(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

C24H21Br2F6NO2 — CID 147844038

IUPAC(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
SMILESCc1cc(/C=C/C(c2cc(Br)cc(Br)c2)C(F)(F)F)ccc1C(=O)C[C@H](C)C(=O)NCC(F)(F)F
InChIInChI=1S/C24H21Br2F6NO2/c1-13-7-15(4-6-20(24(30,31)32)16-9-17(25)11-18(26)10-16)3-5-19(13)21(34)8-14(2)22(35)33-12-23(27,28)29/h3-7,9-11,14,20H,8,12H2,1-2H3,(H,33,35)/b6-4+/t14-,20?/m0/s1
InChIKeyHTNRIYXSBKTHLJ-SGRRASPYSA-N
MW629.23 g/mol
LogP7.77
Rot. Bonds8

About (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

(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 (PubChem CID 147844038) has the molecular formula C24H21Br2F6NO2 and a molecular weight of 629.23 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID147844038
Molecular FormulaC24H21Br2F6NO2
Molecular Weight629.23 g/mol
Exact Mass626.98
IUPAC Name(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
SMILESCc1cc(/C=C/C(c2cc(Br)cc(Br)c2)C(F)(F)F)ccc1C(=O)C[C@H](C)C(=O)NCC(F)(F)F
InChIInChI=1S/C24H21Br2F6NO2/c1-13-7-15(4-6-20(24(30,31)32)16-9-17(25)11-18(26)10-16)3-5-19(13)21(34)8-14(2)22(35)33-12-23(27,28)29/h3-7,9-11,14,20H,8,12H2,1-2H3,(H,33,35)/b6-4+/t14-,20?/m0/s1
InChIKeyHTNRIYXSBKTHLJ-SGRRASPYSA-N
XLogP7.77
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500629.23
LogP ≤ 57.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze (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 with MolForge

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Related Compounds

(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
(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
4-[(E)-3-(3,5-dibromophenyl)-4,4,4-trifluorobut-1-enyl]-2-methylbenzoic acid
CID 90216478
(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-[(E)-3-(3,5-dimethylphenyl)-4,4,4-trifluorobut-1-enyl]-2-methyl-N-(2,2,2-trifluoroethyl)benzamide
CID 134217705
1-[[2-bromo-4-[3-(3,5-dibromophenyl)-4,4,4-trifluorobut-1-enyl]benzoyl]amino]-3-(2,2,2-trifluoroethyl)urea
CID 123903432
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
1-[[2-methyl-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]benzoyl]amino]-3-(2,2,2-trifluoroethyl)urea
CID 90227115
4-[2-chloro-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]phenyl]-N-(1,1,1,3,3,3-hexafluoropropan-2-yl)-2-methyl-4-oxobutanamide
CID 149444480
2-chloro-4-[(E)-3-(3,5-dibromophenyl)-4,4,4-trifluorobut-1-enyl]benzoic acid
CID 90216471
2-methyl-N-[2-sulfanylidene-2-(2,2,2-trifluoroethylamino)ethyl]-4-[4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]benzamide
CID 123843956
4-[(E)-3-(3,5-dibromophenyl)-4,4,4-trifluorobut-1-enyl]-N-[2-oxo-2-(1,1,1-trifluoropropan-2-ylamino)ethyl]-2-(trifluoromethyl)benzamide
CID 90226695

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is Cc1cc(/C=C/C(c2cc(Br)cc(Br)c2)C(F)(F)F)ccc1C(=O)C[C@H](C)C(=O)NCC(F)(F)F.
What is the InChIKey of (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?
The InChIKey is HTNRIYXSBKTHLJ-SGRRASPYSA-N. The full InChI is InChI=1S/C24H21Br2F6NO2/c1-13-7-15(4-6-20(24(30,31)32)16-9-17(25)11-18(26)10-16)3-5-19(13)21(34)8-14(2)22(35)33-12-23(27,28)29/h3-7,9-11,14,20H,8,12H2,1-2H3,(H,33,35)/b6-4+/t14-,20?/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 629.23 g/mol, XLogP of 7.77, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 147844038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).