1-[(4-fluorophenyl)methyl]-6-[2-(4-phenoxyphenyl)ethylamino]-3-propan-2-yl-1,3,5-triazine-2,4-dione

C27H27FN4O3 — CID 58578633

IUPAC1-[(4-fluorophenyl)methyl]-6-[2-(4-phenoxyphenyl)ethylamino]-3-propan-2-yl-1,3,5-triazine-2,4-dione
SMILESCC(C)n1c(=O)nc(NCCc2ccc(Oc3ccccc3)cc2)n(Cc2ccc(F)cc2)c1=O
InChIInChI=1S/C27H27FN4O3/c1-19(2)32-26(33)30-25(31(27(32)34)18-21-8-12-22(28)13-9-21)29-17-16-20-10-14-24(15-11-20)35-23-6-4-3-5-7-23/h3-15,19H,16-18H2,1-2H3,(H,29,30,33)
InChIKeyHQPDEENYLLNBSI-UHFFFAOYSA-N
MW474.54 g/mol
LogP4.62
Rot. Bonds9

About 1-[(4-fluorophenyl)methyl]-6-[2-(4-phenoxyphenyl)ethylamino]-3-propan-2-yl-1,3,5-triazine-2,4-dione

1-[(4-fluorophenyl)methyl]-6-[2-(4-phenoxyphenyl)ethylamino]-3-propan-2-yl-1,3,5-triazine-2,4-dione (PubChem CID 58578633) has the molecular formula C27H27FN4O3 and a molecular weight of 474.54 g/mol. Its IUPAC name is 1-[(4-fluorophenyl)methyl]-6-[2-(4-phenoxyphenyl)ethylamino]-3-propan-2-yl-1,3,5-triazine-2,4-dione.

Molecular Properties

Compound Name1-[(4-fluorophenyl)methyl]-6-[2-(4-phenoxyphenyl)ethylamino]-3-propan-2-yl-1,3,5-triazine-2,4-dione
PubChem CID58578633
Molecular FormulaC27H27FN4O3
Molecular Weight474.54 g/mol
Exact Mass474.21
IUPAC Name1-[(4-fluorophenyl)methyl]-6-[2-(4-phenoxyphenyl)ethylamino]-3-propan-2-yl-1,3,5-triazine-2,4-dione
SMILESCC(C)n1c(=O)nc(NCCc2ccc(Oc3ccccc3)cc2)n(Cc2ccc(F)cc2)c1=O
InChIInChI=1S/C27H27FN4O3/c1-19(2)32-26(33)30-25(31(27(32)34)18-21-8-12-22(28)13-9-21)29-17-16-20-10-14-24(15-11-20)35-23-6-4-3-5-7-23/h3-15,19H,16-18H2,1-2H3,(H,29,30,33)
InChIKeyHQPDEENYLLNBSI-UHFFFAOYSA-N
XLogP4.62
TPSA78.15 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.54
LogP ≤ 54.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[(4-fluorophenyl)methyl]-6-[2-(4-phenoxyphenyl)ethylamino]-3-propan-2-yl-1,3,5-triazine-2,4-dione?
The IUPAC name of 1-[(4-fluorophenyl)methyl]-6-[2-(4-phenoxyphenyl)ethylamino]-3-propan-2-yl-1,3,5-triazine-2,4-dione (CID 58578633) is 1-[(4-fluorophenyl)methyl]-6-[2-(4-phenoxyphenyl)ethylamino]-3-propan-2-yl-1,3,5-triazine-2,4-dione.
What is the SMILES notation for 1-[(4-fluorophenyl)methyl]-6-[2-(4-phenoxyphenyl)ethylamino]-3-propan-2-yl-1,3,5-triazine-2,4-dione?
The canonical SMILES for 1-[(4-fluorophenyl)methyl]-6-[2-(4-phenoxyphenyl)ethylamino]-3-propan-2-yl-1,3,5-triazine-2,4-dione is CC(C)n1c(=O)nc(NCCc2ccc(Oc3ccccc3)cc2)n(Cc2ccc(F)cc2)c1=O.
What is the InChIKey of 1-[(4-fluorophenyl)methyl]-6-[2-(4-phenoxyphenyl)ethylamino]-3-propan-2-yl-1,3,5-triazine-2,4-dione?
The InChIKey is HQPDEENYLLNBSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27FN4O3/c1-19(2)32-26(33)30-25(31(27(32)34)18-21-8-12-22(28)13-9-21)29-17-16-20-10-14-24(15-11-20)35-23-6-4-3-5-7-23/h3-15,19H,16-18H2,1-2H3,(H,29,30,33).
What are the key properties of 1-[(4-fluorophenyl)methyl]-6-[2-(4-phenoxyphenyl)ethylamino]-3-propan-2-yl-1,3,5-triazine-2,4-dione?
1-[(4-fluorophenyl)methyl]-6-[2-(4-phenoxyphenyl)ethylamino]-3-propan-2-yl-1,3,5-triazine-2,4-dione has a molecular weight of 474.54 g/mol, XLogP of 4.62, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-fluorophenyl)methyl]-6-[2-(4-phenoxyphenyl)ethylamino]-3-propan-2-yl-1,3,5-triazine-2,4-dione is sourced from PubChem (CID 58578633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).