2-methyl-4-[3-oxo-3-[[2,2,2-trifluoro-1-[3-(trifluoromethyl)phenyl]ethyl]amino]prop-1-enyl]benzoic acid

C20H15F6NO3 — CID 123524284

IUPAC2-methyl-4-[3-oxo-3-[[2,2,2-trifluoro-1-[3-(trifluoromethyl)phenyl]ethyl]amino]prop-1-enyl]benzoic acid
SMILESCc1cc(C=CC(=O)NC(c2cccc(C(F)(F)F)c2)C(F)(F)F)ccc1C(=O)O
InChIInChI=1S/C20H15F6NO3/c1-11-9-12(5-7-15(11)18(29)30)6-8-16(28)27-17(20(24,25)26)13-3-2-4-14(10-13)19(21,22)23/h2-10,17H,1H3,(H,27,28)(H,29,30)
InChIKeySYMPIJIOYFVXEO-UHFFFAOYSA-N
MW431.33 g/mol
LogP5.15
Rot. Bonds5

About 2-methyl-4-[3-oxo-3-[[2,2,2-trifluoro-1-[3-(trifluoromethyl)phenyl]ethyl]amino]prop-1-enyl]benzoic acid

2-methyl-4-[3-oxo-3-[[2,2,2-trifluoro-1-[3-(trifluoromethyl)phenyl]ethyl]amino]prop-1-enyl]benzoic acid (PubChem CID 123524284) has the molecular formula C20H15F6NO3 and a molecular weight of 431.33 g/mol. Its IUPAC name is 2-methyl-4-[3-oxo-3-[[2,2,2-trifluoro-1-[3-(trifluoromethyl)phenyl]ethyl]amino]prop-1-enyl]benzoic acid.

Molecular Properties

Compound Name2-methyl-4-[3-oxo-3-[[2,2,2-trifluoro-1-[3-(trifluoromethyl)phenyl]ethyl]amino]prop-1-enyl]benzoic acid
PubChem CID123524284
Molecular FormulaC20H15F6NO3
Molecular Weight431.33 g/mol
Exact Mass431.10
IUPAC Name2-methyl-4-[3-oxo-3-[[2,2,2-trifluoro-1-[3-(trifluoromethyl)phenyl]ethyl]amino]prop-1-enyl]benzoic acid
SMILESCc1cc(C=CC(=O)NC(c2cccc(C(F)(F)F)c2)C(F)(F)F)ccc1C(=O)O
InChIInChI=1S/C20H15F6NO3/c1-11-9-12(5-7-15(11)18(29)30)6-8-16(28)27-17(20(24,25)26)13-3-2-4-14(10-13)19(21,22)23/h2-10,17H,1H3,(H,27,28)(H,29,30)
InChIKeySYMPIJIOYFVXEO-UHFFFAOYSA-N
XLogP5.15
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500431.33
LogP ≤ 55.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 2-methyl-4-[3-oxo-3-[[2,2,2-trifluoro-1-[3-(trifluoromethyl)phenyl]ethyl]amino]prop-1-enyl]benzoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-bromo-4-[(E)-3-oxo-3-[[2,2,2-trifluoro-1-[3-(trifluoromethyl)phenyl]ethyl]amino]prop-1-enyl]benzoic acid
CID 87305727
tert-butyl N-[[2-methyl-4-[(E)-3-oxo-3-[[2,2,2-trifluoro-1-[3-(trifluoromethyl)phenyl]ethyl]amino]prop-1-enyl]phenyl]methyl]carbamate
CID 88946015
(E)-3-(3-nitrophenyl)-N-[2,2,2-trifluoro-1-[3-(trifluoromethyl)phenyl]ethyl]prop-2-enamide
CID 86653069
2-methyl-N-[[4-[3-oxo-3-[[2,2,2-trifluoro-1-[3-(trifluoromethyl)phenyl]ethyl]amino]prop-1-enyl]-2-(trifluoromethyl)phenyl]methyl]propanamide
CID 76714297
tert-butyl-[5-[3-oxo-3-[[2,2,2-trifluoro-1-[3-(trifluoromethyl)phenyl]ethyl]amino]prop-1-enyl]-2,3-dihydro-1H-inden-1-yl]carbamic acid
CID 173052559
N-[(1S)-2,2,2-trifluoro-1-[3-(trifluoromethyl)phenyl]ethyl]prop-2-enamide
CID 124565620
(E)-3-[4-[(E)-(2,2,2-trifluoroethylcarbamoylhydrazinylidene)methyl]-3-(trifluoromethyl)phenyl]-N-[2,2,2-trifluoro-1-[3-(trifluoromethyl)phenyl]ethyl]prop-2-enamide
CID 71819571
(E)-3-(3-methoxy-4-propan-2-yloxyphenyl)-N-(2,2,2-trifluoro-1-phenylethyl)prop-2-enamide
CID 55794805
3-pyridin-4-yl-N-(2,2,2-trifluoro-1-phenylethyl)prop-2-enamide
CID 103598367
4-[[(E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoyl]amino]benzoic acid
CID 13228845
4-[(E)-3-(3,5-dibromophenyl)-4,4,4-trifluorobut-1-enyl]-2-methylbenzoic acid
CID 90216478
4-[(E)-3-methoxy-3-oxoprop-1-enyl]-2-methylbenzoic acid
CID 58390842

