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

C32H36F6N4O4 — CID 6134894

IUPAC3-methyl-N-[4-[2-[4-[[3-methyl-2-[[(E)-4,4,4-trifluoro-3-oxobut-1-enyl]amino]butanoyl]amino]phenyl]ethyl]phenyl]-2-[[(E)-4,4,4-trifluoro-3-oxobut-1-enyl]amino]butanamide
SMILESCC(C)C(N/C=C/C(=O)C(F)(F)F)C(=O)Nc1ccc(CCc2ccc(NC(=O)C(N/C=C/C(=O)C(F)(F)F)C(C)C)cc2)cc1
InChIInChI=1S/C32H36F6N4O4/c1-19(2)27(39-17-15-25(43)31(33,34)35)29(45)41-23-11-7-21(8-12-23)5-6-22-9-13-24(14-10-22)42-30(46)28(20(3)4)40-18-16-26(44)32(36,37)38/h7-20,27-28,39-40H,5-6H2,1-4H3,(H,41,45)(H,42,46)/b17-15+,18-16+
InChIKeyIKCJUKBKMCDPKZ-YTEMWHBBSA-N
MW654.65 g/mol
LogP5.87
Rot. Bonds15

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

3-methyl-N-[4-[2-[4-[[3-methyl-2-[[(E)-4,4,4-trifluoro-3-oxobut-1-enyl]amino]butanoyl]amino]phenyl]ethyl]phenyl]-2-[[(E)-4,4,4-trifluoro-3-oxobut-1-enyl]amino]butanamide (PubChem CID 6134894) has the molecular formula C32H36F6N4O4 and a molecular weight of 654.65 g/mol. Its IUPAC name is 3-methyl-N-[4-[2-[4-[[3-methyl-2-[[(E)-4,4,4-trifluoro-3-oxobut-1-enyl]amino]butanoyl]amino]phenyl]ethyl]phenyl]-2-[[(E)-4,4,4-trifluoro-3-oxobut-1-enyl]amino]butanamide.

Molecular Properties

Compound Name3-methyl-N-[4-[2-[4-[[3-methyl-2-[[(E)-4,4,4-trifluoro-3-oxobut-1-enyl]amino]butanoyl]amino]phenyl]ethyl]phenyl]-2-[[(E)-4,4,4-trifluoro-3-oxobut-1-enyl]amino]butanamide
PubChem CID6134894
Molecular FormulaC32H36F6N4O4
Molecular Weight654.65 g/mol
Exact Mass654.26
IUPAC Name3-methyl-N-[4-[2-[4-[[3-methyl-2-[[(E)-4,4,4-trifluoro-3-oxobut-1-enyl]amino]butanoyl]amino]phenyl]ethyl]phenyl]-2-[[(E)-4,4,4-trifluoro-3-oxobut-1-enyl]amino]butanamide
SMILESCC(C)C(N/C=C/C(=O)C(F)(F)F)C(=O)Nc1ccc(CCc2ccc(NC(=O)C(N/C=C/C(=O)C(F)(F)F)C(C)C)cc2)cc1
InChIInChI=1S/C32H36F6N4O4/c1-19(2)27(39-17-15-25(43)31(33,34)35)29(45)41-23-11-7-21(8-12-23)5-6-22-9-13-24(14-10-22)42-30(46)28(20(3)4)40-18-16-26(44)32(36,37)38/h7-20,27-28,39-40H,5-6H2,1-4H3,(H,41,45)(H,42,46)/b17-15+,18-16+
InChIKeyIKCJUKBKMCDPKZ-YTEMWHBBSA-N
XLogP5.87
TPSA116.40 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds15
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500654.65
LogP ≤ 55.87
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-[4-[2-[4-[[3-methyl-2-[[(E)-4,4,4-trifluoro-3-oxobut-1-enyl]amino]butanoyl]amino]phenyl]ethyl]phenyl]-2-[[(E)-4,4,4-trifluoro-3-oxobut-1-enyl]amino]butanamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

