(2S)-4-[2-bromo-4-[(E)-4,4,4-trifluoro-3-(4-fluoro-3-methylphenyl)but-1-enyl]phenyl]-2-methyl-4-oxo-N-(2,2,2-trifluoroethyl)butanamide

C24H21BrF7NO2 — CID 152902746

IUPAC(2S)-4-[2-bromo-4-[(E)-4,4,4-trifluoro-3-(4-fluoro-3-methylphenyl)but-1-enyl]phenyl]-2-methyl-4-oxo-N-(2,2,2-trifluoroethyl)butanamide
SMILESCc1cc(C(/C=C/c2ccc(C(=O)C[C@H](C)C(=O)NCC(F)(F)F)c(Br)c2)C(F)(F)F)ccc1F
InChIInChI=1S/C24H21BrF7NO2/c1-13-9-16(5-8-20(13)26)18(24(30,31)32)7-4-15-3-6-17(19(25)11-15)21(34)10-14(2)22(35)33-12-23(27,28)29/h3-9,11,14,18H,10,12H2,1-2H3,(H,33,35)/b7-4+/t14-,18?/m0/s1
InChIKeyUFQOYMAOURSAPN-NQHLPGIFSA-N
MW568.33 g/mol
LogP7.14
Rot. Bonds8

About (2S)-4-[2-bromo-4-[(E)-4,4,4-trifluoro-3-(4-fluoro-3-methylphenyl)but-1-enyl]phenyl]-2-methyl-4-oxo-N-(2,2,2-trifluoroethyl)butanamide

(2S)-4-[2-bromo-4-[(E)-4,4,4-trifluoro-3-(4-fluoro-3-methylphenyl)but-1-enyl]phenyl]-2-methyl-4-oxo-N-(2,2,2-trifluoroethyl)butanamide (PubChem CID 152902746) has the molecular formula C24H21BrF7NO2 and a molecular weight of 568.33 g/mol. Its IUPAC name is (2S)-4-[2-bromo-4-[(E)-4,4,4-trifluoro-3-(4-fluoro-3-methylphenyl)but-1-enyl]phenyl]-2-methyl-4-oxo-N-(2,2,2-trifluoroethyl)butanamide.

Molecular Properties

Compound Name(2S)-4-[2-bromo-4-[(E)-4,4,4-trifluoro-3-(4-fluoro-3-methylphenyl)but-1-enyl]phenyl]-2-methyl-4-oxo-N-(2,2,2-trifluoroethyl)butanamide
PubChem CID152902746
Molecular FormulaC24H21BrF7NO2
Molecular Weight568.33 g/mol
Exact Mass567.06
IUPAC Name(2S)-4-[2-bromo-4-[(E)-4,4,4-trifluoro-3-(4-fluoro-3-methylphenyl)but-1-enyl]phenyl]-2-methyl-4-oxo-N-(2,2,2-trifluoroethyl)butanamide
SMILESCc1cc(C(/C=C/c2ccc(C(=O)C[C@H](C)C(=O)NCC(F)(F)F)c(Br)c2)C(F)(F)F)ccc1F
InChIInChI=1S/C24H21BrF7NO2/c1-13-9-16(5-8-20(13)26)18(24(30,31)32)7-4-15-3-6-17(19(25)11-15)21(34)10-14(2)22(35)33-12-23(27,28)29/h3-9,11,14,18H,10,12H2,1-2H3,(H,33,35)/b7-4+/t14-,18?/m0/s1
InChIKeyUFQOYMAOURSAPN-NQHLPGIFSA-N
XLogP7.14
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500568.33
LogP ≤ 57.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze (2S)-4-[2-bromo-4-[(E)-4,4,4-trifluoro-3-(4-fluoro-3-methylphenyl)but-1-enyl]phenyl]-2-methyl-4-oxo-N-(2,2,2-trifluoroethyl)butanamide with MolForge

