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

C26H28F3NO2 — CID 177062751

IUPAC(4S)-6-(ethylamino)-4-methyl-1-[5-[4-(trifluoromethyl)phenoxy]naphthalen-2-yl]hexan-1-one
SMILESCCNCC[C@@H](C)CCC(=O)c1ccc2c(Oc3ccc(C(F)(F)F)cc3)cccc2c1
InChIInChI=1S/C26H28F3NO2/c1-3-30-16-15-18(2)7-14-24(31)20-8-13-23-19(17-20)5-4-6-25(23)32-22-11-9-21(10-12-22)26(27,28)29/h4-6,8-13,17-18,30H,3,7,14-16H2,1-2H3/t18-/m0/s1
InChIKeyWXCSGBNYHZCEKF-SFHVURJKSA-N
MW443.51 g/mol
LogP7.25
Rot. Bonds10

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

(4S)-6-(ethylamino)-4-methyl-1-[5-[4-(trifluoromethyl)phenoxy]naphthalen-2-yl]hexan-1-one (PubChem CID 177062751) has the molecular formula C26H28F3NO2 and a molecular weight of 443.51 g/mol. Its IUPAC name is (4S)-6-(ethylamino)-4-methyl-1-[5-[4-(trifluoromethyl)phenoxy]naphthalen-2-yl]hexan-1-one.

Molecular Properties

Compound Name(4S)-6-(ethylamino)-4-methyl-1-[5-[4-(trifluoromethyl)phenoxy]naphthalen-2-yl]hexan-1-one
PubChem CID177062751
Molecular FormulaC26H28F3NO2
Molecular Weight443.51 g/mol
Exact Mass443.21
IUPAC Name(4S)-6-(ethylamino)-4-methyl-1-[5-[4-(trifluoromethyl)phenoxy]naphthalen-2-yl]hexan-1-one
SMILESCCNCC[C@@H](C)CCC(=O)c1ccc2c(Oc3ccc(C(F)(F)F)cc3)cccc2c1
InChIInChI=1S/C26H28F3NO2/c1-3-30-16-15-18(2)7-14-24(31)20-8-13-23-19(17-20)5-4-6-25(23)32-22-11-9-21(10-12-22)26(27,28)29/h4-6,8-13,17-18,30H,3,7,14-16H2,1-2H3/t18-/m0/s1
InChIKeyWXCSGBNYHZCEKF-SFHVURJKSA-N
XLogP7.25
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500443.51
LogP ≤ 57.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

(4S)-6-(2,2-difluoroethylamino)-4-methyl-1-[5-[4-(trifluoromethyl)phenoxy]naphthalen-2-yl]hexan-1-one
CID 155223387
(4S)-6-amino-4-methyl-1-[5-[4-(trifluoromethyl)phenoxy]naphthalen-2-yl]hexan-1-one
CID 155223381
propane;5-[4-(trifluoromethyl)phenoxy]naphthalene-2-carboxylic acid
CID 163266760
N-ethyl-5-[4-(trifluoromethyl)phenoxy]naphthalene-2-carboxamide;formamide
CID 155713246
N-(4-aminobutan-2-yl)-5-[4-(trifluoromethyl)phenoxy]naphthalene-2-carboxamide
CID 155214020
N-[(2S)-1-methoxypropan-2-yl]-5-[4-(trifluoromethyl)phenoxy]naphthalene-2-carboxamide
CID 155214013
N-cyano-5-[4-(trifluoromethyl)phenoxy]naphthalene-2-carboxamide
CID 155214031
N-[(2R,3S)-4-amino-3-hydroxybutan-2-yl]-5-[4-(trifluoromethyl)phenoxy]naphthalene-2-carboxamide
CID 155223368
N-[(1S)-1-(3-fluoroazetidin-3-yl)ethyl]-5-[4-(trifluoromethyl)phenoxy]naphthalene-2-carboxamide
CID 155213896
N-[(1R)-1-(1-ethylpiperidin-4-yl)ethyl]-5-[4-(trifluoromethyl)phenoxy]naphthalene-2-carboxamide
CID 155214156
N-[(1R)-1-[1-(2,2-difluoroethyl)azetidin-3-yl]ethyl]-5-[4-(trifluoromethyl)phenoxy]naphthalene-2-carboxamide
CID 155214236
N-[1-(1-benzothiophen-7-yl)ethyl]-5-[4-(trifluoromethyl)phenoxy]naphthalene-2-carboxamide
CID 155214112

Frequently Asked Questions

What is the IUPAC name of (4S)-6-(ethylamino)-4-methyl-1-[5-[4-(trifluoromethyl)phenoxy]naphthalen-2-yl]hexan-1-one?
The IUPAC name of (4S)-6-(ethylamino)-4-methyl-1-[5-[4-(trifluoromethyl)phenoxy]naphthalen-2-yl]hexan-1-one (CID 177062751) is (4S)-6-(ethylamino)-4-methyl-1-[5-[4-(trifluoromethyl)phenoxy]naphthalen-2-yl]hexan-1-one.
What is the SMILES notation for (4S)-6-(ethylamino)-4-methyl-1-[5-[4-(trifluoromethyl)phenoxy]naphthalen-2-yl]hexan-1-one?
The canonical SMILES for (4S)-6-(ethylamino)-4-methyl-1-[5-[4-(trifluoromethyl)phenoxy]naphthalen-2-yl]hexan-1-one is CCNCC[C@@H](C)CCC(=O)c1ccc2c(Oc3ccc(C(F)(F)F)cc3)cccc2c1.
What is the InChIKey of (4S)-6-(ethylamino)-4-methyl-1-[5-[4-(trifluoromethyl)phenoxy]naphthalen-2-yl]hexan-1-one?
The InChIKey is WXCSGBNYHZCEKF-SFHVURJKSA-N. The full InChI is InChI=1S/C26H28F3NO2/c1-3-30-16-15-18(2)7-14-24(31)20-8-13-23-19(17-20)5-4-6-25(23)32-22-11-9-21(10-12-22)26(27,28)29/h4-6,8-13,17-18,30H,3,7,14-16H2,1-2H3/t18-/m0/s1.
What are the key properties of (4S)-6-(ethylamino)-4-methyl-1-[5-[4-(trifluoromethyl)phenoxy]naphthalen-2-yl]hexan-1-one?
(4S)-6-(ethylamino)-4-methyl-1-[5-[4-(trifluoromethyl)phenoxy]naphthalen-2-yl]hexan-1-one has a molecular weight of 443.51 g/mol, XLogP of 7.25, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-6-(ethylamino)-4-methyl-1-[5-[4-(trifluoromethyl)phenoxy]naphthalen-2-yl]hexan-1-one is sourced from PubChem (CID 177062751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).