]benzonitrile.
What is the SMILES notation for 4-[[(4-cyanophenyl)-(3-methylimidazol-4-yl)methoxy]methyl]-3-[4-(trifluoromethoxy)phenyl]benzonitrile?
The canonical SMILES for 4-[[(4-cyanophenyl)-(3-methylimidazol-4-yl)methoxy]methyl]-3-[4-(trifluoromethoxy)phenyl]benzonitrile is Cn1cncc1C(OCc1ccc(C#N)cc1-c1ccc(OC(F)(F)F)cc1)c1ccc(C#N)cc1.
What is the InChIKey of 4-[[(4-cyanophenyl)-(3-methylimidazol-4-yl)methoxy]methyl]-3-[4-(trifluoromethoxy)phenyl]benzonitrile?
The InChIKey is KCUVPCKCJFTDON-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H19F3N4O2/c1-34-17-33-15-25(34)26(21-5-2-18(13-31)3-6-21)35-16-22-7-4-19(14-32)12-24(22)20-8-10-23(11-9-20)36-27(28,29)30/h2-12,15,17,26H,16H2,1H3.
What are the key properties of 4-[[(4-cyanophenyl)-(3-methylimidazol-4-yl)methoxy]methyl]-3-[4-(trifluoromethoxy)phenyl]benzonitrile?
4-[[(4-cyanophenyl)-(3-methylimidazol-4-yl)methoxy]methyl]-3-[4-(trifluoromethoxy)phenyl]benzonitrile has a molecular weight of 488.47 g/mol, XLogP of 6.04, 7 rotatable bonds, 0 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-[4-(trifluoromethoxy)phenyl]benzonitrile is sourced from PubChem (CID 11431774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).