1-[(4-fluorophenyl)methyl]-3-propan-2-yl-6-[[4-(trifluoromethyl)phenyl]methylamino]-1,3,5-triazine-2,4-dione

C21H20F4N4O2 — CID 58578866

IUPAC1-[(4-fluorophenyl)methyl]-3-propan-2-yl-6-[[4-(trifluoromethyl)phenyl]methylamino]-1,3,5-triazine-2,4-dione
SMILESCC(C)n1c(=O)nc(NCc2ccc(C(F)(F)F)cc2)n(Cc2ccc(F)cc2)c1=O
InChIInChI=1S/C21H20F4N4O2/c1-13(2)29-19(30)27-18(26-11-14-3-7-16(8-4-14)21(23,24)25)28(20(29)31)12-15-5-9-17(22)10-6-15/h3-10,13H,11-12H2,1-2H3,(H,26,27,30)
InChIKeyRRHCUEDQJQXRKD-UHFFFAOYSA-N
MW436.41 g/mol
LogP3.80
Rot. Bonds6

About 1-[(4-fluorophenyl)methyl]-3-propan-2-yl-6-[[4-(trifluoromethyl)phenyl]methylamino]-1,3,5-triazine-2,4-dione

1-[(4-fluorophenyl)methyl]-3-propan-2-yl-6-[[4-(trifluoromethyl)phenyl]methylamino]-1,3,5-triazine-2,4-dione (PubChem CID 58578866) has the molecular formula C21H20F4N4O2 and a molecular weight of 436.41 g/mol. Its IUPAC name is 1-[(4-fluorophenyl)methyl]-3-propan-2-yl-6-[[4-(trifluoromethyl)phenyl]methylamino]-1,3,5-triazine-2,4-dione.

Molecular Properties

Compound Name1-[(4-fluorophenyl)methyl]-3-propan-2-yl-6-[[4-(trifluoromethyl)phenyl]methylamino]-1,3,5-triazine-2,4-dione
PubChem CID58578866
Molecular FormulaC21H20F4N4O2
Molecular Weight436.41 g/mol
Exact Mass436.15
IUPAC Name1-[(4-fluorophenyl)methyl]-3-propan-2-yl-6-[[4-(trifluoromethyl)phenyl]methylamino]-1,3,5-triazine-2,4-dione
SMILESCC(C)n1c(=O)nc(NCc2ccc(C(F)(F)F)cc2)n(Cc2ccc(F)cc2)c1=O
InChIInChI=1S/C21H20F4N4O2/c1-13(2)29-19(30)27-18(26-11-14-3-7-16(8-4-14)21(23,24)25)28(20(29)31)12-15-5-9-17(22)10-6-15/h3-10,13H,11-12H2,1-2H3,(H,26,27,30)
InChIKeyRRHCUEDQJQXRKD-UHFFFAOYSA-N
XLogP3.80
TPSA68.92 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.41
LogP ≤ 53.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[(4-fluorophenyl)methyl]-3-propan-2-yl-6-[[4-(trifluoromethyl)phenyl]methylamino]-1,3,5-triazine-2,4-dione?
The IUPAC name of 1-[(4-fluorophenyl)methyl]-3-propan-2-yl-6-[[4-(trifluoromethyl)phenyl]methylamino]-1,3,5-triazine-2,4-dione (CID 58578866) is 1-[(4-fluorophenyl)methyl]-3-propan-2-yl-6-[[4-(trifluoromethyl)phenyl]methylamino]-1,3,5-triazine-2,4-dione.
What is the SMILES notation for 1-[(4-fluorophenyl)methyl]-3-propan-2-yl-6-[[4-(trifluoromethyl)phenyl]methylamino]-1,3,5-triazine-2,4-dione?
The canonical SMILES for 1-[(4-fluorophenyl)methyl]-3-propan-2-yl-6-[[4-(trifluoromethyl)phenyl]methylamino]-1,3,5-triazine-2,4-dione is CC(C)n1c(=O)nc(NCc2ccc(C(F)(F)F)cc2)n(Cc2ccc(F)cc2)c1=O.
What is the InChIKey of 1-[(4-fluorophenyl)methyl]-3-propan-2-yl-6-[[4-(trifluoromethyl)phenyl]methylamino]-1,3,5-triazine-2,4-dione?
The InChIKey is RRHCUEDQJQXRKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20F4N4O2/c1-13(2)29-19(30)27-18(26-11-14-3-7-16(8-4-14)21(23,24)25)28(20(29)31)12-15-5-9-17(22)10-6-15/h3-10,13H,11-12H2,1-2H3,(H,26,27,30).
What are the key properties of 1-[(4-fluorophenyl)methyl]-3-propan-2-yl-6-[[4-(trifluoromethyl)phenyl]methylamino]-1,3,5-triazine-2,4-dione?
1-[(4-fluorophenyl)methyl]-3-propan-2-yl-6-[[4-(trifluoromethyl)phenyl]methylamino]-1,3,5-triazine-2,4-dione has a molecular weight of 436.41 g/mol, XLogP of 3.80, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-fluorophenyl)methyl]-3-propan-2-yl-6-[[4-(trifluoromethyl)phenyl]methylamino]-1,3,5-triazine-2,4-dione is sourced from PubChem (CID 58578866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).