(E,2S,3S)-N-benzyl-3-methyl-2-(4-methylphenyl)-5-[4-(trifluoromethyl)phenyl]pent-4-enamide

C27H26F3NO — CID 164899001

IUPAC(E,2S,3S)-N-benzyl-3-methyl-2-(4-methylphenyl)-5-[4-(trifluoromethyl)phenyl]pent-4-enamide
SMILESCc1ccc([C@@H](C(=O)NCc2ccccc2)[C@@H](C)/C=C/c2ccc(C(F)(F)F)cc2)cc1
InChIInChI=1S/C27H26F3NO/c1-19-8-14-23(15-9-19)25(26(32)31-18-22-6-4-3-5-7-22)20(2)10-11-21-12-16-24(17-13-21)27(28,29)30/h3-17,20,25H,18H2,1-2H3,(H,31,32)/b11-10+/t20-,25-/m0/s1
InChIKeyWKMOEOIGPPONIG-OZLRCLKISA-N
MW437.51 g/mol
LogP6.76
Rot. Bonds7

About (E,2S,3S)-N-benzyl-3-methyl-2-(4-methylphenyl)-5-[4-(trifluoromethyl)phenyl]pent-4-enamide

(E,2S,3S)-N-benzyl-3-methyl-2-(4-methylphenyl)-5-[4-(trifluoromethyl)phenyl]pent-4-enamide (PubChem CID 164899001) has the molecular formula C27H26F3NO and a molecular weight of 437.51 g/mol. Its IUPAC name is (E,2S,3S)-N-benzyl-3-methyl-2-(4-methylphenyl)-5-[4-(trifluoromethyl)phenyl]pent-4-enamide.

Molecular Properties

Compound Name(E,2S,3S)-N-benzyl-3-methyl-2-(4-methylphenyl)-5-[4-(trifluoromethyl)phenyl]pent-4-enamide
PubChem CID164899001
Molecular FormulaC27H26F3NO
Molecular Weight437.51 g/mol
Exact Mass437.20
IUPAC Name(E,2S,3S)-N-benzyl-3-methyl-2-(4-methylphenyl)-5-[4-(trifluoromethyl)phenyl]pent-4-enamide
SMILESCc1ccc([C@@H](C(=O)NCc2ccccc2)[C@@H](C)/C=C/c2ccc(C(F)(F)F)cc2)cc1
InChIInChI=1S/C27H26F3NO/c1-19-8-14-23(15-9-19)25(26(32)31-18-22-6-4-3-5-7-22)20(2)10-11-21-12-16-24(17-13-21)27(28,29)30/h3-17,20,25H,18H2,1-2H3,(H,31,32)/b11-10+/t20-,25-/m0/s1
InChIKeyWKMOEOIGPPONIG-OZLRCLKISA-N
XLogP6.76
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500437.51
LogP ≤ 56.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Analyze (E,2S,3S)-N-benzyl-3-methyl-2-(4-methylphenyl)-5-[4-(trifluoromethyl)phenyl]pent-4-enamide with MolForge

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Related Compounds

methyl 4-[(E,3S,4S)-5-(benzylamino)-3-methyl-4-(4-methylphenyl)-5-oxopent-1-enyl]benzoate
CID 164898993
(E,2S,3S)-N-benzyl-3-methyl-2,5-diphenylpent-4-enamide
CID 164898987
2-phenyl-N-[[4-(trifluoromethyl)phenyl]methyl]propanamide
CID 102432449
(E,2S,3R)-N-benzyl-2-(2,3-dihydro-1-benzofuran-5-yl)-3-methyl-5-phenylpent-4-enamide
CID 164898975
4-[(E)-3-methylbut-1-enyl]-N-[[3-(trifluoromethyl)phenyl]methyl]benzamide
CID 59811276
1-benzyl-3-[2-hydroxy-2-[4-(trifluoromethyl)phenyl]ethyl]urea
CID 56765522
2-(4-methylphenyl)-N-[[4-(trifluoromethyl)phenyl]methyl]acetamide
CID 27052812
(E,2R,3S)-N-benzyl-3-methyl-5-phenyl-2-phenylsulfanylpent-4-enamide
CID 164898997
(2R,3R)-N-benzyl-2-(4-methylphenyl)-3-(3-phenylpropoxy)pent-4-enamide
CID 164579293
tert-butyl N-[1-[[2-(benzylamino)-1-(4-methylphenyl)-2-oxoethyl]-cyclopropylamino]-1-oxopropan-2-yl]carbamate
CID 18010874
(E,2R)-2-hydroxy-N-phenyl-4-[4-(trifluoromethyl)phenyl]but-3-enamide
CID 11954690
N-benzyl-2-[4-[(E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoyl]piperazin-1-yl]acetamide
CID 30457276

Frequently Asked Questions

What is the IUPAC name of (E,2S,3S)-N-benzyl-3-methyl-2-(4-methylphenyl)-5-[4-(trifluoromethyl)phenyl]pent-4-enamide?
The IUPAC name of (E,2S,3S)-N-benzyl-3-methyl-2-(4-methylphenyl)-5-[4-(trifluoromethyl)phenyl]pent-4-enamide (CID 164899001) is (E,2S,3S)-N-benzyl-3-methyl-2-(4-methylphenyl)-5-[4-(trifluoromethyl)phenyl]pent-4-enamide.
What is the SMILES notation for (E,2S,3S)-N-benzyl-3-methyl-2-(4-methylphenyl)-5-[4-(trifluoromethyl)phenyl]pent-4-enamide?
The canonical SMILES for (E,2S,3S)-N-benzyl-3-methyl-2-(4-methylphenyl)-5-[4-(trifluoromethyl)phenyl]pent-4-enamide is Cc1ccc([C@@H](C(=O)NCc2ccccc2)[C@@H](C)/C=C/c2ccc(C(F)(F)F)cc2)cc1.
What is the InChIKey of (E,2S,3S)-N-benzyl-3-methyl-2-(4-methylphenyl)-5-[4-(trifluoromethyl)phenyl]pent-4-enamide?
The InChIKey is WKMOEOIGPPONIG-OZLRCLKISA-N. The full InChI is InChI=1S/C27H26F3NO/c1-19-8-14-23(15-9-19)25(26(32)31-18-22-6-4-3-5-7-22)20(2)10-11-21-12-16-24(17-13-21)27(28,29)30/h3-17,20,25H,18H2,1-2H3,(H,31,32)/b11-10+/t20-,25-/m0/s1.
What are the key properties of (E,2S,3S)-N-benzyl-3-methyl-2-(4-methylphenyl)-5-[4-(trifluoromethyl)phenyl]pent-4-enamide?
(E,2S,3S)-N-benzyl-3-methyl-2-(4-methylphenyl)-5-[4-(trifluoromethyl)phenyl]pent-4-enamide has a molecular weight of 437.51 g/mol, XLogP of 6.76, 7 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (E,2S,3S)-N-benzyl-3-methyl-2-(4-methylphenyl)-5-[4-(trifluoromethyl)phenyl]pent-4-enamide is sourced from PubChem (CID 164899001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).