Frequently Asked Questions

What is the IUPAC name of 2-methyl-4-[3-oxo-3-[[2,2,2-trifluoro-1-[3-(trifluoromethyl)phenyl]ethyl]amino]prop-1-enyl]benzoic acid?
The IUPAC name of 2-methyl-4-[3-oxo-3-[[2,2,2-trifluoro-1-[3-(trifluoromethyl)phenyl]ethyl]amino]prop-1-enyl]benzoic acid (CID 123524284) is 2-methyl-4-[3-oxo-3-[[2,2,2-trifluoro-1-[3-(trifluoromethyl)phenyl]ethyl]amino]prop-1-enyl]benzoic acid.
What is the SMILES notation for 2-methyl-4-[3-oxo-3-[[2,2,2-trifluoro-1-[3-(trifluoromethyl)phenyl]ethyl]amino]prop-1-enyl]benzoic acid?
The canonical SMILES for 2-methyl-4-[3-oxo-3-[[2,2,2-trifluoro-1-[3-(trifluoromethyl)phenyl]ethyl]amino]prop-1-enyl]benzoic acid is Cc1cc(C=CC(=O)NC(c2cccc(C(F)(F)F)c2)C(F)(F)F)ccc1C(=O)O.
What is the InChIKey of 2-methyl-4-[3-oxo-3-[[2,2,2-trifluoro-1-[3-(trifluoromethyl)phenyl]ethyl]amino]prop-1-enyl]benzoic acid?
The InChIKey is SYMPIJIOYFVXEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15F6NO3/c1-11-9-12(5-7-15(11)18(29)30)6-8-16(28)27-17(20(24,25)26)13-3-2-4-14(10-13)19(21,22)23/h2-10,17H,1H3,(H,27,28)(H,29,30).
What are the key properties of 2-methyl-4-[3-oxo-3-[[2,2,2-trifluoro-1-[3-(trifluoromethyl)phenyl]ethyl]amino]prop-1-enyl]benzoic acid?
2-methyl-4-[3-oxo-3-[[2,2,2-trifluoro-1-[3-(trifluoromethyl)phenyl]ethyl]amino]prop-1-enyl]benzoic acid has a molecular weight of 431.33 g/mol, XLogP of 5.15, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-4-[3-oxo-3-[[2,2,2-trifluoro-1-[3-(trifluoromethyl)phenyl]ethyl]amino]prop-1-enyl]benzoic acid is sourced from PubChem (CID 123524284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).