2-methyl-N-(pyrimidin-5-ylmethyl)-4-[(E)-4,4,4-trifluoro-3-(3-methyl-5-propylphenyl)but-1-enyl]benzamide

C27H28F3N3O — CID 144653520

IUPAC2-methyl-N-(pyrimidin-5-ylmethyl)-4-[(E)-4,4,4-trifluoro-3-(3-methyl-5-propylphenyl)but-1-enyl]benzamide
SMILESCCCc1cc(C)cc(C(/C=C/c2ccc(C(=O)NCc3cncnc3)c(C)c2)C(F)(F)F)c1
InChIInChI=1S/C27H28F3N3O/c1-4-5-21-10-18(2)11-23(13-21)25(27(28,29)30)9-7-20-6-8-24(19(3)12-20)26(34)33-16-22-14-31-17-32-15-22/h6-15,17,25H,4-5,16H2,1-3H3,(H,33,34)/b9-7+
InChIKeyWUBCNMQMZAOOGX-VQHVLOKHSA-N
MW467.54 g/mol
LogP6.34
Rot. Bonds8

About 2-methyl-N-(pyrimidin-5-ylmethyl)-4-[(E)-4,4,4-trifluoro-3-(3-methyl-5-propylphenyl)but-1-enyl]benzamide

2-methyl-N-(pyrimidin-5-ylmethyl)-4-[(E)-4,4,4-trifluoro-3-(3-methyl-5-propylphenyl)but-1-enyl]benzamide (PubChem CID 144653520) has the molecular formula C27H28F3N3O and a molecular weight of 467.54 g/mol. Its IUPAC name is 2-methyl-N-(pyrimidin-5-ylmethyl)-4-[(E)-4,4,4-trifluoro-3-(3-methyl-5-propylphenyl)but-1-enyl]benzamide.

Molecular Properties

Compound Name2-methyl-N-(pyrimidin-5-ylmethyl)-4-[(E)-4,4,4-trifluoro-3-(3-methyl-5-propylphenyl)but-1-enyl]benzamide
PubChem CID144653520
Molecular FormulaC27H28F3N3O
Molecular Weight467.54 g/mol
Exact Mass467.22
IUPAC Name2-methyl-N-(pyrimidin-5-ylmethyl)-4-[(E)-4,4,4-trifluoro-3-(3-methyl-5-propylphenyl)but-1-enyl]benzamide
SMILESCCCc1cc(C)cc(C(/C=C/c2ccc(C(=O)NCc3cncnc3)c(C)c2)C(F)(F)F)c1
InChIInChI=1S/C27H28F3N3O/c1-4-5-21-10-18(2)11-23(13-21)25(27(28,29)30)9-7-20-6-8-24(19(3)12-20)26(34)33-16-22-14-31-17-32-15-22/h6-15,17,25H,4-5,16H2,1-3H3,(H,33,34)/b9-7+
InChIKeyWUBCNMQMZAOOGX-VQHVLOKHSA-N
XLogP6.34
TPSA54.88 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500467.54
LogP ≤ 56.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-benzyl-4-[(E)-3-(3,5-dimethylphenyl)-4,4,4-trifluorobut-1-enyl]-2-methylbenzamide
CID 134217596
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
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
4-[(E)-3-(3,5-dichlorophenyl)-4,4,4-trifluorobut-1-enyl]-N-[(2-fluorophenyl)methyl]-2-methylbenzamide
CID 89309758
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
4-[3-(3,5-dichlorophenyl)-4,4,4-trifluorobut-1-enyl]-2-methyl-N'-(pyrimidin-5-ylmethyl)benzenecarboximidamide
CID 123863503
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-dichlorophenyl)-4,4,4-trifluorobut-1-enyl]-2-methyl-N-(pyrimidin-5-ylmethyl)benzenecarboximidate
CID 144653074
N-[2-[ethylcarbamoyl(methyl)amino]ethyl]-2-methyl-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]benzamide
CID 90227138
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-(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

Frequently Asked Questions

What is the IUPAC name of 2-methyl-N-(pyrimidin-5-ylmethyl)-4-[(E)-4,4,4-trifluoro-3-(3-methyl-5-propylphenyl)but-1-enyl]benzamide?
The IUPAC name of 2-methyl-N-(pyrimidin-5-ylmethyl)-4-[(E)-4,4,4-trifluoro-3-(3-methyl-5-propylphenyl)but-1-enyl]benzamide (CID 144653520) is 2-methyl-N-(pyrimidin-5-ylmethyl)-4-[(E)-4,4,4-trifluoro-3-(3-methyl-5-propylphenyl)but-1-enyl]benzamide.
What is the SMILES notation for 2-methyl-N-(pyrimidin-5-ylmethyl)-4-[(E)-4,4,4-trifluoro-3-(3-methyl-5-propylphenyl)but-1-enyl]benzamide?
The canonical SMILES for 2-methyl-N-(pyrimidin-5-ylmethyl)-4-[(E)-4,4,4-trifluoro-3-(3-methyl-5-propylphenyl)but-1-enyl]benzamide is CCCc1cc(C)cc(C(/C=C/c2ccc(C(=O)NCc3cncnc3)c(C)c2)C(F)(F)F)c1.
What is the InChIKey of 2-methyl-N-(pyrimidin-5-ylmethyl)-4-[(E)-4,4,4-trifluoro-3-(3-methyl-5-propylphenyl)but-1-enyl]benzamide?
The InChIKey is WUBCNMQMZAOOGX-VQHVLOKHSA-N. The full InChI is InChI=1S/C27H28F3N3O/c1-4-5-21-10-18(2)11-23(13-21)25(27(28,29)30)9-7-20-6-8-24(19(3)12-20)26(34)33-16-22-14-31-17-32-15-22/h6-15,17,25H,4-5,16H2,1-3H3,(H,33,34)/b9-7+.
What are the key properties of 2-methyl-N-(pyrimidin-5-ylmethyl)-4-[(E)-4,4,4-trifluoro-3-(3-methyl-5-propylphenyl)but-1-enyl]benzamide?
2-methyl-N-(pyrimidin-5-ylmethyl)-4-[(E)-4,4,4-trifluoro-3-(3-methyl-5-propylphenyl)but-1-enyl]benzamide has a molecular weight of 467.54 g/mol, XLogP of 6.34, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-N-(pyrimidin-5-ylmethyl)-4-[(E)-4,4,4-trifluoro-3-(3-methyl-5-propylphenyl)but-1-enyl]benzamide is sourced from PubChem (CID 144653520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).