1-[3-(dimethylamino)propyl]-3,5-bis[(4-fluorophenyl)methyl]-1,3,5-triazinane-2,4,6-trione

C22H24F2N4O3 — CID 155808181

IUPAC1-[3-(dimethylamino)propyl]-3,5-bis[(4-fluorophenyl)methyl]-1,3,5-triazinane-2,4,6-trione
SMILESCN(C)CCCn1c(=O)n(Cc2ccc(F)cc2)c(=O)n(Cc2ccc(F)cc2)c1=O
InChIInChI=1S/C22H24F2N4O3/c1-25(2)12-3-13-26-20(29)27(14-16-4-8-18(23)9-5-16)22(31)28(21(26)30)15-17-6-10-19(24)11-7-17/h4-11H,3,12-15H2,1-2H3
InChIKeyXIJSLIOZCRPRSW-UHFFFAOYSA-N
MW430.46 g/mol
LogP1.50
Rot. Bonds8

About 1-[3-(dimethylamino)propyl]-3,5-bis[(4-fluorophenyl)methyl]-1,3,5-triazinane-2,4,6-trione

1-[3-(dimethylamino)propyl]-3,5-bis[(4-fluorophenyl)methyl]-1,3,5-triazinane-2,4,6-trione (PubChem CID 155808181) has the molecular formula C22H24F2N4O3 and a molecular weight of 430.46 g/mol. Its IUPAC name is 1-[3-(dimethylamino)propyl]-3,5-bis[(4-fluorophenyl)methyl]-1,3,5-triazinane-2,4,6-trione.

Molecular Properties

Compound Name1-[3-(dimethylamino)propyl]-3,5-bis[(4-fluorophenyl)methyl]-1,3,5-triazinane-2,4,6-trione
PubChem CID155808181
Molecular FormulaC22H24F2N4O3
Molecular Weight430.46 g/mol
Exact Mass430.18
IUPAC Name1-[3-(dimethylamino)propyl]-3,5-bis[(4-fluorophenyl)methyl]-1,3,5-triazinane-2,4,6-trione
SMILESCN(C)CCCn1c(=O)n(Cc2ccc(F)cc2)c(=O)n(Cc2ccc(F)cc2)c1=O
InChIInChI=1S/C22H24F2N4O3/c1-25(2)12-3-13-26-20(29)27(14-16-4-8-18(23)9-5-16)22(31)28(21(26)30)15-17-6-10-19(24)11-7-17/h4-11H,3,12-15H2,1-2H3
InChIKeyXIJSLIOZCRPRSW-UHFFFAOYSA-N
XLogP1.50
TPSA69.24 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.46
LogP ≤ 51.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[3-(dimethylamino)propyl]-3,5-bis[(4-fluorophenyl)methyl]-1,3,5-triazinane-2,4,6-trione?
The IUPAC name of 1-[3-(dimethylamino)propyl]-3,5-bis[(4-fluorophenyl)methyl]-1,3,5-triazinane-2,4,6-trione (CID 155808181) is 1-[3-(dimethylamino)propyl]-3,5-bis[(4-fluorophenyl)methyl]-1,3,5-triazinane-2,4,6-trione.
What is the SMILES notation for 1-[3-(dimethylamino)propyl]-3,5-bis[(4-fluorophenyl)methyl]-1,3,5-triazinane-2,4,6-trione?
The canonical SMILES for 1-[3-(dimethylamino)propyl]-3,5-bis[(4-fluorophenyl)methyl]-1,3,5-triazinane-2,4,6-trione is CN(C)CCCn1c(=O)n(Cc2ccc(F)cc2)c(=O)n(Cc2ccc(F)cc2)c1=O.
What is the InChIKey of 1-[3-(dimethylamino)propyl]-3,5-bis[(4-fluorophenyl)methyl]-1,3,5-triazinane-2,4,6-trione?
The InChIKey is XIJSLIOZCRPRSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24F2N4O3/c1-25(2)12-3-13-26-20(29)27(14-16-4-8-18(23)9-5-16)22(31)28(21(26)30)15-17-6-10-19(24)11-7-17/h4-11H,3,12-15H2,1-2H3.
What are the key properties of 1-[3-(dimethylamino)propyl]-3,5-bis[(4-fluorophenyl)methyl]-1,3,5-triazinane-2,4,6-trione?
1-[3-(dimethylamino)propyl]-3,5-bis[(4-fluorophenyl)methyl]-1,3,5-triazinane-2,4,6-trione has a molecular weight of 430.46 g/mol, XLogP of 1.50, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(dimethylamino)propyl]-3,5-bis[(4-fluorophenyl)methyl]-1,3,5-triazinane-2,4,6-trione is sourced from PubChem (CID 155808181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).