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

C21H21F3N4O3 — CID 76821242

IUPAC1-[(4-methoxyphenyl)methyl]-3-prop-2-enyl-6-[3-(trifluoromethyl)anilino]-1,3,5-triazinane-2,4-dione
SMILESC=CCN1C(=O)NC(Nc2cccc(C(F)(F)F)c2)N(Cc2ccc(OC)cc2)C1=O
InChIInChI=1S/C21H21F3N4O3/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/h3-10,12,18,25H,1,11,13H2,2H3,(H,26,29)
InChIKeyLGLJUQCLKTVXCH-UHFFFAOYSA-N
MW434.42 g/mol
LogP4.24
Rot. Bonds7

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

1-[(4-methoxyphenyl)methyl]-3-prop-2-enyl-6-[3-(trifluoromethyl)anilino]-1,3,5-triazinane-2,4-dione (PubChem CID 76821242) has the molecular formula C21H21F3N4O3 and a molecular weight of 434.42 g/mol. Its IUPAC name is 1-[(4-methoxyphenyl)methyl]-3-prop-2-enyl-6-[3-(trifluoromethyl)anilino]-1,3,5-triazinane-2,4-dione.

Molecular Properties

Compound Name1-[(4-methoxyphenyl)methyl]-3-prop-2-enyl-6-[3-(trifluoromethyl)anilino]-1,3,5-triazinane-2,4-dione
PubChem CID76821242
Molecular FormulaC21H21F3N4O3
Molecular Weight434.42 g/mol
Exact Mass434.16
IUPAC Name1-[(4-methoxyphenyl)methyl]-3-prop-2-enyl-6-[3-(trifluoromethyl)anilino]-1,3,5-triazinane-2,4-dione
SMILESC=CCN1C(=O)NC(Nc2cccc(C(F)(F)F)c2)N(Cc2ccc(OC)cc2)C1=O
InChIInChI=1S/C21H21F3N4O3/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/h3-10,12,18,25H,1,11,13H2,2H3,(H,26,29)
InChIKeyLGLJUQCLKTVXCH-UHFFFAOYSA-N
XLogP4.24
TPSA73.91 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.42
LogP ≤ 54.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-triazinane-2,4-dione?
The IUPAC name of 1-[(4-methoxyphenyl)methyl]-3-prop-2-enyl-6-[3-(trifluoromethyl)anilino]-1,3,5-triazinane-2,4-dione (CID 76821242) is 1-[(4-methoxyphenyl)methyl]-3-prop-2-enyl-6-[3-(trifluoromethyl)anilino]-1,3,5-triazinane-2,4-dione.
What is the SMILES notation for 1-[(4-methoxyphenyl)methyl]-3-prop-2-enyl-6-[3-(trifluoromethyl)anilino]-1,3,5-triazinane-2,4-dione?
The canonical SMILES for 1-[(4-methoxyphenyl)methyl]-3-prop-2-enyl-6-[3-(trifluoromethyl)anilino]-1,3,5-triazinane-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-triazinane-2,4-dione?
The InChIKey is LGLJUQCLKTVXCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21F3N4O3/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/h3-10,12,18,25H,1,11,13H2,2H3,(H,26,29).
What are the key properties of 1-[(4-methoxyphenyl)methyl]-3-prop-2-enyl-6-[3-(trifluoromethyl)anilino]-1,3,5-triazinane-2,4-dione?
1-[(4-methoxyphenyl)methyl]-3-prop-2-enyl-6-[3-(trifluoromethyl)anilino]-1,3,5-triazinane-2,4-dione has a molecular weight of 434.42 g/mol, XLogP of 4.24, 7 rotatable bonds, 2 hydrogen bond donors, and 4 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-triazinane-2,4-dione is sourced from PubChem (CID 76821242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).