(4S)-6-amino-4-methyl-1-[5-[4-(trifluoromethyl)phenoxy]naphthalen-2-yl]hexan-1-one

C24H24F3NO2 — CID 155223381

IUPAC(4S)-6-amino-4-methyl-1-[5-[4-(trifluoromethyl)phenoxy]naphthalen-2-yl]hexan-1-one
SMILESC[C@H](CCN)CCC(=O)c1ccc2c(Oc3ccc(C(F)(F)F)cc3)cccc2c1
InChIInChI=1S/C24H24F3NO2/c1-16(13-14-28)5-12-22(29)18-6-11-21-17(15-18)3-2-4-23(21)30-20-9-7-19(8-10-20)24(25,26)27/h2-4,6-11,15-16H,5,12-14,28H2,1H3/t16-/m0/s1
InChIKeyJXIBJJFSQUEUET-INIZCTEOSA-N
MW415.46 g/mol
LogP6.60
Rot. Bonds8

About (4S)-6-amino-4-methyl-1-[5-[4-(trifluoromethyl)phenoxy]naphthalen-2-yl]hexan-1-one

(4S)-6-amino-4-methyl-1-[5-[4-(trifluoromethyl)phenoxy]naphthalen-2-yl]hexan-1-one (PubChem CID 155223381) has the molecular formula C24H24F3NO2 and a molecular weight of 415.46 g/mol. Its IUPAC name is (4S)-6-amino-4-methyl-1-[5-[4-(trifluoromethyl)phenoxy]naphthalen-2-yl]hexan-1-one.

Molecular Properties

Compound Name(4S)-6-amino-4-methyl-1-[5-[4-(trifluoromethyl)phenoxy]naphthalen-2-yl]hexan-1-one
PubChem CID155223381
Molecular FormulaC24H24F3NO2
Molecular Weight415.46 g/mol
Exact Mass415.18
IUPAC Name(4S)-6-amino-4-methyl-1-[5-[4-(trifluoromethyl)phenoxy]naphthalen-2-yl]hexan-1-one
SMILESC[C@H](CCN)CCC(=O)c1ccc2c(Oc3ccc(C(F)(F)F)cc3)cccc2c1
InChIInChI=1S/C24H24F3NO2/c1-16(13-14-28)5-12-22(29)18-6-11-21-17(15-18)3-2-4-23(21)30-20-9-7-19(8-10-20)24(25,26)27/h2-4,6-11,15-16H,5,12-14,28H2,1H3/t16-/m0/s1
InChIKeyJXIBJJFSQUEUET-INIZCTEOSA-N
XLogP6.60
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500415.46
LogP ≤ 56.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (4S)-6-amino-4-methyl-1-[5-[4-(trifluoromethyl)phenoxy]naphthalen-2-yl]hexan-1-one?
The IUPAC name of (4S)-6-amino-4-methyl-1-[5-[4-(trifluoromethyl)phenoxy]naphthalen-2-yl]hexan-1-one (CID 155223381) is (4S)-6-amino-4-methyl-1-[5-[4-(trifluoromethyl)phenoxy]naphthalen-2-yl]hexan-1-one.
What is the SMILES notation for (4S)-6-amino-4-methyl-1-[5-[4-(trifluoromethyl)phenoxy]naphthalen-2-yl]hexan-1-one?
The canonical SMILES for (4S)-6-amino-4-methyl-1-[5-[4-(trifluoromethyl)phenoxy]naphthalen-2-yl]hexan-1-one is C[C@H](CCN)CCC(=O)c1ccc2c(Oc3ccc(C(F)(F)F)cc3)cccc2c1.
What is the InChIKey of (4S)-6-amino-4-methyl-1-[5-[4-(trifluoromethyl)phenoxy]naphthalen-2-yl]hexan-1-one?
The InChIKey is JXIBJJFSQUEUET-INIZCTEOSA-N. The full InChI is InChI=1S/C24H24F3NO2/c1-16(13-14-28)5-12-22(29)18-6-11-21-17(15-18)3-2-4-23(21)30-20-9-7-19(8-10-20)24(25,26)27/h2-4,6-11,15-16H,5,12-14,28H2,1H3/t16-/m0/s1.
What are the key properties of (4S)-6-amino-4-methyl-1-[5-[4-(trifluoromethyl)phenoxy]naphthalen-2-yl]hexan-1-one?
(4S)-6-amino-4-methyl-1-[5-[4-(trifluoromethyl)phenoxy]naphthalen-2-yl]hexan-1-one has a molecular weight of 415.46 g/mol, XLogP of 6.60, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-6-amino-4-methyl-1-[5-[4-(trifluoromethyl)phenoxy]naphthalen-2-yl]hexan-1-one is sourced from PubChem (CID 155223381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).