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

C23H20F3N3O — CID 22054565

IUPAC4-[(6-methyl-4-pyrrolidin-1-ylquinolin-7-yl)methoxy]-2-(trifluoromethyl)benzonitrile
SMILESCc1cc2c(N3CCCC3)ccnc2cc1COc1ccc(C#N)c(C(F)(F)F)c1
InChIInChI=1S/C23H20F3N3O/c1-15-10-19-21(28-7-6-22(19)29-8-2-3-9-29)11-17(15)14-30-18-5-4-16(13-27)20(12-18)23(24,25)26/h4-7,10-12H,2-3,8-9,14H2,1H3
InChIKeyIQJHPZWISVFRFY-UHFFFAOYSA-N
MW411.43 g/mol
LogP5.61
Rot. Bonds4

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

4-[(6-methyl-4-pyrrolidin-1-ylquinolin-7-yl)methoxy]-2-(trifluoromethyl)benzonitrile (PubChem CID 22054565) has the molecular formula C23H20F3N3O and a molecular weight of 411.43 g/mol. Its IUPAC name is 4-[(6-methyl-4-pyrrolidin-1-ylquinolin-7-yl)methoxy]-2-(trifluoromethyl)benzonitrile.

Molecular Properties

Compound Name4-[(6-methyl-4-pyrrolidin-1-ylquinolin-7-yl)methoxy]-2-(trifluoromethyl)benzonitrile
PubChem CID22054565
Molecular FormulaC23H20F3N3O
Molecular Weight411.43 g/mol
Exact Mass411.16
IUPAC Name4-[(6-methyl-4-pyrrolidin-1-ylquinolin-7-yl)methoxy]-2-(trifluoromethyl)benzonitrile
SMILESCc1cc2c(N3CCCC3)ccnc2cc1COc1ccc(C#N)c(C(F)(F)F)c1
InChIInChI=1S/C23H20F3N3O/c1-15-10-19-21(28-7-6-22(19)29-8-2-3-9-29)11-17(15)14-30-18-5-4-16(13-27)20(12-18)23(24,25)26/h4-7,10-12H,2-3,8-9,14H2,1H3
InChIKeyIQJHPZWISVFRFY-UHFFFAOYSA-N
XLogP5.61
TPSA49.15 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500411.43
LogP ≤ 55.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[(6-methyl-4-pyrrolidin-1-ylquinolin-7-yl)methoxy]-2-(trifluoromethyl)benzonitrile?
The IUPAC name of 4-[(6-methyl-4-pyrrolidin-1-ylquinolin-7-yl)methoxy]-2-(trifluoromethyl)benzonitrile (CID 22054565) is 4-[(6-methyl-4-pyrrolidin-1-ylquinolin-7-yl)methoxy]-2-(trifluoromethyl)benzonitrile.
What is the SMILES notation for 4-[(6-methyl-4-pyrrolidin-1-ylquinolin-7-yl)methoxy]-2-(trifluoromethyl)benzonitrile?
The canonical SMILES for 4-[(6-methyl-4-pyrrolidin-1-ylquinolin-7-yl)methoxy]-2-(trifluoromethyl)benzonitrile is Cc1cc2c(N3CCCC3)ccnc2cc1COc1ccc(C#N)c(C(F)(F)F)c1.
What is the InChIKey of 4-[(6-methyl-4-pyrrolidin-1-ylquinolin-7-yl)methoxy]-2-(trifluoromethyl)benzonitrile?
The InChIKey is IQJHPZWISVFRFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20F3N3O/c1-15-10-19-21(28-7-6-22(19)29-8-2-3-9-29)11-17(15)14-30-18-5-4-16(13-27)20(12-18)23(24,25)26/h4-7,10-12H,2-3,8-9,14H2,1H3.
What are the key properties of 4-[(6-methyl-4-pyrrolidin-1-ylquinolin-7-yl)methoxy]-2-(trifluoromethyl)benzonitrile?
4-[(6-methyl-4-pyrrolidin-1-ylquinolin-7-yl)methoxy]-2-(trifluoromethyl)benzonitrile has a molecular weight of 411.43 g/mol, XLogP of 5.61, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(6-methyl-4-pyrrolidin-1-ylquinolin-7-yl)methoxy]-2-(trifluoromethyl)benzonitrile is sourced from PubChem (CID 22054565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).