1,1,1,4,4,4-hexafluorobutane-2,3-dione;2-(1H-indol-3-yl)-N-[(2R)-3-methyl-2-[4-(trifluoromethyl)anilino]butyl]-2-oxoacetamide

C26H22F9N3O4 — CID 160534604

IUPAC1,1,1,4,4,4-hexafluorobutane-2,3-dione;2-(1H-indol-3-yl)-N-[(2R)-3-methyl-2-[4-(trifluoromethyl)anilino]butyl]-2-oxoacetamide
SMILESCC(C)[C@H](CNC(=O)C(=O)c1c[nH]c2ccccc12)Nc1ccc(C(F)(F)F)cc1.O=C(C(=O)C(F)(F)F)C(F)(F)F
InChIInChI=1S/C22H22F3N3O2.C4F6O2/c1-13(2)19(28-15-9-7-14(8-10-15)22(23,24)25)12-27-21(30)20(29)17-11-26-18-6-4-3-5-16(17)18;5-3(6,7)1(11)2(12)4(8,9)10/h3-11,13,19,26,28H,12H2,1-2H3,(H,27,30);/t19-;/m0./s1
InChIKeyQVZHYOWRFHROID-FYZYNONXSA-N
MW611.46 g/mol
LogP5.87
Rot. Bonds8

About 1,1,1,4,4,4-hexafluorobutane-2,3-dione;2-(1H-indol-3-yl)-N-[(2R)-3-methyl-2-[4-(trifluoromethyl)anilino]butyl]-2-oxoacetamide

1,1,1,4,4,4-hexafluorobutane-2,3-dione;2-(1H-indol-3-yl)-N-[(2R)-3-methyl-2-[4-(trifluoromethyl)anilino]butyl]-2-oxoacetamide (PubChem CID 160534604) has the molecular formula C26H22F9N3O4 and a molecular weight of 611.46 g/mol. Its IUPAC name is 1,1,1,4,4,4-hexafluorobutane-2,3-dione;2-(1H-indol-3-yl)-N-[(2R)-3-methyl-2-[4-(trifluoromethyl)anilino]butyl]-2-oxoacetamide.

Molecular Properties

Compound Name1,1,1,4,4,4-hexafluorobutane-2,3-dione;2-(1H-indol-3-yl)-N-[(2R)-3-methyl-2-[4-(trifluoromethyl)anilino]butyl]-2-oxoacetamide
PubChem CID160534604
Molecular FormulaC26H22F9N3O4
Molecular Weight611.46 g/mol
Exact Mass611.15
IUPAC Name1,1,1,4,4,4-hexafluorobutane-2,3-dione;2-(1H-indol-3-yl)-N-[(2R)-3-methyl-2-[4-(trifluoromethyl)anilino]butyl]-2-oxoacetamide
SMILESCC(C)[C@H](CNC(=O)C(=O)c1c[nH]c2ccccc12)Nc1ccc(C(F)(F)F)cc1.O=C(C(=O)C(F)(F)F)C(F)(F)F
InChIInChI=1S/C22H22F3N3O2.C4F6O2/c1-13(2)19(28-15-9-7-14(8-10-15)22(23,24)25)12-27-21(30)20(29)17-11-26-18-6-4-3-5-16(17)18;5-3(6,7)1(11)2(12)4(8,9)10/h3-11,13,19,26,28H,12H2,1-2H3,(H,27,30);/t19-;/m0./s1
InChIKeyQVZHYOWRFHROID-FYZYNONXSA-N
XLogP5.87
TPSA108.13 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500611.46
LogP ≤ 55.87
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

Analyze 1,1,1,4,4,4-hexafluorobutane-2,3-dione;2-(1H-indol-3-yl)-N-[(2R)-3-methyl-2-[4-(trifluoromethyl)anilino]butyl]-2-oxoacetamide with MolForge

