(2S)-2,4-dimethyl-1-[2-(trifluoromethyl)-4-[7-(trifluoromethyl)quinolin-4-yl]phenoxy]pentan-2-amine

C24H24F6N2O — CID 118420007

IUPAC(2S)-2,4-dimethyl-1-[2-(trifluoromethyl)-4-[7-(trifluoromethyl)quinolin-4-yl]phenoxy]pentan-2-amine
SMILESCC(C)C[C@](C)(N)COc1ccc(-c2ccnc3cc(C(F)(F)F)ccc23)cc1C(F)(F)F
InChIInChI=1S/C24H24F6N2O/c1-14(2)12-22(3,31)13-33-21-7-4-15(10-19(21)24(28,29)30)17-8-9-32-20-11-16(23(25,26)27)5-6-18(17)20/h4-11,14H,12-13,31H2,1-3H3/t22-/m0/s1
InChIKeyOASCKTLABCKTRO-QFIPXVFZSA-N
MW470.46 g/mol
LogP7.08
Rot. Bonds6

About (2S)-2,4-dimethyl-1-[2-(trifluoromethyl)-4-[7-(trifluoromethyl)quinolin-4-yl]phenoxy]pentan-2-amine

(2S)-2,4-dimethyl-1-[2-(trifluoromethyl)-4-[7-(trifluoromethyl)quinolin-4-yl]phenoxy]pentan-2-amine (PubChem CID 118420007) has the molecular formula C24H24F6N2O and a molecular weight of 470.46 g/mol. Its IUPAC name is (2S)-2,4-dimethyl-1-[2-(trifluoromethyl)-4-[7-(trifluoromethyl)quinolin-4-yl]phenoxy]pentan-2-amine.

Molecular Properties

Compound Name(2S)-2,4-dimethyl-1-[2-(trifluoromethyl)-4-[7-(trifluoromethyl)quinolin-4-yl]phenoxy]pentan-2-amine
PubChem CID118420007
Molecular FormulaC24H24F6N2O
Molecular Weight470.46 g/mol
Exact Mass470.18
IUPAC Name(2S)-2,4-dimethyl-1-[2-(trifluoromethyl)-4-[7-(trifluoromethyl)quinolin-4-yl]phenoxy]pentan-2-amine
SMILESCC(C)C[C@](C)(N)COc1ccc(-c2ccnc3cc(C(F)(F)F)ccc23)cc1C(F)(F)F
InChIInChI=1S/C24H24F6N2O/c1-14(2)12-22(3,31)13-33-21-7-4-15(10-19(21)24(28,29)30)17-8-9-32-20-11-16(23(25,26)27)5-6-18(17)20/h4-11,14H,12-13,31H2,1-3H3/t22-/m0/s1
InChIKeyOASCKTLABCKTRO-QFIPXVFZSA-N
XLogP7.08
TPSA48.14 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.46
LogP ≤ 57.08
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-[2-(trifluoromethyl)-4-[7-(trifluoromethyl)quinolin-4-yl]phenoxy]pentan-2-amine?
The IUPAC name of (2S)-2,4-dimethyl-1-[2-(trifluoromethyl)-4-[7-(trifluoromethyl)quinolin-4-yl]phenoxy]pentan-2-amine (CID 118420007) is (2S)-2,4-dimethyl-1-[2-(trifluoromethyl)-4-[7-(trifluoromethyl)quinolin-4-yl]phenoxy]pentan-2-amine.
What is the SMILES notation for (2S)-2,4-dimethyl-1-[2-(trifluoromethyl)-4-[7-(trifluoromethyl)quinolin-4-yl]phenoxy]pentan-2-amine?
The canonical SMILES for (2S)-2,4-dimethyl-1-[2-(trifluoromethyl)-4-[7-(trifluoromethyl)quinolin-4-yl]phenoxy]pentan-2-amine is CC(C)C[C@](C)(N)COc1ccc(-c2ccnc3cc(C(F)(F)F)ccc23)cc1C(F)(F)F.
What is the InChIKey of (2S)-2,4-dimethyl-1-[2-(trifluoromethyl)-4-[7-(trifluoromethyl)quinolin-4-yl]phenoxy]pentan-2-amine?
The InChIKey is OASCKTLABCKTRO-QFIPXVFZSA-N. The full InChI is InChI=1S/C24H24F6N2O/c1-14(2)12-22(3,31)13-33-21-7-4-15(10-19(21)24(28,29)30)17-8-9-32-20-11-16(23(25,26)27)5-6-18(17)20/h4-11,14H,12-13,31H2,1-3H3/t22-/m0/s1.
What are the key properties of (2S)-2,4-dimethyl-1-[2-(trifluoromethyl)-4-[7-(trifluoromethyl)quinolin-4-yl]phenoxy]pentan-2-amine?
(2S)-2,4-dimethyl-1-[2-(trifluoromethyl)-4-[7-(trifluoromethyl)quinolin-4-yl]phenoxy]pentan-2-amine has a molecular weight of 470.46 g/mol, XLogP of 7.08, 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-[2-(trifluoromethyl)-4-[7-(trifluoromethyl)quinolin-4-yl]phenoxy]pentan-2-amine is sourced from PubChem (CID 118420007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).