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

C20H20F4N4O3 — CID 76821033

IUPAC1-[(4-fluorophenyl)methyl]-3-propan-2-yl-6-[3-(trifluoromethoxy)anilino]-1,3,5-triazinane-2,4-dione
SMILESCC(C)N1C(=O)NC(Nc2cccc(OC(F)(F)F)c2)N(Cc2ccc(F)cc2)C1=O
InChIInChI=1S/C20H20F4N4O3/c1-12(2)28-18(29)26-17(25-15-4-3-5-16(10-15)31-20(22,23)24)27(19(28)30)11-13-6-8-14(21)9-7-13/h3-10,12,17,25H,11H2,1-2H3,(H,26,29)
InChIKeyQGAXKUQYIGMWED-UHFFFAOYSA-N
MW440.40 g/mol
LogP4.48
Rot. Bonds6

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

1-[(4-fluorophenyl)methyl]-3-propan-2-yl-6-[3-(trifluoromethoxy)anilino]-1,3,5-triazinane-2,4-dione (PubChem CID 76821033) has the molecular formula C20H20F4N4O3 and a molecular weight of 440.40 g/mol. Its IUPAC name is 1-[(4-fluorophenyl)methyl]-3-propan-2-yl-6-[3-(trifluoromethoxy)anilino]-1,3,5-triazinane-2,4-dione.

Molecular Properties

Compound Name1-[(4-fluorophenyl)methyl]-3-propan-2-yl-6-[3-(trifluoromethoxy)anilino]-1,3,5-triazinane-2,4-dione
PubChem CID76821033
Molecular FormulaC20H20F4N4O3
Molecular Weight440.40 g/mol
Exact Mass440.15
IUPAC Name1-[(4-fluorophenyl)methyl]-3-propan-2-yl-6-[3-(trifluoromethoxy)anilino]-1,3,5-triazinane-2,4-dione
SMILESCC(C)N1C(=O)NC(Nc2cccc(OC(F)(F)F)c2)N(Cc2ccc(F)cc2)C1=O
InChIInChI=1S/C20H20F4N4O3/c1-12(2)28-18(29)26-17(25-15-4-3-5-16(10-15)31-20(22,23)24)27(19(28)30)11-13-6-8-14(21)9-7-13/h3-10,12,17,25H,11H2,1-2H3,(H,26,29)
InChIKeyQGAXKUQYIGMWED-UHFFFAOYSA-N
XLogP4.48
TPSA73.91 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.40
LogP ≤ 54.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[(4-fluorophenyl)methyl]-3-propan-2-yl-6-[3-(trifluoromethoxy)anilino]-1,3,5-triazinane-2,4-dione?
The IUPAC name of 1-[(4-fluorophenyl)methyl]-3-propan-2-yl-6-[3-(trifluoromethoxy)anilino]-1,3,5-triazinane-2,4-dione (CID 76821033) is 1-[(4-fluorophenyl)methyl]-3-propan-2-yl-6-[3-(trifluoromethoxy)anilino]-1,3,5-triazinane-2,4-dione.
What is the SMILES notation for 1-[(4-fluorophenyl)methyl]-3-propan-2-yl-6-[3-(trifluoromethoxy)anilino]-1,3,5-triazinane-2,4-dione?
The canonical SMILES for 1-[(4-fluorophenyl)methyl]-3-propan-2-yl-6-[3-(trifluoromethoxy)anilino]-1,3,5-triazinane-2,4-dione is CC(C)N1C(=O)NC(Nc2cccc(OC(F)(F)F)c2)N(Cc2ccc(F)cc2)C1=O.
What is the InChIKey of 1-[(4-fluorophenyl)methyl]-3-propan-2-yl-6-[3-(trifluoromethoxy)anilino]-1,3,5-triazinane-2,4-dione?
The InChIKey is QGAXKUQYIGMWED-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20F4N4O3/c1-12(2)28-18(29)26-17(25-15-4-3-5-16(10-15)31-20(22,23)24)27(19(28)30)11-13-6-8-14(21)9-7-13/h3-10,12,17,25H,11H2,1-2H3,(H,26,29).
What are the key properties of 1-[(4-fluorophenyl)methyl]-3-propan-2-yl-6-[3-(trifluoromethoxy)anilino]-1,3,5-triazinane-2,4-dione?
1-[(4-fluorophenyl)methyl]-3-propan-2-yl-6-[3-(trifluoromethoxy)anilino]-1,3,5-triazinane-2,4-dione has a molecular weight of 440.40 g/mol, XLogP of 4.48, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-fluorophenyl)methyl]-3-propan-2-yl-6-[3-(trifluoromethoxy)anilino]-1,3,5-triazinane-2,4-dione is sourced from PubChem (CID 76821033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).