2-[[(2E,4E)-5-chloro-2-ethylhepta-2,4-dienoyl]-[[3-(trifluoromethyl)phenyl]methyl]amino]-3-phenylpropanoic acid

C26H27ClF3NO3 — CID 142192675

IUPAC2-[[(2E,4E)-5-chloro-2-ethylhepta-2,4-dienoyl]-[[3-(trifluoromethyl)phenyl]methyl]amino]-3-phenylpropanoic acid
SMILESCC/C(Cl)=C\C=C(/CC)C(=O)N(Cc1cccc(C(F)(F)F)c1)C(Cc1ccccc1)C(=O)O
InChIInChI=1S/C26H27ClF3NO3/c1-3-20(13-14-22(27)4-2)24(32)31(17-19-11-8-12-21(15-19)26(28,29)30)23(25(33)34)16-18-9-6-5-7-10-18/h5-15,23H,3-4,16-17H2,1-2H3,(H,33,34)/b20-13+,22-14+
InChIKeyLZTQCLYQNIICIX-STHOXOPSSA-N
MW493.95 g/mol
LogP6.60
Rot. Bonds10

About 2-[[(2E,4E)-5-chloro-2-ethylhepta-2,4-dienoyl]-[[3-(trifluoromethyl)phenyl]methyl]amino]-3-phenylpropanoic acid

2-[[(2E,4E)-5-chloro-2-ethylhepta-2,4-dienoyl]-[[3-(trifluoromethyl)phenyl]methyl]amino]-3-phenylpropanoic acid (PubChem CID 142192675) has the molecular formula C26H27ClF3NO3 and a molecular weight of 493.95 g/mol. Its IUPAC name is 2-[[(2E,4E)-5-chloro-2-ethylhepta-2,4-dienoyl]-[[3-(trifluoromethyl)phenyl]methyl]amino]-3-phenylpropanoic acid.

Molecular Properties

Compound Name2-[[(2E,4E)-5-chloro-2-ethylhepta-2,4-dienoyl]-[[3-(trifluoromethyl)phenyl]methyl]amino]-3-phenylpropanoic acid
PubChem CID142192675
Molecular FormulaC26H27ClF3NO3
Molecular Weight493.95 g/mol
Exact Mass493.16
IUPAC Name2-[[(2E,4E)-5-chloro-2-ethylhepta-2,4-dienoyl]-[[3-(trifluoromethyl)phenyl]methyl]amino]-3-phenylpropanoic acid
SMILESCC/C(Cl)=C\C=C(/CC)C(=O)N(Cc1cccc(C(F)(F)F)c1)C(Cc1ccccc1)C(=O)O
InChIInChI=1S/C26H27ClF3NO3/c1-3-20(13-14-22(27)4-2)24(32)31(17-19-11-8-12-21(15-19)26(28,29)30)23(25(33)34)16-18-9-6-5-7-10-18/h5-15,23H,3-4,16-17H2,1-2H3,(H,33,34)/b20-13+,22-14+
InChIKeyLZTQCLYQNIICIX-STHOXOPSSA-N
XLogP6.60
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500493.95
LogP ≤ 56.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

(2R)-2-[benzenesulfonyl(methyl)amino]-3-[3-(trifluoromethyl)phenyl]propanoic acid
CID 125045170
2-[acetyl(benzyl)amino]-3-phenylpropanoic acid
CID 15325398
(2S)-2-[[2-[N-(benzenesulfonyl)-3-(trifluoromethyl)anilino]acetyl]-[(3,4-dichlorophenyl)methyl]amino]-N-butyl-3-phenylpropanamide
CID 100690084
2-phenyl-3-[3-(trifluoromethyl)phenyl]propanoic acid
CID 65431890
acetic acid;[3-(trifluoromethyl)phenyl]methanol
CID 71340400
N-methyl-N-[[3-(trifluoromethyl)phenyl]methyl]hydroxylamine
CID 105456998
carbonic acid;(2R)-1-[3-(trifluoromethyl)phenyl]propan-2-amine
CID 118040884
2-[[5-chloro-2-(chloromethyl)hepta-2,4,6-trienoyl]-(quinolin-2-ylmethyl)amino]-3-phenylpropanoic acid
CID 90932649
2-[benzyl(ethoxycarbonyl)amino]-3-phenylpropanoic acid
CID 10711290
2-[[3-(trifluoromethyl)phenyl]methyl]butanamide
CID 66632722
(2R)-2-[[2-[N-(benzenesulfonyl)-3-(trifluoromethyl)anilino]acetyl]-benzylamino]-N-butyl-3-phenylpropanamide
CID 100579954
N-butyl-2-[(3-methylphenyl)methyl-[2-[N-methylsulfonyl-3-(trifluoromethyl)anilino]acetyl]amino]-3-phenylpropanamide
CID 133153201

Frequently Asked Questions

What is the IUPAC name of 2-[[(2E,4E)-5-chloro-2-ethylhepta-2,4-dienoyl]-[[3-(trifluoromethyl)phenyl]methyl]amino]-3-phenylpropanoic acid?
The IUPAC name of 2-[[(2E,4E)-5-chloro-2-ethylhepta-2,4-dienoyl]-[[3-(trifluoromethyl)phenyl]methyl]amino]-3-phenylpropanoic acid (CID 142192675) is 2-[[(2E,4E)-5-chloro-2-ethylhepta-2,4-dienoyl]-[[3-(trifluoromethyl)phenyl]methyl]amino]-3-phenylpropanoic acid.
What is the SMILES notation for 2-[[(2E,4E)-5-chloro-2-ethylhepta-2,4-dienoyl]-[[3-(trifluoromethyl)phenyl]methyl]amino]-3-phenylpropanoic acid?
The canonical SMILES for 2-[[(2E,4E)-5-chloro-2-ethylhepta-2,4-dienoyl]-[[3-(trifluoromethyl)phenyl]methyl]amino]-3-phenylpropanoic acid is CC/C(Cl)=C\C=C(/CC)C(=O)N(Cc1cccc(C(F)(F)F)c1)C(Cc1ccccc1)C(=O)O.
What is the InChIKey of 2-[[(2E,4E)-5-chloro-2-ethylhepta-2,4-dienoyl]-[[3-(trifluoromethyl)phenyl]methyl]amino]-3-phenylpropanoic acid?
The InChIKey is LZTQCLYQNIICIX-STHOXOPSSA-N. The full InChI is InChI=1S/C26H27ClF3NO3/c1-3-20(13-14-22(27)4-2)24(32)31(17-19-11-8-12-21(15-19)26(28,29)30)23(25(33)34)16-18-9-6-5-7-10-18/h5-15,23H,3-4,16-17H2,1-2H3,(H,33,34)/b20-13+,22-14+.
What are the key properties of 2-[[(2E,4E)-5-chloro-2-ethylhepta-2,4-dienoyl]-[[3-(trifluoromethyl)phenyl]methyl]amino]-3-phenylpropanoic acid?
2-[[(2E,4E)-5-chloro-2-ethylhepta-2,4-dienoyl]-[[3-(trifluoromethyl)phenyl]methyl]amino]-3-phenylpropanoic acid has a molecular weight of 493.95 g/mol, XLogP of 6.60, 10 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(2E,4E)-5-chloro-2-ethylhepta-2,4-dienoyl]-[[3-(trifluoromethyl)phenyl]methyl]amino]-3-phenylpropanoic acid is sourced from PubChem (CID 142192675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).