4-(dimethylamino)-2-[2-oxo-2-[[(1S)-1-[4-(trifluoromethyl)phenyl]ethyl]amino]ethyl]but-2-enoic acid

C17H21F3N2O3 — CID 166098842

IUPAC4-(dimethylamino)-2-[2-oxo-2-[[(1S)-1-[4-(trifluoromethyl)phenyl]ethyl]amino]ethyl]but-2-enoic acid
SMILESC[C@H](NC(=O)CC(=CCN(C)C)C(=O)O)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C17H21F3N2O3/c1-11(12-4-6-14(7-5-12)17(18,19)20)21-15(23)10-13(16(24)25)8-9-22(2)3/h4-8,11H,9-10H2,1-3H3,(H,21,23)(H,24,25)/t11-/m0/s1
InChIKeyCGPWOOZIHWUQEN-NSHDSACASA-N
MW358.36 g/mol
LogP2.85
Rot. Bonds7

About 4-(dimethylamino)-2-[2-oxo-2-[[(1S)-1-[4-(trifluoromethyl)phenyl]ethyl]amino]ethyl]but-2-enoic acid

4-(dimethylamino)-2-[2-oxo-2-[[(1S)-1-[4-(trifluoromethyl)phenyl]ethyl]amino]ethyl]but-2-enoic acid (PubChem CID 166098842) has the molecular formula C17H21F3N2O3 and a molecular weight of 358.36 g/mol. Its IUPAC name is 4-(dimethylamino)-2-[2-oxo-2-[[(1S)-1-[4-(trifluoromethyl)phenyl]ethyl]amino]ethyl]but-2-enoic acid.

Molecular Properties

Compound Name4-(dimethylamino)-2-[2-oxo-2-[[(1S)-1-[4-(trifluoromethyl)phenyl]ethyl]amino]ethyl]but-2-enoic acid
PubChem CID166098842
Molecular FormulaC17H21F3N2O3
Molecular Weight358.36 g/mol
Exact Mass358.15
IUPAC Name4-(dimethylamino)-2-[2-oxo-2-[[(1S)-1-[4-(trifluoromethyl)phenyl]ethyl]amino]ethyl]but-2-enoic acid
SMILESC[C@H](NC(=O)CC(=CCN(C)C)C(=O)O)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C17H21F3N2O3/c1-11(12-4-6-14(7-5-12)17(18,19)20)21-15(23)10-13(16(24)25)8-9-22(2)3/h4-8,11H,9-10H2,1-3H3,(H,21,23)(H,24,25)/t11-/m0/s1
InChIKeyCGPWOOZIHWUQEN-NSHDSACASA-N
XLogP2.85
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.36
LogP ≤ 52.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(methylamino)-N-[1-[4-(trifluoromethyl)phenyl]ethyl]acetamide
CID 43711973
3-bromo-N-[1-[4-(trifluoromethyl)phenyl]ethyl]propanamide
CID 113385199
2-methyl-3-[methyl-[[(1R)-1-[4-(trifluoromethyl)phenyl]ethyl]carbamoyl]amino]propanoic acid
CID 122011422
3-amino-3-phenyl-N-[1-[4-(trifluoromethyl)phenyl]ethyl]propanamide
CID 119949428
4-pyrazol-1-yl-N-[(1S)-1-[4-(trifluoromethyl)phenyl]ethyl]butanamide
CID 94345249
(E)-4-oxo-4-[1-[4-(trifluoromethyl)phenyl]ethylamino]but-2-enoic acid
CID 60941499
5-amino-4-methyl-N-[1-[4-(trifluoromethyl)phenyl]ethyl]pentanamide
CID 82013742
N-(1-pyridin-4-ylethyl)-2-[4-(trifluoromethyl)phenyl]acetamide
CID 51272046
N'-[(1S)-1-[4-(trifluoromethyl)phenyl]ethyl]benzohydrazide
CID 146167409
N-[3-oxo-3-[1-[4-(trifluoromethyl)phenyl]ethylamino]propyl]furan-3-carboxamide
CID 46431327
N-[(1R)-1-[4-(trifluoromethyl)phenyl]ethyl]furan-3-carboxamide
CID 37354271
2-pyrrolidin-2-yl-N-[1-[4-(trifluoromethyl)phenyl]ethyl]acetamide
CID 61366605

Frequently Asked Questions

What is the IUPAC name of 4-(dimethylamino)-2-[2-oxo-2-[[(1S)-1-[4-(trifluoromethyl)phenyl]ethyl]amino]ethyl]but-2-enoic acid?
The IUPAC name of 4-(dimethylamino)-2-[2-oxo-2-[[(1S)-1-[4-(trifluoromethyl)phenyl]ethyl]amino]ethyl]but-2-enoic acid (CID 166098842) is 4-(dimethylamino)-2-[2-oxo-2-[[(1S)-1-[4-(trifluoromethyl)phenyl]ethyl]amino]ethyl]but-2-enoic acid.
What is the SMILES notation for 4-(dimethylamino)-2-[2-oxo-2-[[(1S)-1-[4-(trifluoromethyl)phenyl]ethyl]amino]ethyl]but-2-enoic acid?
The canonical SMILES for 4-(dimethylamino)-2-[2-oxo-2-[[(1S)-1-[4-(trifluoromethyl)phenyl]ethyl]amino]ethyl]but-2-enoic acid is C[C@H](NC(=O)CC(=CCN(C)C)C(=O)O)c1ccc(C(F)(F)F)cc1.
What is the InChIKey of 4-(dimethylamino)-2-[2-oxo-2-[[(1S)-1-[4-(trifluoromethyl)phenyl]ethyl]amino]ethyl]but-2-enoic acid?
The InChIKey is CGPWOOZIHWUQEN-NSHDSACASA-N. The full InChI is InChI=1S/C17H21F3N2O3/c1-11(12-4-6-14(7-5-12)17(18,19)20)21-15(23)10-13(16(24)25)8-9-22(2)3/h4-8,11H,9-10H2,1-3H3,(H,21,23)(H,24,25)/t11-/m0/s1.
What are the key properties of 4-(dimethylamino)-2-[2-oxo-2-[[(1S)-1-[4-(trifluoromethyl)phenyl]ethyl]amino]ethyl]but-2-enoic acid?
4-(dimethylamino)-2-[2-oxo-2-[[(1S)-1-[4-(trifluoromethyl)phenyl]ethyl]amino]ethyl]but-2-enoic acid has a molecular weight of 358.36 g/mol, XLogP of 2.85, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(dimethylamino)-2-[2-oxo-2-[[(1S)-1-[4-(trifluoromethyl)phenyl]ethyl]amino]ethyl]but-2-enoic acid is sourced from PubChem (CID 166098842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).