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

C26H26F5NO2 — CID 155223387

IUPAC(4S)-6-(2,2-difluoroethylamino)-4-methyl-1-[5-[4-(trifluoromethyl)phenoxy]naphthalen-2-yl]hexan-1-one
SMILESC[C@H](CCNCC(F)F)CCC(=O)c1ccc2c(Oc3ccc(C(F)(F)F)cc3)cccc2c1
InChIInChI=1S/C26H26F5NO2/c1-17(13-14-32-16-25(27)28)5-12-23(33)19-6-11-22-18(15-19)3-2-4-24(22)34-21-9-7-20(8-10-21)26(29,30)31/h2-4,6-11,15,17,25,32H,5,12-14,16H2,1H3/t17-/m0/s1
InChIKeyMCSRNBMYPCKNAH-KRWDZBQOSA-N
MW479.49 g/mol
LogP7.49
Rot. Bonds11

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

(4S)-6-(2,2-difluoroethylamino)-4-methyl-1-[5-[4-(trifluoromethyl)phenoxy]naphthalen-2-yl]hexan-1-one (PubChem CID 155223387) has the molecular formula C26H26F5NO2 and a molecular weight of 479.49 g/mol. Its IUPAC name is (4S)-6-(2,2-difluoroethylamino)-4-methyl-1-[5-[4-(trifluoromethyl)phenoxy]naphthalen-2-yl]hexan-1-one.

Molecular Properties

Compound Name(4S)-6-(2,2-difluoroethylamino)-4-methyl-1-[5-[4-(trifluoromethyl)phenoxy]naphthalen-2-yl]hexan-1-one
PubChem CID155223387
Molecular FormulaC26H26F5NO2
Molecular Weight479.49 g/mol
Exact Mass479.19
IUPAC Name(4S)-6-(2,2-difluoroethylamino)-4-methyl-1-[5-[4-(trifluoromethyl)phenoxy]naphthalen-2-yl]hexan-1-one
SMILESC[C@H](CCNCC(F)F)CCC(=O)c1ccc2c(Oc3ccc(C(F)(F)F)cc3)cccc2c1
InChIInChI=1S/C26H26F5NO2/c1-17(13-14-32-16-25(27)28)5-12-23(33)19-6-11-22-18(15-19)3-2-4-24(22)34-21-9-7-20(8-10-21)26(29,30)31/h2-4,6-11,15,17,25,32H,5,12-14,16H2,1H3/t17-/m0/s1
InChIKeyMCSRNBMYPCKNAH-KRWDZBQOSA-N
XLogP7.49
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500479.49
LogP ≤ 57.49
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-(ethylamino)-4-methyl-1-[5-[4-(trifluoromethyl)phenoxy]naphthalen-2-yl]hexan-1-one
CID 177062751
(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-(4-aminobutan-2-yl)-5-[4-(trifluoromethyl)phenoxy]naphthalene-2-carboxamide
CID 155214020
N-[(1R)-1-[1-(2,2-difluoroethyl)azetidin-3-yl]ethyl]-5-[4-(trifluoromethyl)phenoxy]naphthalene-2-carboxamide
CID 155214236
N-[(2S)-1-methoxypropan-2-yl]-5-[4-(trifluoromethyl)phenoxy]naphthalene-2-carboxamide
CID 155214013
N-ethyl-5-[4-(trifluoromethyl)phenoxy]naphthalene-2-carboxamide;formamide
CID 155713246
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-[1-[5-[4-(trifluoromethyl)phenoxy]naphthalene-2-carbonyl]azetidin-3-yl]acetamide
CID 163266717
N-cyano-5-[4-(trifluoromethyl)phenoxy]naphthalene-2-carboxamide
CID 155214031
N-[(1R)-1-(1-ethylpiperidin-4-yl)ethyl]-5-[4-(trifluoromethyl)phenoxy]naphthalene-2-carboxamide
CID 155214156

Frequently Asked Questions

What is the IUPAC name of (4S)-6-(2,2-difluoroethylamino)-4-methyl-1-[5-[4-(trifluoromethyl)phenoxy]naphthalen-2-yl]hexan-1-one?
The IUPAC name of (4S)-6-(2,2-difluoroethylamino)-4-methyl-1-[5-[4-(trifluoromethyl)phenoxy]naphthalen-2-yl]hexan-1-one (CID 155223387) is (4S)-6-(2,2-difluoroethylamino)-4-methyl-1-[5-[4-(trifluoromethyl)phenoxy]naphthalen-2-yl]hexan-1-one.
What is the SMILES notation for (4S)-6-(2,2-difluoroethylamino)-4-methyl-1-[5-[4-(trifluoromethyl)phenoxy]naphthalen-2-yl]hexan-1-one?
The canonical SMILES for (4S)-6-(2,2-difluoroethylamino)-4-methyl-1-[5-[4-(trifluoromethyl)phenoxy]naphthalen-2-yl]hexan-1-one is C[C@H](CCNCC(F)F)CCC(=O)c1ccc2c(Oc3ccc(C(F)(F)F)cc3)cccc2c1.
What is the InChIKey of (4S)-6-(2,2-difluoroethylamino)-4-methyl-1-[5-[4-(trifluoromethyl)phenoxy]naphthalen-2-yl]hexan-1-one?
The InChIKey is MCSRNBMYPCKNAH-KRWDZBQOSA-N. The full InChI is InChI=1S/C26H26F5NO2/c1-17(13-14-32-16-25(27)28)5-12-23(33)19-6-11-22-18(15-19)3-2-4-24(22)34-21-9-7-20(8-10-21)26(29,30)31/h2-4,6-11,15,17,25,32H,5,12-14,16H2,1H3/t17-/m0/s1.
What are the key properties of (4S)-6-(2,2-difluoroethylamino)-4-methyl-1-[5-[4-(trifluoromethyl)phenoxy]naphthalen-2-yl]hexan-1-one?
(4S)-6-(2,2-difluoroethylamino)-4-methyl-1-[5-[4-(trifluoromethyl)phenoxy]naphthalen-2-yl]hexan-1-one has a molecular weight of 479.49 g/mol, XLogP of 7.49, 11 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-6-(2,2-difluoroethylamino)-4-methyl-1-[5-[4-(trifluoromethyl)phenoxy]naphthalen-2-yl]hexan-1-one is sourced from PubChem (CID 155223387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).