3-[[6-methoxy-4-methyl-5-[3-(trifluoromethyl)phenoxy]quinolin-8-yl]amino]propanenitrile

C21H18F3N3O2 — CID 24758393

IUPAC3-[[6-methoxy-4-methyl-5-[3-(trifluoromethyl)phenoxy]quinolin-8-yl]amino]propanenitrile
SMILESCOc1cc(NCCC#N)c2nccc(C)c2c1Oc1cccc(C(F)(F)F)c1
InChIInChI=1S/C21H18F3N3O2/c1-13-7-10-27-19-16(26-9-4-8-25)12-17(28-2)20(18(13)19)29-15-6-3-5-14(11-15)21(22,23)24/h3,5-7,10-12,26H,4,9H2,1-2H3
InChIKeyAWJVZHUUJZRSGV-UHFFFAOYSA-N
MW401.39 g/mol
LogP5.69
Rot. Bonds6

About 3-[[6-methoxy-4-methyl-5-[3-(trifluoromethyl)phenoxy]quinolin-8-yl]amino]propanenitrile

3-[[6-methoxy-4-methyl-5-[3-(trifluoromethyl)phenoxy]quinolin-8-yl]amino]propanenitrile (PubChem CID 24758393) has the molecular formula C21H18F3N3O2 and a molecular weight of 401.39 g/mol. Its IUPAC name is 3-[[6-methoxy-4-methyl-5-[3-(trifluoromethyl)phenoxy]quinolin-8-yl]amino]propanenitrile.

Molecular Properties

Compound Name3-[[6-methoxy-4-methyl-5-[3-(trifluoromethyl)phenoxy]quinolin-8-yl]amino]propanenitrile
PubChem CID24758393
Molecular FormulaC21H18F3N3O2
Molecular Weight401.39 g/mol
Exact Mass401.14
IUPAC Name3-[[6-methoxy-4-methyl-5-[3-(trifluoromethyl)phenoxy]quinolin-8-yl]amino]propanenitrile
SMILESCOc1cc(NCCC#N)c2nccc(C)c2c1Oc1cccc(C(F)(F)F)c1
InChIInChI=1S/C21H18F3N3O2/c1-13-7-10-27-19-16(26-9-4-8-25)12-17(28-2)20(18(13)19)29-15-6-3-5-14(11-15)21(22,23)24/h3,5-7,10-12,26H,4,9H2,1-2H3
InChIKeyAWJVZHUUJZRSGV-UHFFFAOYSA-N
XLogP5.69
TPSA67.17 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500401.39
LogP ≤ 55.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[[6-methoxy-4-methyl-5-[3-(trifluoromethyl)phenoxy]quinolin-8-yl]amino]propanenitrile?
The IUPAC name of 3-[[6-methoxy-4-methyl-5-[3-(trifluoromethyl)phenoxy]quinolin-8-yl]amino]propanenitrile (CID 24758393) is 3-[[6-methoxy-4-methyl-5-[3-(trifluoromethyl)phenoxy]quinolin-8-yl]amino]propanenitrile.
What is the SMILES notation for 3-[[6-methoxy-4-methyl-5-[3-(trifluoromethyl)phenoxy]quinolin-8-yl]amino]propanenitrile?
The canonical SMILES for 3-[[6-methoxy-4-methyl-5-[3-(trifluoromethyl)phenoxy]quinolin-8-yl]amino]propanenitrile is COc1cc(NCCC#N)c2nccc(C)c2c1Oc1cccc(C(F)(F)F)c1.
What is the InChIKey of 3-[[6-methoxy-4-methyl-5-[3-(trifluoromethyl)phenoxy]quinolin-8-yl]amino]propanenitrile?
The InChIKey is AWJVZHUUJZRSGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18F3N3O2/c1-13-7-10-27-19-16(26-9-4-8-25)12-17(28-2)20(18(13)19)29-15-6-3-5-14(11-15)21(22,23)24/h3,5-7,10-12,26H,4,9H2,1-2H3.
What are the key properties of 3-[[6-methoxy-4-methyl-5-[3-(trifluoromethyl)phenoxy]quinolin-8-yl]amino]propanenitrile?
3-[[6-methoxy-4-methyl-5-[3-(trifluoromethyl)phenoxy]quinolin-8-yl]amino]propanenitrile has a molecular weight of 401.39 g/mol, XLogP of 5.69, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[6-methoxy-4-methyl-5-[3-(trifluoromethyl)phenoxy]quinolin-8-yl]amino]propanenitrile is sourced from PubChem (CID 24758393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).