N-[[4-[(E)-3-(3,5-dichlorophenyl)-4,4,4-trifluorobut-1-enyl]phenyl]methyl]propanamide

C20H18Cl2F3NO — CID 89309715

IUPACN-[[4-[(E)-3-(3,5-dichlorophenyl)-4,4,4-trifluorobut-1-enyl]phenyl]methyl]propanamide
SMILESCCC(=O)NCc1ccc(/C=C/C(c2cc(Cl)cc(Cl)c2)C(F)(F)F)cc1
InChIInChI=1S/C20H18Cl2F3NO/c1-2-19(27)26-12-14-5-3-13(4-6-14)7-8-18(20(23,24)25)15-9-16(21)11-17(22)10-15/h3-11,18H,2,12H2,1H3,(H,26,27)/b8-7+
InChIKeyLKXOEMAFWHVQHK-BQYQJAHWSA-N
MW416.27 g/mol
LogP6.38
Rot. Bonds6

About N-[[4-[(E)-3-(3,5-dichlorophenyl)-4,4,4-trifluorobut-1-enyl]phenyl]methyl]propanamide

N-[[4-[(E)-3-(3,5-dichlorophenyl)-4,4,4-trifluorobut-1-enyl]phenyl]methyl]propanamide (PubChem CID 89309715) has the molecular formula C20H18Cl2F3NO and a molecular weight of 416.27 g/mol. Its IUPAC name is N-[[4-[(E)-3-(3,5-dichlorophenyl)-4,4,4-trifluorobut-1-enyl]phenyl]methyl]propanamide.

Molecular Properties

Compound NameN-[[4-[(E)-3-(3,5-dichlorophenyl)-4,4,4-trifluorobut-1-enyl]phenyl]methyl]propanamide
PubChem CID89309715
Molecular FormulaC20H18Cl2F3NO
Molecular Weight416.27 g/mol
Exact Mass415.07
IUPAC NameN-[[4-[(E)-3-(3,5-dichlorophenyl)-4,4,4-trifluorobut-1-enyl]phenyl]methyl]propanamide
SMILESCCC(=O)NCc1ccc(/C=C/C(c2cc(Cl)cc(Cl)c2)C(F)(F)F)cc1
InChIInChI=1S/C20H18Cl2F3NO/c1-2-19(27)26-12-14-5-3-13(4-6-14)7-8-18(20(23,24)25)15-9-16(21)11-17(22)10-15/h3-11,18H,2,12H2,1H3,(H,26,27)/b8-7+
InChIKeyLKXOEMAFWHVQHK-BQYQJAHWSA-N
XLogP6.38
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500416.27
LogP ≤ 56.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Analyze N-[[4-[(E)-3-(3,5-dichlorophenyl)-4,4,4-trifluorobut-1-enyl]phenyl]methyl]propanamide with MolForge

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Related Compounds

N-[(4-chlorophenyl)methyl]-2-(4-methylphenyl)acetamide
CID 890251
N-[(3-chlorophenyl)methyl]-2-[3-(trifluoromethyl)phenyl]acetamide
CID 2681219
N-[[2-(3-chlorophenyl)phenyl]methyl]-N-(piperidin-4-ylmethyl)acetamide
CID 46890911
N-[[2-(3-chlorophenyl)phenyl]methyl]piperidine-4-carboxamide
CID 46890960
N-[(4-chlorophenyl)methyl]-3-phenylbutanamide
CID 2915274
3-(2,6-dichlorophenyl)-N-(4-methylbenzyl)acrylamide
CID 898775
N-[1-(4-chlorophenyl)-3-(dimethylamino)propyl]-3-[4-(trifluoromethyl)phenyl]propanamide
CID 15983447
2-[(3-chlorophenyl)methyl-methylamino]-N-[2-(4-fluorophenyl)ethyl]acetamide
CID 16196728
N-[(2-chlorophenyl)methyl]-2-[4-(2-methylpropyl)phenyl]propanamide
CID 54782252
1-[[2-(3-chloro-4-methylphenyl)phenyl]methyl]-N-(2,2,2-trifluoroethyl)piperidine-4-carboxamide
CID 134799788
N-[(2,5-dichlorophenyl)methyl]-2-[4-(2-methylpropyl)phenyl]propanamide
CID 162650656
3-(2,4-dichlorophenyl)-N-[(4-fluorophenyl)methyl]-2-methylpropanamide
CID 118727198

Frequently Asked Questions

What is the IUPAC name of N-[[4-[(E)-3-(3,5-dichlorophenyl)-4,4,4-trifluorobut-1-enyl]phenyl]methyl]propanamide?
The IUPAC name of N-[[4-[(E)-3-(3,5-dichlorophenyl)-4,4,4-trifluorobut-1-enyl]phenyl]methyl]propanamide (CID 89309715) is N-[[4-[(E)-3-(3,5-dichlorophenyl)-4,4,4-trifluorobut-1-enyl]phenyl]methyl]propanamide.
What is the SMILES notation for N-[[4-[(E)-3-(3,5-dichlorophenyl)-4,4,4-trifluorobut-1-enyl]phenyl]methyl]propanamide?
The canonical SMILES for N-[[4-[(E)-3-(3,5-dichlorophenyl)-4,4,4-trifluorobut-1-enyl]phenyl]methyl]propanamide is CCC(=O)NCc1ccc(/C=C/C(c2cc(Cl)cc(Cl)c2)C(F)(F)F)cc1.
What is the InChIKey of N-[[4-[(E)-3-(3,5-dichlorophenyl)-4,4,4-trifluorobut-1-enyl]phenyl]methyl]propanamide?
The InChIKey is LKXOEMAFWHVQHK-BQYQJAHWSA-N. The full InChI is InChI=1S/C20H18Cl2F3NO/c1-2-19(27)26-12-14-5-3-13(4-6-14)7-8-18(20(23,24)25)15-9-16(21)11-17(22)10-15/h3-11,18H,2,12H2,1H3,(H,26,27)/b8-7+.
What are the key properties of N-[[4-[(E)-3-(3,5-dichlorophenyl)-4,4,4-trifluorobut-1-enyl]phenyl]methyl]propanamide?
N-[[4-[(E)-3-(3,5-dichlorophenyl)-4,4,4-trifluorobut-1-enyl]phenyl]methyl]propanamide has a molecular weight of 416.27 g/mol, XLogP of 6.38, 6 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-[(E)-3-(3,5-dichlorophenyl)-4,4,4-trifluorobut-1-enyl]phenyl]methyl]propanamide is sourced from PubChem (CID 89309715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).