1-[(4-methylphenyl)methyl]-3-propan-2-yl-6-[3-(trifluoromethyl)anilino]-1,3,5-triazinane-2,4-dione

C21H23F3N4O2 — CID 75237521

IUPAC1-[(4-methylphenyl)methyl]-3-propan-2-yl-6-[3-(trifluoromethyl)anilino]-1,3,5-triazinane-2,4-dione
SMILESCc1ccc(CN2C(=O)N(C(C)C)C(=O)NC2Nc2cccc(C(F)(F)F)c2)cc1
InChIInChI=1S/C21H23F3N4O2/c1-13(2)28-19(29)26-18(25-17-6-4-5-16(11-17)21(22,23)24)27(20(28)30)12-15-9-7-14(3)8-10-15/h4-11,13,18,25H,12H2,1-3H3,(H,26,29)
InChIKeyBAZDXZVVGQMHNX-UHFFFAOYSA-N
MW420.44 g/mol
LogP4.77
Rot. Bonds5

About 1-[(4-methylphenyl)methyl]-3-propan-2-yl-6-[3-(trifluoromethyl)anilino]-1,3,5-triazinane-2,4-dione

1-[(4-methylphenyl)methyl]-3-propan-2-yl-6-[3-(trifluoromethyl)anilino]-1,3,5-triazinane-2,4-dione (PubChem CID 75237521) has the molecular formula C21H23F3N4O2 and a molecular weight of 420.44 g/mol. Its IUPAC name is 1-[(4-methylphenyl)methyl]-3-propan-2-yl-6-[3-(trifluoromethyl)anilino]-1,3,5-triazinane-2,4-dione.

Molecular Properties

Compound Name1-[(4-methylphenyl)methyl]-3-propan-2-yl-6-[3-(trifluoromethyl)anilino]-1,3,5-triazinane-2,4-dione
PubChem CID75237521
Molecular FormulaC21H23F3N4O2
Molecular Weight420.44 g/mol
Exact Mass420.18
IUPAC Name1-[(4-methylphenyl)methyl]-3-propan-2-yl-6-[3-(trifluoromethyl)anilino]-1,3,5-triazinane-2,4-dione
SMILESCc1ccc(CN2C(=O)N(C(C)C)C(=O)NC2Nc2cccc(C(F)(F)F)c2)cc1
InChIInChI=1S/C21H23F3N4O2/c1-13(2)28-19(29)26-18(25-17-6-4-5-16(11-17)21(22,23)24)27(20(28)30)12-15-9-7-14(3)8-10-15/h4-11,13,18,25H,12H2,1-3H3,(H,26,29)
InChIKeyBAZDXZVVGQMHNX-UHFFFAOYSA-N
XLogP4.77
TPSA64.68 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.44
LogP ≤ 54.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[(4-methylphenyl)methyl]-3-propan-2-yl-6-[3-(trifluoromethyl)anilino]-1,3,5-triazinane-2,4-dione?
The IUPAC name of 1-[(4-methylphenyl)methyl]-3-propan-2-yl-6-[3-(trifluoromethyl)anilino]-1,3,5-triazinane-2,4-dione (CID 75237521) is 1-[(4-methylphenyl)methyl]-3-propan-2-yl-6-[3-(trifluoromethyl)anilino]-1,3,5-triazinane-2,4-dione.
What is the SMILES notation for 1-[(4-methylphenyl)methyl]-3-propan-2-yl-6-[3-(trifluoromethyl)anilino]-1,3,5-triazinane-2,4-dione?
The canonical SMILES for 1-[(4-methylphenyl)methyl]-3-propan-2-yl-6-[3-(trifluoromethyl)anilino]-1,3,5-triazinane-2,4-dione is Cc1ccc(CN2C(=O)N(C(C)C)C(=O)NC2Nc2cccc(C(F)(F)F)c2)cc1.
What is the InChIKey of 1-[(4-methylphenyl)methyl]-3-propan-2-yl-6-[3-(trifluoromethyl)anilino]-1,3,5-triazinane-2,4-dione?
The InChIKey is BAZDXZVVGQMHNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23F3N4O2/c1-13(2)28-19(29)26-18(25-17-6-4-5-16(11-17)21(22,23)24)27(20(28)30)12-15-9-7-14(3)8-10-15/h4-11,13,18,25H,12H2,1-3H3,(H,26,29).
What are the key properties of 1-[(4-methylphenyl)methyl]-3-propan-2-yl-6-[3-(trifluoromethyl)anilino]-1,3,5-triazinane-2,4-dione?
1-[(4-methylphenyl)methyl]-3-propan-2-yl-6-[3-(trifluoromethyl)anilino]-1,3,5-triazinane-2,4-dione has a molecular weight of 420.44 g/mol, XLogP of 4.77, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-methylphenyl)methyl]-3-propan-2-yl-6-[3-(trifluoromethyl)anilino]-1,3,5-triazinane-2,4-dione is sourced from PubChem (CID 75237521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).