2-phenoxy-N-[(2S)-1,1,1-trifluoro-4-(4-methylphenyl)-4-oxo-2-[4-(4,4,4-trifluorobutoxy)phenyl]butan-2-yl]acetamide

C29H27F6NO4 — CID 86685890

IUPAC2-phenoxy-N-[(2S)-1,1,1-trifluoro-4-(4-methylphenyl)-4-oxo-2-[4-(4,4,4-trifluorobutoxy)phenyl]butan-2-yl]acetamide
SMILESCc1ccc(C(=O)C[C@](NC(=O)COc2ccccc2)(c2ccc(OCCCC(F)(F)F)cc2)C(F)(F)F)cc1
InChIInChI=1S/C29H27F6NO4/c1-20-8-10-21(11-9-20)25(37)18-27(29(33,34)35,36-26(38)19-40-23-6-3-2-4-7-23)22-12-14-24(15-13-22)39-17-5-16-28(30,31)32/h2-4,6-15H,5,16-19H2,1H3,(H,36,38)/t27-/m0/s1
InChIKeyQSUWCMJTBADZRP-MHZLTWQESA-N
MW567.53 g/mol
LogP6.94
Rot. Bonds12

About 2-phenoxy-N-[(2S)-1,1,1-trifluoro-4-(4-methylphenyl)-4-oxo-2-[4-(4,4,4-trifluorobutoxy)phenyl]butan-2-yl]acetamide

2-phenoxy-N-[(2S)-1,1,1-trifluoro-4-(4-methylphenyl)-4-oxo-2-[4-(4,4,4-trifluorobutoxy)phenyl]butan-2-yl]acetamide (PubChem CID 86685890) has the molecular formula C29H27F6NO4 and a molecular weight of 567.53 g/mol. Its IUPAC name is 2-phenoxy-N-[(2S)-1,1,1-trifluoro-4-(4-methylphenyl)-4-oxo-2-[4-(4,4,4-trifluorobutoxy)phenyl]butan-2-yl]acetamide.

Molecular Properties

Compound Name2-phenoxy-N-[(2S)-1,1,1-trifluoro-4-(4-methylphenyl)-4-oxo-2-[4-(4,4,4-trifluorobutoxy)phenyl]butan-2-yl]acetamide
PubChem CID86685890
Molecular FormulaC29H27F6NO4
Molecular Weight567.53 g/mol
Exact Mass567.18
IUPAC Name2-phenoxy-N-[(2S)-1,1,1-trifluoro-4-(4-methylphenyl)-4-oxo-2-[4-(4,4,4-trifluorobutoxy)phenyl]butan-2-yl]acetamide
SMILESCc1ccc(C(=O)C[C@](NC(=O)COc2ccccc2)(c2ccc(OCCCC(F)(F)F)cc2)C(F)(F)F)cc1
InChIInChI=1S/C29H27F6NO4/c1-20-8-10-21(11-9-20)25(37)18-27(29(33,34)35,36-26(38)19-40-23-6-3-2-4-7-23)22-12-14-24(15-13-22)39-17-5-16-28(30,31)32/h2-4,6-15H,5,16-19H2,1H3,(H,36,38)/t27-/m0/s1
InChIKeyQSUWCMJTBADZRP-MHZLTWQESA-N
XLogP6.94
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500567.53
LogP ≤ 56.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(3S)-3-amino-4,4,4-trifluoro-1-(4-methylphenyl)-3-[4-(6,6,6-trifluorohexoxy)phenyl]butan-1-one
CID 86685860
methyl (3S)-3-[(2-cyanoacetyl)amino]-4,4,4-trifluoro-3-[4-(4,4,4-trifluorobutoxy)phenyl]butanoate
CID 118362594
N'-(4-methoxyphenyl)-N'-[1,1,1-trifluoro-4-(4-methylphenyl)-4-oxo-2-[4-(4,4,4-trifluorobutoxy)phenyl]butan-2-yl]propanediamide
CID 155613100
(3R)-3-amino-4,4,4-trifluoro-3-[4-(4-fluorobutoxy)phenyl]-1-(4-methylphenyl)butan-1-one
CID 90304704
4-(4,4,4-trifluorobutoxy)benzamide
CID 169016567
2-methyl-N-[1,1,1,3,3-pentafluoro-4-(4-methylphenyl)-4-oxo-2-[4-(4,4,4-trifluorobutoxy)phenyl]butan-2-yl]propane-2-sulfinamide
CID 86685885
1-phenyl-3-[4-(4,4,4-trifluorobutoxy)phenyl]propan-1-one
CID 144977551
4-[2-(4,4,4-trifluorobutoxy)ethoxy]benzoic acid
CID 82788697
ethyl 2,2-difluoro-5-phenoxypentanoate
CID 163363293
(3S)-1-(4-methylphenyl)-3-[4-(6,6,6-trifluorohexoxy)phenyl]butan-1-one
CID 163520243
4-methyl-N-[2-[(2-phenoxyacetyl)amino]ethyl]benzamide
CID 4615382
N-(1,1-diphenylethyl)-2-(4-propanoylphenoxy)acetamide
CID 56522918

