4-[4-[(2S)-2-amino-2,4-dimethylpentoxy]-3-(trifluoromethyl)phenyl]quinoline-7-carbonitrile

C24H24F3N3O — CID 118419887

IUPAC4-[4-[(2S)-2-amino-2,4-dimethylpentoxy]-3-(trifluoromethyl)phenyl]quinoline-7-carbonitrile
SMILESCC(C)C[C@](C)(N)COc1ccc(-c2ccnc3cc(C#N)ccc23)cc1C(F)(F)F
InChIInChI=1S/C24H24F3N3O/c1-15(2)12-23(3,29)14-31-22-7-5-17(11-20(22)24(25,26)27)18-8-9-30-21-10-16(13-28)4-6-19(18)21/h4-11,15H,12,14,29H2,1-3H3/t23-/m0/s1
InChIKeyCBNLXZBTQVYRAC-QHCPKHFHSA-N
MW427.47 g/mol
LogP5.93
Rot. Bonds6

About 4-[4-[(2S)-2-amino-2,4-dimethylpentoxy]-3-(trifluoromethyl)phenyl]quinoline-7-carbonitrile

4-[4-[(2S)-2-amino-2,4-dimethylpentoxy]-3-(trifluoromethyl)phenyl]quinoline-7-carbonitrile (PubChem CID 118419887) has the molecular formula C24H24F3N3O and a molecular weight of 427.47 g/mol. Its IUPAC name is 4-[4-[(2S)-2-amino-2,4-dimethylpentoxy]-3-(trifluoromethyl)phenyl]quinoline-7-carbonitrile.

Molecular Properties

Compound Name4-[4-[(2S)-2-amino-2,4-dimethylpentoxy]-3-(trifluoromethyl)phenyl]quinoline-7-carbonitrile
PubChem CID118419887
Molecular FormulaC24H24F3N3O
Molecular Weight427.47 g/mol
Exact Mass427.19
IUPAC Name4-[4-[(2S)-2-amino-2,4-dimethylpentoxy]-3-(trifluoromethyl)phenyl]quinoline-7-carbonitrile
SMILESCC(C)C[C@](C)(N)COc1ccc(-c2ccnc3cc(C#N)ccc23)cc1C(F)(F)F
InChIInChI=1S/C24H24F3N3O/c1-15(2)12-23(3,29)14-31-22-7-5-17(11-20(22)24(25,26)27)18-8-9-30-21-10-16(13-28)4-6-19(18)21/h4-11,15H,12,14,29H2,1-3H3/t23-/m0/s1
InChIKeyCBNLXZBTQVYRAC-QHCPKHFHSA-N
XLogP5.93
TPSA71.93 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500427.47
LogP ≤ 55.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[(2S)-2-amino-2,4-dimethylpentoxy]-3-(trifluoromethyl)phenyl]quinoline-7-carbonitrile?
The IUPAC name of 4-[4-[(2S)-2-amino-2,4-dimethylpentoxy]-3-(trifluoromethyl)phenyl]quinoline-7-carbonitrile (CID 118419887) is 4-[4-[(2S)-2-amino-2,4-dimethylpentoxy]-3-(trifluoromethyl)phenyl]quinoline-7-carbonitrile.
What is the SMILES notation for 4-[4-[(2S)-2-amino-2,4-dimethylpentoxy]-3-(trifluoromethyl)phenyl]quinoline-7-carbonitrile?
The canonical SMILES for 4-[4-[(2S)-2-amino-2,4-dimethylpentoxy]-3-(trifluoromethyl)phenyl]quinoline-7-carbonitrile is CC(C)C[C@](C)(N)COc1ccc(-c2ccnc3cc(C#N)ccc23)cc1C(F)(F)F.
What is the InChIKey of 4-[4-[(2S)-2-amino-2,4-dimethylpentoxy]-3-(trifluoromethyl)phenyl]quinoline-7-carbonitrile?
The InChIKey is CBNLXZBTQVYRAC-QHCPKHFHSA-N. The full InChI is InChI=1S/C24H24F3N3O/c1-15(2)12-23(3,29)14-31-22-7-5-17(11-20(22)24(25,26)27)18-8-9-30-21-10-16(13-28)4-6-19(18)21/h4-11,15H,12,14,29H2,1-3H3/t23-/m0/s1.
What are the key properties of 4-[4-[(2S)-2-amino-2,4-dimethylpentoxy]-3-(trifluoromethyl)phenyl]quinoline-7-carbonitrile?
4-[4-[(2S)-2-amino-2,4-dimethylpentoxy]-3-(trifluoromethyl)phenyl]quinoline-7-carbonitrile has a molecular weight of 427.47 g/mol, XLogP of 5.93, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[(2S)-2-amino-2,4-dimethylpentoxy]-3-(trifluoromethyl)phenyl]quinoline-7-carbonitrile is sourced from PubChem (CID 118419887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).