1-[(4-methoxyphenyl)methyl]-3-prop-2-enyl-6-[3-(trifluoromethyl)anilino]-1,3,5-triazine-2,4-dione

C21H19F3N4O3 — CID 58578701

IUPAC1-[(4-methoxyphenyl)methyl]-3-prop-2-enyl-6-[3-(trifluoromethyl)anilino]-1,3,5-triazine-2,4-dione
SMILESC=CCn1c(=O)nc(Nc2cccc(C(F)(F)F)c2)n(Cc2ccc(OC)cc2)c1=O
InChIInChI=1S/C21H19F3N4O3/c1-3-11-27-19(29)26-18(25-16-6-4-5-15(12-16)21(22,23)24)28(20(27)30)13-14-7-9-17(31-2)10-8-14/h3-10,12H,1,11,13H2,2H3,(H,25,26,29)
InChIKeyYLCXWPPDJFECQI-UHFFFAOYSA-N
MW432.40 g/mol
LogP3.41
Rot. Bonds7

About 1-[(4-methoxyphenyl)methyl]-3-prop-2-enyl-6-[3-(trifluoromethyl)anilino]-1,3,5-triazine-2,4-dione

1-[(4-methoxyphenyl)methyl]-3-prop-2-enyl-6-[3-(trifluoromethyl)anilino]-1,3,5-triazine-2,4-dione (PubChem CID 58578701) has the molecular formula C21H19F3N4O3 and a molecular weight of 432.40 g/mol. Its IUPAC name is 1-[(4-methoxyphenyl)methyl]-3-prop-2-enyl-6-[3-(trifluoromethyl)anilino]-1,3,5-triazine-2,4-dione.

Molecular Properties

Compound Name1-[(4-methoxyphenyl)methyl]-3-prop-2-enyl-6-[3-(trifluoromethyl)anilino]-1,3,5-triazine-2,4-dione
PubChem CID58578701
Molecular FormulaC21H19F3N4O3
Molecular Weight432.40 g/mol
Exact Mass432.14
IUPAC Name1-[(4-methoxyphenyl)methyl]-3-prop-2-enyl-6-[3-(trifluoromethyl)anilino]-1,3,5-triazine-2,4-dione
SMILESC=CCn1c(=O)nc(Nc2cccc(C(F)(F)F)c2)n(Cc2ccc(OC)cc2)c1=O
InChIInChI=1S/C21H19F3N4O3/c1-3-11-27-19(29)26-18(25-16-6-4-5-15(12-16)21(22,23)24)28(20(27)30)13-14-7-9-17(31-2)10-8-14/h3-10,12H,1,11,13H2,2H3,(H,25,26,29)
InChIKeyYLCXWPPDJFECQI-UHFFFAOYSA-N
XLogP3.41
TPSA78.15 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.40
LogP ≤ 53.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[(4-methoxyphenyl)methyl]-3-prop-2-enyl-6-[3-(trifluoromethyl)anilino]-1,3,5-triazine-2,4-dione?
The IUPAC name of 1-[(4-methoxyphenyl)methyl]-3-prop-2-enyl-6-[3-(trifluoromethyl)anilino]-1,3,5-triazine-2,4-dione (CID 58578701) is 1-[(4-methoxyphenyl)methyl]-3-prop-2-enyl-6-[3-(trifluoromethyl)anilino]-1,3,5-triazine-2,4-dione.
What is the SMILES notation for 1-[(4-methoxyphenyl)methyl]-3-prop-2-enyl-6-[3-(trifluoromethyl)anilino]-1,3,5-triazine-2,4-dione?
The canonical SMILES for 1-[(4-methoxyphenyl)methyl]-3-prop-2-enyl-6-[3-(trifluoromethyl)anilino]-1,3,5-triazine-2,4-dione is C=CCn1c(=O)nc(Nc2cccc(C(F)(F)F)c2)n(Cc2ccc(OC)cc2)c1=O.
What is the InChIKey of 1-[(4-methoxyphenyl)methyl]-3-prop-2-enyl-6-[3-(trifluoromethyl)anilino]-1,3,5-triazine-2,4-dione?
The InChIKey is YLCXWPPDJFECQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19F3N4O3/c1-3-11-27-19(29)26-18(25-16-6-4-5-15(12-16)21(22,23)24)28(20(27)30)13-14-7-9-17(31-2)10-8-14/h3-10,12H,1,11,13H2,2H3,(H,25,26,29).
What are the key properties of 1-[(4-methoxyphenyl)methyl]-3-prop-2-enyl-6-[3-(trifluoromethyl)anilino]-1,3,5-triazine-2,4-dione?
1-[(4-methoxyphenyl)methyl]-3-prop-2-enyl-6-[3-(trifluoromethyl)anilino]-1,3,5-triazine-2,4-dione has a molecular weight of 432.40 g/mol, XLogP of 3.41, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-methoxyphenyl)methyl]-3-prop-2-enyl-6-[3-(trifluoromethyl)anilino]-1,3,5-triazine-2,4-dione is sourced from PubChem (CID 58578701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).