N-benzyl-4-[(E)-3-(3,5-dimethylphenyl)-4,4,4-trifluorobut-1-enyl]-2-methylbenzamide

C27H26F3NO — CID 134217596

IUPACN-benzyl-4-[(E)-3-(3,5-dimethylphenyl)-4,4,4-trifluorobut-1-enyl]-2-methylbenzamide
SMILESCc1cc(C)cc(C(/C=C/c2ccc(C(=O)NCc3ccccc3)c(C)c2)C(F)(F)F)c1
InChIInChI=1S/C27H26F3NO/c1-18-13-19(2)15-23(14-18)25(27(28,29)30)12-10-21-9-11-24(20(3)16-21)26(32)31-17-22-7-5-4-6-8-22/h4-16,25H,17H2,1-3H3,(H,31,32)/b12-10+
InChIKeyMWRPPABSPRDVNT-ZRDIBKRKSA-N
MW437.51 g/mol
LogP6.90
Rot. Bonds6

About N-benzyl-4-[(E)-3-(3,5-dimethylphenyl)-4,4,4-trifluorobut-1-enyl]-2-methylbenzamide

N-benzyl-4-[(E)-3-(3,5-dimethylphenyl)-4,4,4-trifluorobut-1-enyl]-2-methylbenzamide (PubChem CID 134217596) has the molecular formula C27H26F3NO and a molecular weight of 437.51 g/mol. Its IUPAC name is N-benzyl-4-[(E)-3-(3,5-dimethylphenyl)-4,4,4-trifluorobut-1-enyl]-2-methylbenzamide.

Molecular Properties

Compound NameN-benzyl-4-[(E)-3-(3,5-dimethylphenyl)-4,4,4-trifluorobut-1-enyl]-2-methylbenzamide
PubChem CID134217596
Molecular FormulaC27H26F3NO
Molecular Weight437.51 g/mol
Exact Mass437.20
IUPAC NameN-benzyl-4-[(E)-3-(3,5-dimethylphenyl)-4,4,4-trifluorobut-1-enyl]-2-methylbenzamide
SMILESCc1cc(C)cc(C(/C=C/c2ccc(C(=O)NCc3ccccc3)c(C)c2)C(F)(F)F)c1
InChIInChI=1S/C27H26F3NO/c1-18-13-19(2)15-23(14-18)25(27(28,29)30)12-10-21-9-11-24(20(3)16-21)26(32)31-17-22-7-5-4-6-8-22/h4-16,25H,17H2,1-3H3,(H,31,32)/b12-10+
InChIKeyMWRPPABSPRDVNT-ZRDIBKRKSA-N
XLogP6.90
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500437.51
LogP ≤ 56.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

4-[(E)-3-(3,5-dimethylphenyl)-4,4,4-trifluorobut-1-enyl]-N-(furan-3-ylmethyl)-2-methylbenzamide
CID 144653302
4-[(E)-3-(3,5-dimethylphenyl)-4,4,4-trifluorobut-1-enyl]-2-methyl-N-(2,2,2-trifluoroethyl)benzamide
CID 134217705
2-methyl-N-(pyrimidin-5-ylmethyl)-4-[(E)-4,4,4-trifluoro-3-(3-methyl-5-propylphenyl)but-1-enyl]benzamide
CID 144653520
4-[(E)-3-(3,5-dichlorophenyl)-4,4,4-trifluorobut-1-enyl]-N-[(2-fluorophenyl)methyl]-2-methylbenzamide
CID 89309758
4-[(E)-3-(3,5-dichlorophenyl)-4,4,4-trifluorobut-1-enyl]-2-methyl-N-[2-(2-methylhydrazinyl)-2-oxoethyl]benzamide
CID 134217732
N-[(2-chloro-1,3-thiazol-5-yl)methyl]-4-[(E)-3-(3,5-dichlorophenyl)-4,4,4-trifluorobut-1-enyl]-2-methylbenzamide
CID 89309791
N-(1,3-benzothiazol-2-ylmethyl)-4-[(E)-3-(3,5-dichlorophenyl)-4,4,4-trifluorobut-1-enyl]-2-methylbenzamide
CID 89309793
N-[2-(1,1,1,3,3,3-hexafluoropropan-2-ylamino)-2-oxoethyl]-2-methyl-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]benzamide
CID 90226554
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-chloro-4-fluoro-5-methylphenyl)-4,4,4-trifluorobut-1-enyl]-N-[(5-chloro-2-pyridinyl)methyl]-2-methylbenzamide
CID 134222187
N-[[4-[(E)-3-(3-chloro-5-methylphenyl)-4,4,4-trifluorobut-1-enyl]phenyl]methyl]-3,3,3-trifluoropropanamide
CID 134217882
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

Frequently Asked Questions

What is the IUPAC name of N-benzyl-4-[(E)-3-(3,5-dimethylphenyl)-4,4,4-trifluorobut-1-enyl]-2-methylbenzamide?
The IUPAC name of N-benzyl-4-[(E)-3-(3,5-dimethylphenyl)-4,4,4-trifluorobut-1-enyl]-2-methylbenzamide (CID 134217596) is N-benzyl-4-[(E)-3-(3,5-dimethylphenyl)-4,4,4-trifluorobut-1-enyl]-2-methylbenzamide.
What is the SMILES notation for N-benzyl-4-[(E)-3-(3,5-dimethylphenyl)-4,4,4-trifluorobut-1-enyl]-2-methylbenzamide?
The canonical SMILES for N-benzyl-4-[(E)-3-(3,5-dimethylphenyl)-4,4,4-trifluorobut-1-enyl]-2-methylbenzamide is Cc1cc(C)cc(C(/C=C/c2ccc(C(=O)NCc3ccccc3)c(C)c2)C(F)(F)F)c1.
What is the InChIKey of N-benzyl-4-[(E)-3-(3,5-dimethylphenyl)-4,4,4-trifluorobut-1-enyl]-2-methylbenzamide?
The InChIKey is MWRPPABSPRDVNT-ZRDIBKRKSA-N. The full InChI is InChI=1S/C27H26F3NO/c1-18-13-19(2)15-23(14-18)25(27(28,29)30)12-10-21-9-11-24(20(3)16-21)26(32)31-17-22-7-5-4-6-8-22/h4-16,25H,17H2,1-3H3,(H,31,32)/b12-10+.
What are the key properties of N-benzyl-4-[(E)-3-(3,5-dimethylphenyl)-4,4,4-trifluorobut-1-enyl]-2-methylbenzamide?
N-benzyl-4-[(E)-3-(3,5-dimethylphenyl)-4,4,4-trifluorobut-1-enyl]-2-methylbenzamide has a molecular weight of 437.51 g/mol, XLogP of 6.90, 6 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-4-[(E)-3-(3,5-dimethylphenyl)-4,4,4-trifluorobut-1-enyl]-2-methylbenzamide is sourced from PubChem (CID 134217596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).