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

C23H25F3N2O — CID 118420366

IUPAC(2S)-2,4-dimethyl-1-[4-quinolin-4-yl-2-(trifluoromethyl)phenoxy]pentan-2-amine
SMILESCC(C)C[C@](C)(N)COc1ccc(-c2ccnc3ccccc23)cc1C(F)(F)F
InChIInChI=1S/C23H25F3N2O/c1-15(2)13-22(3,27)14-29-21-9-8-16(12-19(21)23(24,25)26)17-10-11-28-20-7-5-4-6-18(17)20/h4-12,15H,13-14,27H2,1-3H3/t22-/m0/s1
InChIKeyWLAZWTACSHXEGN-QFIPXVFZSA-N
MW402.46 g/mol
LogP6.06
Rot. Bonds6

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

(2S)-2,4-dimethyl-1-[4-quinolin-4-yl-2-(trifluoromethyl)phenoxy]pentan-2-amine (PubChem CID 118420366) has the molecular formula C23H25F3N2O and a molecular weight of 402.46 g/mol. Its IUPAC name is (2S)-2,4-dimethyl-1-[4-quinolin-4-yl-2-(trifluoromethyl)phenoxy]pentan-2-amine.

Molecular Properties

Compound Name(2S)-2,4-dimethyl-1-[4-quinolin-4-yl-2-(trifluoromethyl)phenoxy]pentan-2-amine
PubChem CID118420366
Molecular FormulaC23H25F3N2O
Molecular Weight402.46 g/mol
Exact Mass402.19
IUPAC Name(2S)-2,4-dimethyl-1-[4-quinolin-4-yl-2-(trifluoromethyl)phenoxy]pentan-2-amine
SMILESCC(C)C[C@](C)(N)COc1ccc(-c2ccnc3ccccc23)cc1C(F)(F)F
InChIInChI=1S/C23H25F3N2O/c1-15(2)13-22(3,27)14-29-21-9-8-16(12-19(21)23(24,25)26)17-10-11-28-20-7-5-4-6-18(17)20/h4-12,15H,13-14,27H2,1-3H3/t22-/m0/s1
InChIKeyWLAZWTACSHXEGN-QFIPXVFZSA-N
XLogP6.06
TPSA48.14 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500402.46
LogP ≤ 56.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2S)-2,4-dimethyl-1-[4-quinolin-4-yl-2-(trifluoromethyl)phenoxy]pentan-2-amine?
The IUPAC name of (2S)-2,4-dimethyl-1-[4-quinolin-4-yl-2-(trifluoromethyl)phenoxy]pentan-2-amine (CID 118420366) is (2S)-2,4-dimethyl-1-[4-quinolin-4-yl-2-(trifluoromethyl)phenoxy]pentan-2-amine.
What is the SMILES notation for (2S)-2,4-dimethyl-1-[4-quinolin-4-yl-2-(trifluoromethyl)phenoxy]pentan-2-amine?
The canonical SMILES for (2S)-2,4-dimethyl-1-[4-quinolin-4-yl-2-(trifluoromethyl)phenoxy]pentan-2-amine is CC(C)C[C@](C)(N)COc1ccc(-c2ccnc3ccccc23)cc1C(F)(F)F.
What is the InChIKey of (2S)-2,4-dimethyl-1-[4-quinolin-4-yl-2-(trifluoromethyl)phenoxy]pentan-2-amine?
The InChIKey is WLAZWTACSHXEGN-QFIPXVFZSA-N. The full InChI is InChI=1S/C23H25F3N2O/c1-15(2)13-22(3,27)14-29-21-9-8-16(12-19(21)23(24,25)26)17-10-11-28-20-7-5-4-6-18(17)20/h4-12,15H,13-14,27H2,1-3H3/t22-/m0/s1.
What are the key properties of (2S)-2,4-dimethyl-1-[4-quinolin-4-yl-2-(trifluoromethyl)phenoxy]pentan-2-amine?
(2S)-2,4-dimethyl-1-[4-quinolin-4-yl-2-(trifluoromethyl)phenoxy]pentan-2-amine has a molecular weight of 402.46 g/mol, XLogP of 6.06, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2,4-dimethyl-1-[4-quinolin-4-yl-2-(trifluoromethyl)phenoxy]pentan-2-amine is sourced from PubChem (CID 118420366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).