3-[2-methoxy-5-(trifluoromethyl)anilino]-4-(1-phenylethylamino)cyclobut-3-ene-1,2-dione

C20H17F3N2O3 — CID 19438935

IUPAC3-[2-methoxy-5-(trifluoromethyl)anilino]-4-(1-phenylethylamino)cyclobut-3-ene-1,2-dione
SMILESCOc1ccc(C(F)(F)F)cc1Nc1c(NC(C)c2ccccc2)c(=O)c1=O
InChIInChI=1S/C20H17F3N2O3/c1-11(12-6-4-3-5-7-12)24-16-17(19(27)18(16)26)25-14-10-13(20(21,22)23)8-9-15(14)28-2/h3-11,24-25H,1-2H3
InChIKeyYXIZUCXKIWLSTM-UHFFFAOYSA-N
MW390.36 g/mol
LogP4.23
Rot. Bonds6

About 3-[2-methoxy-5-(trifluoromethyl)anilino]-4-(1-phenylethylamino)cyclobut-3-ene-1,2-dione

3-[2-methoxy-5-(trifluoromethyl)anilino]-4-(1-phenylethylamino)cyclobut-3-ene-1,2-dione (PubChem CID 19438935) has the molecular formula C20H17F3N2O3 and a molecular weight of 390.36 g/mol. Its IUPAC name is 3-[2-methoxy-5-(trifluoromethyl)anilino]-4-(1-phenylethylamino)cyclobut-3-ene-1,2-dione.

Molecular Properties

Compound Name3-[2-methoxy-5-(trifluoromethyl)anilino]-4-(1-phenylethylamino)cyclobut-3-ene-1,2-dione
PubChem CID19438935
Molecular FormulaC20H17F3N2O3
Molecular Weight390.36 g/mol
Exact Mass390.12
IUPAC Name3-[2-methoxy-5-(trifluoromethyl)anilino]-4-(1-phenylethylamino)cyclobut-3-ene-1,2-dione
SMILESCOc1ccc(C(F)(F)F)cc1Nc1c(NC(C)c2ccccc2)c(=O)c1=O
InChIInChI=1S/C20H17F3N2O3/c1-11(12-6-4-3-5-7-12)24-16-17(19(27)18(16)26)25-14-10-13(20(21,22)23)8-9-15(14)28-2/h3-11,24-25H,1-2H3
InChIKeyYXIZUCXKIWLSTM-UHFFFAOYSA-N
XLogP4.23
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.36
LogP ≤ 54.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 3-[2-methoxy-5-(trifluoromethyl)anilino]-4-(1-phenylethylamino)cyclobut-3-ene-1,2-dione with MolForge

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Related Compounds

2-methoxy-N-methyl-5-(trifluoromethyl)aniline
CID 21307264
2-[2-(1-phenylethylamino)-5-(trifluoromethyl)anilino]ethene-1,1,2-tricarbonitrile
CID 168607940
3-[2,5-bis(trifluoromethyl)anilino]-4-methoxybenzoic acid
CID 155291425
2,4-dimethoxy-N-(1-phenylethyl)aniline
CID 11586940
3-[[(1R)-1-phenylethyl]amino]cyclobut-3-ene-1,2-dione
CID 154184551
2-[2-methoxy-5-(trifluoromethyl)anilino]pyridine-3-carboxylic acid
CID 178064922
1-[2-methoxy-5-(trifluoromethyl)phenyl]-3-[2-(trifluoromethyl)phenyl]urea
CID 86609606
3-[(5-methyl-1H-pyrazol-3-yl)amino]-4-[[(1R)-1-phenylethyl]amino]cyclobut-3-ene-1,2-dione
CID 25207351
4-[[3,4-dioxo-2-[[(1S)-1-phenylethyl]amino]cyclobuten-1-yl]amino]benzonitrile
CID 10852956
N-[1-(3-fluorophenyl)ethyl]-2-methyl-5-(trifluoromethyl)aniline
CID 66479729
3-phenyl-4-(1-phenylethylamino)cyclobut-3-ene-1,2-dione
CID 22550393
(2S)-2-(2-methoxyanilino)-N-[2-morpholin-4-yl-5-(trifluoromethyl)phenyl]propanamide
CID 40973577

Frequently Asked Questions

What is the IUPAC name of 3-[2-methoxy-5-(trifluoromethyl)anilino]-4-(1-phenylethylamino)cyclobut-3-ene-1,2-dione?
The IUPAC name of 3-[2-methoxy-5-(trifluoromethyl)anilino]-4-(1-phenylethylamino)cyclobut-3-ene-1,2-dione (CID 19438935) is 3-[2-methoxy-5-(trifluoromethyl)anilino]-4-(1-phenylethylamino)cyclobut-3-ene-1,2-dione.
What is the SMILES notation for 3-[2-methoxy-5-(trifluoromethyl)anilino]-4-(1-phenylethylamino)cyclobut-3-ene-1,2-dione?
The canonical SMILES for 3-[2-methoxy-5-(trifluoromethyl)anilino]-4-(1-phenylethylamino)cyclobut-3-ene-1,2-dione is COc1ccc(C(F)(F)F)cc1Nc1c(NC(C)c2ccccc2)c(=O)c1=O.
What is the InChIKey of 3-[2-methoxy-5-(trifluoromethyl)anilino]-4-(1-phenylethylamino)cyclobut-3-ene-1,2-dione?
The InChIKey is YXIZUCXKIWLSTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17F3N2O3/c1-11(12-6-4-3-5-7-12)24-16-17(19(27)18(16)26)25-14-10-13(20(21,22)23)8-9-15(14)28-2/h3-11,24-25H,1-2H3.
What are the key properties of 3-[2-methoxy-5-(trifluoromethyl)anilino]-4-(1-phenylethylamino)cyclobut-3-ene-1,2-dione?
3-[2-methoxy-5-(trifluoromethyl)anilino]-4-(1-phenylethylamino)cyclobut-3-ene-1,2-dione has a molecular weight of 390.36 g/mol, XLogP of 4.23, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-methoxy-5-(trifluoromethyl)anilino]-4-(1-phenylethylamino)cyclobut-3-ene-1,2-dione is sourced from PubChem (CID 19438935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).