Frequently Asked Questions

What is the IUPAC name of 2-phenoxy-N-[(2S)-1,1,1-trifluoro-4-(4-methylphenyl)-4-oxo-2-[4-(4,4,4-trifluorobutoxy)phenyl]butan-2-yl]acetamide?
The IUPAC name of 2-phenoxy-N-[(2S)-1,1,1-trifluoro-4-(4-methylphenyl)-4-oxo-2-[4-(4,4,4-trifluorobutoxy)phenyl]butan-2-yl]acetamide (CID 86685890) is 2-phenoxy-N-[(2S)-1,1,1-trifluoro-4-(4-methylphenyl)-4-oxo-2-[4-(4,4,4-trifluorobutoxy)phenyl]butan-2-yl]acetamide.
What is the SMILES notation for 2-phenoxy-N-[(2S)-1,1,1-trifluoro-4-(4-methylphenyl)-4-oxo-2-[4-(4,4,4-trifluorobutoxy)phenyl]butan-2-yl]acetamide?
The canonical SMILES for 2-phenoxy-N-[(2S)-1,1,1-trifluoro-4-(4-methylphenyl)-4-oxo-2-[4-(4,4,4-trifluorobutoxy)phenyl]butan-2-yl]acetamide is Cc1ccc(C(=O)C[C@](NC(=O)COc2ccccc2)(c2ccc(OCCCC(F)(F)F)cc2)C(F)(F)F)cc1.
What is the InChIKey of 2-phenoxy-N-[(2S)-1,1,1-trifluoro-4-(4-methylphenyl)-4-oxo-2-[4-(4,4,4-trifluorobutoxy)phenyl]butan-2-yl]acetamide?
The InChIKey is QSUWCMJTBADZRP-MHZLTWQESA-N. The full InChI is InChI=1S/C29H27F6NO4/c1-20-8-10-21(11-9-20)25(37)18-27(29(33,34)35,36-26(38)19-40-23-6-3-2-4-7-23)22-12-14-24(15-13-22)39-17-5-16-28(30,31)32/h2-4,6-15H,5,16-19H2,1H3,(H,36,38)/t27-/m0/s1.
What are the key properties of 2-phenoxy-N-[(2S)-1,1,1-trifluoro-4-(4-methylphenyl)-4-oxo-2-[4-(4,4,4-trifluorobutoxy)phenyl]butan-2-yl]acetamide?
2-phenoxy-N-[(2S)-1,1,1-trifluoro-4-(4-methylphenyl)-4-oxo-2-[4-(4,4,4-trifluorobutoxy)phenyl]butan-2-yl]acetamide has a molecular weight of 567.53 g/mol, XLogP of 6.94, 12 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-phenoxy-N-[(2S)-1,1,1-trifluoro-4-(4-methylphenyl)-4-oxo-2-[4-(4,4,4-trifluorobutoxy)phenyl]butan-2-yl]acetamide is sourced from PubChem (CID 86685890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).