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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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).