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Related Compounds

(2R)-N-[2-(1H-indol-3-yl)ethyl]-3-methyl-2-[4-(trifluoromethyl)anilino]butanamide
CID 11628784
(2S)-2-amino-3-methyl-N-[(2R)-3-methyl-2-[4-(trifluoromethyl)anilino]butyl]butanamide
CID 58834443
N-[(2R)-3-methyl-2-[4-(trifluoromethyl)anilino]butyl]-4-(pyridin-4-ylamino)benzamide
CID 58834495
N-[(2R)-butan-2-yl]-2-(1H-indol-3-yl)-2-oxoacetamide
CID 7117283
tert-butyl 2-[[2-(1H-indol-3-yl)-2-oxoacetyl]amino]acetate
CID 10040581
[(2R)-1-oxo-1-[4-(trifluoromethyl)anilino]propan-2-yl] 2-(1H-indol-3-yl)acetate
CID 7960233
N-(2-hydroxy-3-methylbutyl)-1H-indole-3-carboxamide
CID 113268799
ethane;2,2,2-trifluoro-1-(1H-indol-3-yl)ethanone
CID 91288381
N-[(2S)-4-(dimethylamino)butan-2-yl]-2-(1H-indol-3-yl)-2-oxoacetamide
CID 66664820
2-oxo-N-[3-[4-[3-[[2-oxo-2-[6-(trifluoromethyl)-1H-indol-3-yl]acetyl]amino]propylamino]butylamino]propyl]-2-[6-(trifluoromethyl)-1H-indol-3-yl]acetamide;bis(2,2,2-trifluoroacetic acid)
CID 155525068
N-[(2S)-2-hydroxypropyl]-N'-[4-(trifluoromethyl)phenyl]oxamide
CID 51471474
N-(2-methylbutyl)-1H-indole-3-carboxamide
CID 62694409

Frequently Asked Questions

What is the IUPAC name of 1,1,1,4,4,4-hexafluorobutane-2,3-dione;2-(1H-indol-3-yl)-N-[(2R)-3-methyl-2-[4-(trifluoromethyl)anilino]butyl]-2-oxoacetamide?
The IUPAC name of 1,1,1,4,4,4-hexafluorobutane-2,3-dione;2-(1H-indol-3-yl)-N-[(2R)-3-methyl-2-[4-(trifluoromethyl)anilino]butyl]-2-oxoacetamide (CID 160534604) is 1,1,1,4,4,4-hexafluorobutane-2,3-dione;2-(1H-indol-3-yl)-N-[(2R)-3-methyl-2-[4-(trifluoromethyl)anilino]butyl]-2-oxoacetamide.
What is the SMILES notation for 1,1,1,4,4,4-hexafluorobutane-2,3-dione;2-(1H-indol-3-yl)-N-[(2R)-3-methyl-2-[4-(trifluoromethyl)anilino]butyl]-2-oxoacetamide?
The canonical SMILES for 1,1,1,4,4,4-hexafluorobutane-2,3-dione;2-(1H-indol-3-yl)-N-[(2R)-3-methyl-2-[4-(trifluoromethyl)anilino]butyl]-2-oxoacetamide is CC(C)[C@H](CNC(=O)C(=O)c1c[nH]c2ccccc12)Nc1ccc(C(F)(F)F)cc1.O=C(C(=O)C(F)(F)F)C(F)(F)F.
What is the InChIKey of 1,1,1,4,4,4-hexafluorobutane-2,3-dione;2-(1H-indol-3-yl)-N-[(2R)-3-methyl-2-[4-(trifluoromethyl)anilino]butyl]-2-oxoacetamide?
The InChIKey is QVZHYOWRFHROID-FYZYNONXSA-N. The full InChI is InChI=1S/C22H22F3N3O2.C4F6O2/c1-13(2)19(28-15-9-7-14(8-10-15)22(23,24)25)12-27-21(30)20(29)17-11-26-18-6-4-3-5-16(17)18;5-3(6,7)1(11)2(12)4(8,9)10/h3-11,13,19,26,28H,12H2,1-2H3,(H,27,30);/t19-;/m0./s1.
What are the key properties of 1,1,1,4,4,4-hexafluorobutane-2,3-dione;2-(1H-indol-3-yl)-N-[(2R)-3-methyl-2-[4-(trifluoromethyl)anilino]butyl]-2-oxoacetamide?
1,1,1,4,4,4-hexafluorobutane-2,3-dione;2-(1H-indol-3-yl)-N-[(2R)-3-methyl-2-[4-(trifluoromethyl)anilino]butyl]-2-oxoacetamide has a molecular weight of 611.46 g/mol, XLogP of 5.87, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1,4,4,4-hexafluorobutane-2,3-dione;2-(1H-indol-3-yl)-N-[(2R)-3-methyl-2-[4-(trifluoromethyl)anilino]butyl]-2-oxoacetamide is sourced from PubChem (CID 160534604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).