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Related Compounds

(2S)-4-[4-[(E)-3-(3,5-dibromophenyl)-4,4,4-trifluorobut-1-enyl]-2-methylphenyl]-2-methyl-4-oxo-N-(2,2,2-trifluoroethyl)butanamide
CID 147844038
(2S)-2-methyl-4-oxo-N-(2,2,2-trifluoroethyl)-4-[2-(trifluoromethyl)-4-[(E)-4,4,4-trifluoro-3-(3-methylphenyl)but-1-enyl]phenyl]butanamide
CID 152910065
4-[2-bromo-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]phenyl]-N-(2-fluoroethyl)-2-methyl-4-oxobutanamide
CID 159233634
(2S)-4-[2-chloro-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]phenyl]-2-methyl-4-oxo-N-(2,2,2-trifluoroethyl)butanamide
CID 146755026
2-bromo-4-[(E)-3-(4-chloro-3-methylphenyl)-4,4,4-trifluorobut-1-enyl]-N-[1-(2,2,2-trifluoroethylcarbamoyl)cyclopropyl]benzamide
CID 90227079
tert-butyl 4-[2-bromo-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]phenyl]-2-methyl-4-oxobutanoate
CID 148751489
2-bromo-4-[(E)-3-(3,5-difluoro-4-methoxyphenyl)-4,4,4-trifluorobut-1-enyl]-N-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]benzamide
CID 90226581
1-[[2-bromo-4-[3-(3,5-dibromophenyl)-4,4,4-trifluorobut-1-enyl]benzoyl]amino]-3-(2,2,2-trifluoroethyl)urea
CID 123903432
2-bromo-4-[(E)-3-(3-chloro-4-fluoro-5-methylphenyl)-4,4,4-trifluorobut-1-enyl]benzoic acid
CID 134225506
2-bromo-N-[2-(ethylcarbamothioylamino)ethyl]-4-[(E)-4,4,4-trifluoro-3-(4-fluoro-3,5-dimethylphenyl)but-1-enyl]benzamide
CID 162570948
2-bromo-4-[(E)-3-(3,4-dibromophenyl)-4,4,4-trifluorobut-1-enyl]-N-[1-(2,2,2-trifluoroethylcarbamoyl)cyclopropyl]benzamide
CID 90227100
4-[(E)-3-(3,5-dimethylphenyl)-4,4,4-trifluorobut-1-enyl]-2-methyl-N-(2,2,2-trifluoroethyl)benzamide
CID 134217705

Frequently Asked Questions

What is the IUPAC name of (2S)-4-[2-bromo-4-[(E)-4,4,4-trifluoro-3-(4-fluoro-3-methylphenyl)but-1-enyl]phenyl]-2-methyl-4-oxo-N-(2,2,2-trifluoroethyl)butanamide?
The IUPAC name of (2S)-4-[2-bromo-4-[(E)-4,4,4-trifluoro-3-(4-fluoro-3-methylphenyl)but-1-enyl]phenyl]-2-methyl-4-oxo-N-(2,2,2-trifluoroethyl)butanamide (CID 152902746) is (2S)-4-[2-bromo-4-[(E)-4,4,4-trifluoro-3-(4-fluoro-3-methylphenyl)but-1-enyl]phenyl]-2-methyl-4-oxo-N-(2,2,2-trifluoroethyl)butanamide.
What is the SMILES notation for (2S)-4-[2-bromo-4-[(E)-4,4,4-trifluoro-3-(4-fluoro-3-methylphenyl)but-1-enyl]phenyl]-2-methyl-4-oxo-N-(2,2,2-trifluoroethyl)butanamide?
The canonical SMILES for (2S)-4-[2-bromo-4-[(E)-4,4,4-trifluoro-3-(4-fluoro-3-methylphenyl)but-1-enyl]phenyl]-2-methyl-4-oxo-N-(2,2,2-trifluoroethyl)butanamide is Cc1cc(C(/C=C/c2ccc(C(=O)C[C@H](C)C(=O)NCC(F)(F)F)c(Br)c2)C(F)(F)F)ccc1F.
What is the InChIKey of (2S)-4-[2-bromo-4-[(E)-4,4,4-trifluoro-3-(4-fluoro-3-methylphenyl)but-1-enyl]phenyl]-2-methyl-4-oxo-N-(2,2,2-trifluoroethyl)butanamide?
The InChIKey is UFQOYMAOURSAPN-NQHLPGIFSA-N. The full InChI is InChI=1S/C24H21BrF7NO2/c1-13-9-16(5-8-20(13)26)18(24(30,31)32)7-4-15-3-6-17(19(25)11-15)21(34)10-14(2)22(35)33-12-23(27,28)29/h3-9,11,14,18H,10,12H2,1-2H3,(H,33,35)/b7-4+/t14-,18?/m0/s1.
What are the key properties of (2S)-4-[2-bromo-4-[(E)-4,4,4-trifluoro-3-(4-fluoro-3-methylphenyl)but-1-enyl]phenyl]-2-methyl-4-oxo-N-(2,2,2-trifluoroethyl)butanamide?
(2S)-4-[2-bromo-4-[(E)-4,4,4-trifluoro-3-(4-fluoro-3-methylphenyl)but-1-enyl]phenyl]-2-methyl-4-oxo-N-(2,2,2-trifluoroethyl)butanamide has a molecular weight of 568.33 g/mol, XLogP of 7.14, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-[2-bromo-4-[(E)-4,4,4-trifluoro-3-(4-fluoro-3-methylphenyl)but-1-enyl]phenyl]-2-methyl-4-oxo-N-(2,2,2-trifluoroethyl)butanamide is sourced from PubChem (CID 152902746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).