4-[(2,6-dimethyl-4-pyrrolidin-1-ylquinolin-7-yl)methoxy]-2-(trifluoromethyl)benzonitrile

C24H22F3N3O — CID 22054495

IUPAC4-[(2,6-dimethyl-4-pyrrolidin-1-ylquinolin-7-yl)methoxy]-2-(trifluoromethyl)benzonitrile
SMILESCc1cc(N2CCCC2)c2cc(C)c(COc3ccc(C#N)c(C(F)(F)F)c3)cc2n1
InChIInChI=1S/C24H22F3N3O/c1-15-9-20-22(29-16(2)10-23(20)30-7-3-4-8-30)11-18(15)14-31-19-6-5-17(13-28)21(12-19)24(25,26)27/h5-6,9-12H,3-4,7-8,14H2,1-2H3
InChIKeyDCIWEDMHNOWCTK-UHFFFAOYSA-N
MW425.45 g/mol
LogP5.92
Rot. Bonds4

About 4-[(2,6-dimethyl-4-pyrrolidin-1-ylquinolin-7-yl)methoxy]-2-(trifluoromethyl)benzonitrile

4-[(2,6-dimethyl-4-pyrrolidin-1-ylquinolin-7-yl)methoxy]-2-(trifluoromethyl)benzonitrile (PubChem CID 22054495) has the molecular formula C24H22F3N3O and a molecular weight of 425.45 g/mol. Its IUPAC name is 4-[(2,6-dimethyl-4-pyrrolidin-1-ylquinolin-7-yl)methoxy]-2-(trifluoromethyl)benzonitrile.

Molecular Properties

Compound Name4-[(2,6-dimethyl-4-pyrrolidin-1-ylquinolin-7-yl)methoxy]-2-(trifluoromethyl)benzonitrile
PubChem CID22054495
Molecular FormulaC24H22F3N3O
Molecular Weight425.45 g/mol
Exact Mass425.17
IUPAC Name4-[(2,6-dimethyl-4-pyrrolidin-1-ylquinolin-7-yl)methoxy]-2-(trifluoromethyl)benzonitrile
SMILESCc1cc(N2CCCC2)c2cc(C)c(COc3ccc(C#N)c(C(F)(F)F)c3)cc2n1
InChIInChI=1S/C24H22F3N3O/c1-15-9-20-22(29-16(2)10-23(20)30-7-3-4-8-30)11-18(15)14-31-19-6-5-17(13-28)21(12-19)24(25,26)27/h5-6,9-12H,3-4,7-8,14H2,1-2H3
InChIKeyDCIWEDMHNOWCTK-UHFFFAOYSA-N
XLogP5.92
TPSA49.15 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500425.45
LogP ≤ 55.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

3-Methoxy-5-(2-methylquinolin-7-yl)benzonitrile
CID 44432680
3-Ethoxy-5-(2-methylquinolin-7-yl)benzonitrile
CID 44432682
3-(4-((8-(3-(Difluoromethoxy)phenyl)quinolin-6-yl)methoxy)phenyl)propanenitrile
CID 49865643
US9902722, Example 89
CID 118419887
2-Benzoxy-5-(2-methylquinolin-7-yl)benzonitrile
CID 46888005
[8-(4-Methoxy-phenyl)-2-methyl-quinolin-4-yl]-dipropyl-amine
CID 44341902
3-(2-Methylquinolin-7-yl)-5-(trifluoromethoxy)benzonitrile
CID 44432684
3-(2-Methoxyethoxy)-5-(2-methylquinolin-7-yl)benzonitrile
CID 44432685
3-Isopropoxy-5-(2-methylquinolin-7-yl)benzonitrile
CID 44432686
3-(4-((8-(3-(Trifluoromethoxy)phenyl)quinolin-6-yl)methoxy)phenyl)propanenitrile
CID 49865603
2-(3-Phenoxyphenyl)-4-phenylquinoline-6-carbonitrile
CID 132961614
2-(3-Phenoxypropyl)-3-(trifluoromethyl)-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-6-amine
CID 71664631

Frequently Asked Questions

What is the IUPAC name of 4-[(2,6-dimethyl-4-pyrrolidin-1-ylquinolin-7-yl)methoxy]-2-(trifluoromethyl)benzonitrile?
The IUPAC name of 4-[(2,6-dimethyl-4-pyrrolidin-1-ylquinolin-7-yl)methoxy]-2-(trifluoromethyl)benzonitrile (CID 22054495) is 4-[(2,6-dimethyl-4-pyrrolidin-1-ylquinolin-7-yl)methoxy]-2-(trifluoromethyl)benzonitrile.
What is the SMILES notation for 4-[(2,6-dimethyl-4-pyrrolidin-1-ylquinolin-7-yl)methoxy]-2-(trifluoromethyl)benzonitrile?
The canonical SMILES for 4-[(2,6-dimethyl-4-pyrrolidin-1-ylquinolin-7-yl)methoxy]-2-(trifluoromethyl)benzonitrile is Cc1cc(N2CCCC2)c2cc(C)c(COc3ccc(C#N)c(C(F)(F)F)c3)cc2n1.
What is the InChIKey of 4-[(2,6-dimethyl-4-pyrrolidin-1-ylquinolin-7-yl)methoxy]-2-(trifluoromethyl)benzonitrile?
The InChIKey is DCIWEDMHNOWCTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22F3N3O/c1-15-9-20-22(29-16(2)10-23(20)30-7-3-4-8-30)11-18(15)14-31-19-6-5-17(13-28)21(12-19)24(25,26)27/h5-6,9-12H,3-4,7-8,14H2,1-2H3.
What are the key properties of 4-[(2,6-dimethyl-4-pyrrolidin-1-ylquinolin-7-yl)methoxy]-2-(trifluoromethyl)benzonitrile?
4-[(2,6-dimethyl-4-pyrrolidin-1-ylquinolin-7-yl)methoxy]-2-(trifluoromethyl)benzonitrile has a molecular weight of 425.45 g/mol, XLogP of 5.92, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2,6-dimethyl-4-pyrrolidin-1-ylquinolin-7-yl)methoxy]-2-(trifluoromethyl)benzonitrile is sourced from PubChem (CID 22054495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).