(2S)-2,4-dimethyl-1-[4-quinazolin-4-yl-2-(trifluoromethyl)phenoxy]pentan-2-amine

C22H24F3N3O — CID 118429990

IUPAC(2S)-2,4-dimethyl-1-[4-quinazolin-4-yl-2-(trifluoromethyl)phenoxy]pentan-2-amine
SMILESCC(C)C[C@](C)(N)COc1ccc(-c2ncnc3ccccc23)cc1C(F)(F)F
InChIInChI=1S/C22H24F3N3O/c1-14(2)11-21(3,26)12-29-19-9-8-15(10-17(19)22(23,24)25)20-16-6-4-5-7-18(16)27-13-28-20/h4-10,13-14H,11-12,26H2,1-3H3/t21-/m0/s1
InChIKeyXCERUKWZAADTFE-NRFANRHFSA-N
MW403.45 g/mol
LogP5.46
Rot. Bonds6

About (2S)-2,4-dimethyl-1-[4-quinazolin-4-yl-2-(trifluoromethyl)phenoxy]pentan-2-amine

(2S)-2,4-dimethyl-1-[4-quinazolin-4-yl-2-(trifluoromethyl)phenoxy]pentan-2-amine (PubChem CID 118429990) has the molecular formula C22H24F3N3O and a molecular weight of 403.45 g/mol. Its IUPAC name is (2S)-2,4-dimethyl-1-[4-quinazolin-4-yl-2-(trifluoromethyl)phenoxy]pentan-2-amine.

Molecular Properties

Compound Name(2S)-2,4-dimethyl-1-[4-quinazolin-4-yl-2-(trifluoromethyl)phenoxy]pentan-2-amine
PubChem CID118429990
Molecular FormulaC22H24F3N3O
Molecular Weight403.45 g/mol
Exact Mass403.19
IUPAC Name(2S)-2,4-dimethyl-1-[4-quinazolin-4-yl-2-(trifluoromethyl)phenoxy]pentan-2-amine
SMILESCC(C)C[C@](C)(N)COc1ccc(-c2ncnc3ccccc23)cc1C(F)(F)F
InChIInChI=1S/C22H24F3N3O/c1-14(2)11-21(3,26)12-29-19-9-8-15(10-17(19)22(23,24)25)20-16-6-4-5-7-18(16)27-13-28-20/h4-10,13-14H,11-12,26H2,1-3H3/t21-/m0/s1
InChIKeyXCERUKWZAADTFE-NRFANRHFSA-N
XLogP5.46
TPSA61.03 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500403.45
LogP ≤ 55.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2S)-2,4-dimethyl-1-[4-quinazolin-4-yl-2-(trifluoromethyl)phenoxy]pentan-2-amine?
The IUPAC name of (2S)-2,4-dimethyl-1-[4-quinazolin-4-yl-2-(trifluoromethyl)phenoxy]pentan-2-amine (CID 118429990) is (2S)-2,4-dimethyl-1-[4-quinazolin-4-yl-2-(trifluoromethyl)phenoxy]pentan-2-amine.
What is the SMILES notation for (2S)-2,4-dimethyl-1-[4-quinazolin-4-yl-2-(trifluoromethyl)phenoxy]pentan-2-amine?
The canonical SMILES for (2S)-2,4-dimethyl-1-[4-quinazolin-4-yl-2-(trifluoromethyl)phenoxy]pentan-2-amine is CC(C)C[C@](C)(N)COc1ccc(-c2ncnc3ccccc23)cc1C(F)(F)F.
What is the InChIKey of (2S)-2,4-dimethyl-1-[4-quinazolin-4-yl-2-(trifluoromethyl)phenoxy]pentan-2-amine?
The InChIKey is XCERUKWZAADTFE-NRFANRHFSA-N. The full InChI is InChI=1S/C22H24F3N3O/c1-14(2)11-21(3,26)12-29-19-9-8-15(10-17(19)22(23,24)25)20-16-6-4-5-7-18(16)27-13-28-20/h4-10,13-14H,11-12,26H2,1-3H3/t21-/m0/s1.
What are the key properties of (2S)-2,4-dimethyl-1-[4-quinazolin-4-yl-2-(trifluoromethyl)phenoxy]pentan-2-amine?
(2S)-2,4-dimethyl-1-[4-quinazolin-4-yl-2-(trifluoromethyl)phenoxy]pentan-2-amine has a molecular weight of 403.45 g/mol, XLogP of 5.46, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2,4-dimethyl-1-[4-quinazolin-4-yl-2-(trifluoromethyl)phenoxy]pentan-2-amine is sourced from PubChem (CID 118429990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).