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
3-phenyl-N-(4-phenylphenyl)-2-[[(E)-4,4,4-trifluoro-3-oxobut-1-enyl]amino]propanamide
CID 6134525
(2S)-2-(carbamoylamino)-N-[4-(2-hydroxyethyl)phenyl]-3-methylbutanamide
CID 51985199
(2S)-2-amino-3,3-dimethyl-N-[4-(3,3,3-trifluoropropyl)phenyl]butanamide
CID 119808845
2-methyl-N-(4-propylphenyl)propanamide
CID 58658667
3-methyl-2-[(4-propylphenyl)carbamoyl]butanoic acid
CID 115186130
N-[4-(2-aminoethyl)phenyl]-3,3,3-trifluoro-2-(trifluoromethyl)propanamide
CID 103308990
1,1,1-trifluoro-4-(2-phenylethylamino)but-3-en-2-one
CID 3572960
2-amino-3-methyl-N-(4-propylphenyl)butanamide
CID 43378687
N-[(2S)-1-(4-butylanilino)-3-methyl-1-oxobutan-2-yl]-2,6-difluorobenzamide
CID 24537925
2-amino-N-(4-propylphenyl)propanamide
CID 43378686
2-[4-[[2-(carbamoylamino)-3-methylbutanoyl]amino]phenyl]acetic acid
CID 43358520

Frequently Asked Questions

What is the IUPAC name of 3-methyl-N-[4-[2-[4-[[3-methyl-2-[[(E)-4,4,4-trifluoro-3-oxobut-1-enyl]amino]butanoyl]amino]phenyl]ethyl]phenyl]-2-[[(E)-4,4,4-trifluoro-3-oxobut-1-enyl]amino]butanamide?
The IUPAC name of 3-methyl-N-[4-[2-[4-[[3-methyl-2-[[(E)-4,4,4-trifluoro-3-oxobut-1-enyl]amino]butanoyl]amino]phenyl]ethyl]phenyl]-2-[[(E)-4,4,4-trifluoro-3-oxobut-1-enyl]amino]butanamide (CID 6134894) is 3-methyl-N-[4-[2-[4-[[3-methyl-2-[[(E)-4,4,4-trifluoro-3-oxobut-1-enyl]amino]butanoyl]amino]phenyl]ethyl]phenyl]-2-[[(E)-4,4,4-trifluoro-3-oxobut-1-enyl]amino]butanamide.
What is the SMILES notation for 3-methyl-N-[4-[2-[4-[[3-methyl-2-[[(E)-4,4,4-trifluoro-3-oxobut-1-enyl]amino]butanoyl]amino]phenyl]ethyl]phenyl]-2-[[(E)-4,4,4-trifluoro-3-oxobut-1-enyl]amino]butanamide?
The canonical SMILES for 3-methyl-N-[4-[2-[4-[[3-methyl-2-[[(E)-4,4,4-trifluoro-3-oxobut-1-enyl]amino]butanoyl]amino]phenyl]ethyl]phenyl]-2-[[(E)-4,4,4-trifluoro-3-oxobut-1-enyl]amino]butanamide is CC(C)C(N/C=C/C(=O)C(F)(F)F)C(=O)Nc1ccc(CCc2ccc(NC(=O)C(N/C=C/C(=O)C(F)(F)F)C(C)C)cc2)cc1.
What is the InChIKey of 3-methyl-N-[4-[2-[4-[[3-methyl-2-[[(E)-4,4,4-trifluoro-3-oxobut-1-enyl]amino]butanoyl]amino]phenyl]ethyl]phenyl]-2-[[(E)-4,4,4-trifluoro-3-oxobut-1-enyl]amino]butanamide?
The InChIKey is IKCJUKBKMCDPKZ-YTEMWHBBSA-N. The full InChI is InChI=1S/C32H36F6N4O4/c1-19(2)27(39-17-15-25(43)31(33,34)35)29(45)41-23-11-7-21(8-12-23)5-6-22-9-13-24(14-10-22)42-30(46)28(20(3)4)40-18-16-26(44)32(36,37)38/h7-20,27-28,39-40H,5-6H2,1-4H3,(H,41,45)(H,42,46)/b17-15+,18-16+.
What are the key properties of 3-methyl-N-[4-[2-[4-[[3-methyl-2-[[(E)-4,4,4-trifluoro-3-oxobut-1-enyl]amino]butanoyl]amino]phenyl]ethyl]phenyl]-2-[[(E)-4,4,4-trifluoro-3-oxobut-1-enyl]amino]butanamide?
3-methyl-N-[4-[2-[4-[[3-methyl-2-[[(E)-4,4,4-trifluoro-3-oxobut-1-enyl]amino]butanoyl]amino]phenyl]ethyl]phenyl]-2-[[(E)-4,4,4-trifluoro-3-oxobut-1-enyl]amino]butanamide has a molecular weight of 654.65 g/mol, XLogP of 5.87, 15 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-N-[4-[2-[4-[[3-methyl-2-[[(E)-4,4,4-trifluoro-3-oxobut-1-enyl]amino]butanoyl]amino]phenyl]ethyl]phenyl]-2-[[(E)-4,4,4-trifluoro-3-oxobut-1-enyl]amino]butanamide is sourced from PubChem (CID 6134894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).