3-methyl-N-[3-[[3-methyl-2-[(4,4,4-trifluoro-3-oxobut-1-enyl)amino]butanoyl]amino]phenyl]-2-[(4,4,4-trifluoro-3-oxobut-1-enyl)amino]butanamide

C24H28F6N4O4 — CID 4510495

IUPAC3-methyl-N-[3-[[3-methyl-2-[(4,4,4-trifluoro-3-oxobut-1-enyl)amino]butanoyl]amino]phenyl]-2-[(4,4,4-trifluoro-3-oxobut-1-enyl)amino]butanamide
SMILESCC(C)C(NC=CC(=O)C(F)(F)F)C(=O)Nc1cccc(NC(=O)C(NC=CC(=O)C(F)(F)F)C(C)C)c1
InChIInChI=1S/C24H28F6N4O4/c1-13(2)19(31-10-8-17(35)23(25,26)27)21(37)33-15-6-5-7-16(12-15)34-22(38)20(14(3)4)32-11-9-18(36)24(28,29)30/h5-14,19-20,31-32H,1-4H3,(H,33,37)(H,34,38)
InChIKeyTWTARKAIWGSHGN-UHFFFAOYSA-N
MW550.50 g/mol
LogP4.08
Rot. Bonds12

About 3-methyl-N-[3-[[3-methyl-2-[(4,4,4-trifluoro-3-oxobut-1-enyl)amino]butanoyl]amino]phenyl]-2-[(4,4,4-trifluoro-3-oxobut-1-enyl)amino]butanamide

3-methyl-N-[3-[[3-methyl-2-[(4,4,4-trifluoro-3-oxobut-1-enyl)amino]butanoyl]amino]phenyl]-2-[(4,4,4-trifluoro-3-oxobut-1-enyl)amino]butanamide (PubChem CID 4510495) has the molecular formula C24H28F6N4O4 and a molecular weight of 550.50 g/mol. Its IUPAC name is 3-methyl-N-[3-[[3-methyl-2-[(4,4,4-trifluoro-3-oxobut-1-enyl)amino]butanoyl]amino]phenyl]-2-[(4,4,4-trifluoro-3-oxobut-1-enyl)amino]butanamide.

Molecular Properties

Compound Name3-methyl-N-[3-[[3-methyl-2-[(4,4,4-trifluoro-3-oxobut-1-enyl)amino]butanoyl]amino]phenyl]-2-[(4,4,4-trifluoro-3-oxobut-1-enyl)amino]butanamide
PubChem CID4510495
Molecular FormulaC24H28F6N4O4
Molecular Weight550.50 g/mol
Exact Mass550.20
IUPAC Name3-methyl-N-[3-[[3-methyl-2-[(4,4,4-trifluoro-3-oxobut-1-enyl)amino]butanoyl]amino]phenyl]-2-[(4,4,4-trifluoro-3-oxobut-1-enyl)amino]butanamide
SMILESCC(C)C(NC=CC(=O)C(F)(F)F)C(=O)Nc1cccc(NC(=O)C(NC=CC(=O)C(F)(F)F)C(C)C)c1
InChIInChI=1S/C24H28F6N4O4/c1-13(2)19(31-10-8-17(35)23(25,26)27)21(37)33-15-6-5-7-16(12-15)34-22(38)20(14(3)4)32-11-9-18(36)24(28,29)30/h5-14,19-20,31-32H,1-4H3,(H,33,37)(H,34,38)
InChIKeyTWTARKAIWGSHGN-UHFFFAOYSA-N
XLogP4.08
TPSA116.40 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500550.50
LogP ≤ 54.08
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 3-methyl-N-[3-[[3-methyl-2-[(4,4,4-trifluoro-3-oxobut-1-enyl)amino]butanoyl]amino]phenyl]-2-[(4,4,4-trifluoro-3-oxobut-1-enyl)amino]butanamide with MolForge

