4-[[4-fluoro-3-(trifluoromethyl)phenyl]methoxy-(3-methylimidazol-4-yl)methyl]-2-quinolin-8-ylbenzonitrile

C29H20F4N4O — CID 70132180

IUPAC4-[[4-fluoro-3-(trifluoromethyl)phenyl]methoxy-(3-methylimidazol-4-yl)methyl]-2-quinolin-8-ylbenzonitrile
SMILESCn1cncc1C(OCc1ccc(F)c(C(F)(F)F)c1)c1ccc(C#N)c(-c2cccc3cccnc23)c1
InChIInChI=1S/C29H20F4N4O/c1-37-17-35-15-26(37)28(38-16-18-7-10-25(30)24(12-18)29(31,32)33)20-8-9-21(14-34)23(13-20)22-6-2-4-19-5-3-11-36-27(19)22/h2-13,15,17,28H,16H2,1H3
InChIKeyDOYPWPPNZYLSCG-UHFFFAOYSA-N
MW516.50 g/mol
LogP6.97
Rot. Bonds6

About 4-[[4-fluoro-3-(trifluoromethyl)phenyl]methoxy-(3-methylimidazol-4-yl)methyl]-2-quinolin-8-ylbenzonitrile

4-[[4-fluoro-3-(trifluoromethyl)phenyl]methoxy-(3-methylimidazol-4-yl)methyl]-2-quinolin-8-ylbenzonitrile (PubChem CID 70132180) has the molecular formula C29H20F4N4O and a molecular weight of 516.50 g/mol. Its IUPAC name is 4-[[4-fluoro-3-(trifluoromethyl)phenyl]methoxy-(3-methylimidazol-4-yl)methyl]-2-quinolin-8-ylbenzonitrile.

Molecular Properties

Compound Name4-[[4-fluoro-3-(trifluoromethyl)phenyl]methoxy-(3-methylimidazol-4-yl)methyl]-2-quinolin-8-ylbenzonitrile
PubChem CID70132180
Molecular FormulaC29H20F4N4O
Molecular Weight516.50 g/mol
Exact Mass516.16
IUPAC Name4-[[4-fluoro-3-(trifluoromethyl)phenyl]methoxy-(3-methylimidazol-4-yl)methyl]-2-quinolin-8-ylbenzonitrile
SMILESCn1cncc1C(OCc1ccc(F)c(C(F)(F)F)c1)c1ccc(C#N)c(-c2cccc3cccnc23)c1
InChIInChI=1S/C29H20F4N4O/c1-37-17-35-15-26(37)28(38-16-18-7-10-25(30)24(12-18)29(31,32)33)20-8-9-21(14-34)23(13-20)22-6-2-4-19-5-3-11-36-27(19)22/h2-13,15,17,28H,16H2,1H3
InChIKeyDOYPWPPNZYLSCG-UHFFFAOYSA-N
XLogP6.97
TPSA63.73 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500516.50
LogP ≤ 56.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[[4-fluoro-3-(trifluoromethyl)phenyl]methoxy-(3-methylimidazol-4-yl)methyl]-2-quinolin-8-ylbenzonitrile?
The IUPAC name of 4-[[4-fluoro-3-(trifluoromethyl)phenyl]methoxy-(3-methylimidazol-4-yl)methyl]-2-quinolin-8-ylbenzonitrile (CID 70132180) is 4-[[4-fluoro-3-(trifluoromethyl)phenyl]methoxy-(3-methylimidazol-4-yl)methyl]-2-quinolin-8-ylbenzonitrile.
What is the SMILES notation for 4-[[4-fluoro-3-(trifluoromethyl)phenyl]methoxy-(3-methylimidazol-4-yl)methyl]-2-quinolin-8-ylbenzonitrile?
The canonical SMILES for 4-[[4-fluoro-3-(trifluoromethyl)phenyl]methoxy-(3-methylimidazol-4-yl)methyl]-2-quinolin-8-ylbenzonitrile is Cn1cncc1C(OCc1ccc(F)c(C(F)(F)F)c1)c1ccc(C#N)c(-c2cccc3cccnc23)c1.
What is the InChIKey of 4-[[4-fluoro-3-(trifluoromethyl)phenyl]methoxy-(3-methylimidazol-4-yl)methyl]-2-quinolin-8-ylbenzonitrile?
The InChIKey is DOYPWPPNZYLSCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H20F4N4O/c1-37-17-35-15-26(37)28(38-16-18-7-10-25(30)24(12-18)29(31,32)33)20-8-9-21(14-34)23(13-20)22-6-2-4-19-5-3-11-36-27(19)22/h2-13,15,17,28H,16H2,1H3.
What are the key properties of 4-[[4-fluoro-3-(trifluoromethyl)phenyl]methoxy-(3-methylimidazol-4-yl)methyl]-2-quinolin-8-ylbenzonitrile?
4-[[4-fluoro-3-(trifluoromethyl)phenyl]methoxy-(3-methylimidazol-4-yl)methyl]-2-quinolin-8-ylbenzonitrile has a molecular weight of 516.50 g/mol, XLogP of 6.97, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-fluoro-3-(trifluoromethyl)phenyl]methoxy-(3-methylimidazol-4-yl)methyl]-2-quinolin-8-ylbenzonitrile is sourced from PubChem (CID 70132180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).