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Related Compounds

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N-(3-nitrophenyl)-3-phenyl-2-[(4,4,4-trifluoro-3-oxobut-1-enyl)amino]propanamide
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1,1,1-trifluoro-4-[3-(trifluoromethyl)anilino]but-3-en-2-one
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2,6-difluoro-N-[3-methyl-1-(3-methylanilino)-1-oxobutan-2-yl]benzamide
CID 43006925
2-methyl-N-[3-(2-methylprop-2-enoylamino)phenyl]propanamide
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2-acetamido-N-(3-acetylphenyl)-3-methylbutanamide
CID 17424287
(2S)-2-amino-3-methyl-N-[3-(trifluoromethyl)phenyl]butanamide
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3-methyl-2-(3-methylbutanoylamino)-N-[3-(trifluoromethoxy)phenyl]butanamide
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2-[3-(2-methoxypropanoylamino)anilino]-N-(2,2,2-trifluoroethyl)propanamide
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Frequently Asked Questions

What is the IUPAC name of 3-methyl-N-[3-[[3-methyl-2-[(4,4,4-trifluoro-3-oxobut-1-enyl)amino]butanoyl]amino]phenyl]-2-[(4,4,4-trifluoro-3-oxobut-1-enyl)amino]butanamide?
The IUPAC name of 3-methyl-N-[3-[[3-methyl-2-[(4,4,4-trifluoro-3-oxobut-1-enyl)amino]butanoyl]amino]phenyl]-2-[(4,4,4-trifluoro-3-oxobut-1-enyl)amino]butanamide (CID 4510495) is 3-methyl-N-[3-[[3-methyl-2-[(4,4,4-trifluoro-3-oxobut-1-enyl)amino]butanoyl]amino]phenyl]-2-[(4,4,4-trifluoro-3-oxobut-1-enyl)amino]butanamide.
What is the SMILES notation for 3-methyl-N-[3-[[3-methyl-2-[(4,4,4-trifluoro-3-oxobut-1-enyl)amino]butanoyl]amino]phenyl]-2-[(4,4,4-trifluoro-3-oxobut-1-enyl)amino]butanamide?
The canonical SMILES for 3-methyl-N-[3-[[3-methyl-2-[(4,4,4-trifluoro-3-oxobut-1-enyl)amino]butanoyl]amino]phenyl]-2-[(4,4,4-trifluoro-3-oxobut-1-enyl)amino]butanamide is CC(C)C(NC=CC(=O)C(F)(F)F)C(=O)Nc1cccc(NC(=O)C(NC=CC(=O)C(F)(F)F)C(C)C)c1.
What is the InChIKey of 3-methyl-N-[3-[[3-methyl-2-[(4,4,4-trifluoro-3-oxobut-1-enyl)amino]butanoyl]amino]phenyl]-2-[(4,4,4-trifluoro-3-oxobut-1-enyl)amino]butanamide?
The InChIKey is TWTARKAIWGSHGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28F6N4O4/c1-13(2)19(31-10-8-17(35)23(25,26)27)21(37)33-15-6-5-7-16(12-15)34-22(38)20(14(3)4)32-11-9-18(36)24(28,29)30/h5-14,19-20,31-32H,1-4H3,(H,33,37)(H,34,38).
What are the key properties of 3-methyl-N-[3-[[3-methyl-2-[(4,4,4-trifluoro-3-oxobut-1-enyl)amino]butanoyl]amino]phenyl]-2-[(4,4,4-trifluoro-3-oxobut-1-enyl)amino]butanamide?
3-methyl-N-[3-[[3-methyl-2-[(4,4,4-trifluoro-3-oxobut-1-enyl)amino]butanoyl]amino]phenyl]-2-[(4,4,4-trifluoro-3-oxobut-1-enyl)amino]butanamide has a molecular weight of 550.50 g/mol, XLogP of 4.08, 12 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-N-[3-[[3-methyl-2-[(4,4,4-trifluoro-3-oxobut-1-enyl)amino]butanoyl]amino]phenyl]-2-[(4,4,4-trifluoro-3-oxobut-1-enyl)amino]butanamide is sourced from PubChem (CID 4510495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).