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

C22H25F3N4O2 — CID 75237553

IUPAC3-butyl-1-[(4-methylphenyl)methyl]-6-[3-(trifluoromethyl)anilino]-1,3,5-triazinane-2,4-dione
SMILESCCCCN1C(=O)NC(Nc2cccc(C(F)(F)F)c2)N(Cc2ccc(C)cc2)C1=O
InChIInChI=1S/C22H25F3N4O2/c1-3-4-12-28-20(30)27-19(26-18-7-5-6-17(13-18)22(23,24)25)29(21(28)31)14-16-10-8-15(2)9-11-16/h5-11,13,19,26H,3-4,12,14H2,1-2H3,(H,27,30)
InChIKeyQARYWEPRKDEGHR-UHFFFAOYSA-N
MW434.46 g/mol
LogP5.16
Rot. Bonds7

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

3-butyl-1-[(4-methylphenyl)methyl]-6-[3-(trifluoromethyl)anilino]-1,3,5-triazinane-2,4-dione (PubChem CID 75237553) has the molecular formula C22H25F3N4O2 and a molecular weight of 434.46 g/mol. Its IUPAC name is 3-butyl-1-[(4-methylphenyl)methyl]-6-[3-(trifluoromethyl)anilino]-1,3,5-triazinane-2,4-dione.

Molecular Properties

Compound Name3-butyl-1-[(4-methylphenyl)methyl]-6-[3-(trifluoromethyl)anilino]-1,3,5-triazinane-2,4-dione
PubChem CID75237553
Molecular FormulaC22H25F3N4O2
Molecular Weight434.46 g/mol
Exact Mass434.19
IUPAC Name3-butyl-1-[(4-methylphenyl)methyl]-6-[3-(trifluoromethyl)anilino]-1,3,5-triazinane-2,4-dione
SMILESCCCCN1C(=O)NC(Nc2cccc(C(F)(F)F)c2)N(Cc2ccc(C)cc2)C1=O
InChIInChI=1S/C22H25F3N4O2/c1-3-4-12-28-20(30)27-19(26-18-7-5-6-17(13-18)22(23,24)25)29(21(28)31)14-16-10-8-15(2)9-11-16/h5-11,13,19,26H,3-4,12,14H2,1-2H3,(H,27,30)
InChIKeyQARYWEPRKDEGHR-UHFFFAOYSA-N
XLogP5.16
TPSA64.68 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500434.46
LogP ≤ 55.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-butyl-1-[(4-methylphenyl)methyl]-6-[3-(trifluoromethyl)anilino]-1,3,5-triazinane-2,4-dione?
The IUPAC name of 3-butyl-1-[(4-methylphenyl)methyl]-6-[3-(trifluoromethyl)anilino]-1,3,5-triazinane-2,4-dione (CID 75237553) is 3-butyl-1-[(4-methylphenyl)methyl]-6-[3-(trifluoromethyl)anilino]-1,3,5-triazinane-2,4-dione.
What is the SMILES notation for 3-butyl-1-[(4-methylphenyl)methyl]-6-[3-(trifluoromethyl)anilino]-1,3,5-triazinane-2,4-dione?
The canonical SMILES for 3-butyl-1-[(4-methylphenyl)methyl]-6-[3-(trifluoromethyl)anilino]-1,3,5-triazinane-2,4-dione is CCCCN1C(=O)NC(Nc2cccc(C(F)(F)F)c2)N(Cc2ccc(C)cc2)C1=O.
What is the InChIKey of 3-butyl-1-[(4-methylphenyl)methyl]-6-[3-(trifluoromethyl)anilino]-1,3,5-triazinane-2,4-dione?
The InChIKey is QARYWEPRKDEGHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25F3N4O2/c1-3-4-12-28-20(30)27-19(26-18-7-5-6-17(13-18)22(23,24)25)29(21(28)31)14-16-10-8-15(2)9-11-16/h5-11,13,19,26H,3-4,12,14H2,1-2H3,(H,27,30).
What are the key properties of 3-butyl-1-[(4-methylphenyl)methyl]-6-[3-(trifluoromethyl)anilino]-1,3,5-triazinane-2,4-dione?
3-butyl-1-[(4-methylphenyl)methyl]-6-[3-(trifluoromethyl)anilino]-1,3,5-triazinane-2,4-dione has a molecular weight of 434.46 g/mol, XLogP of 5.16, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-butyl-1-[(4-methylphenyl)methyl]-6-[3-(trifluoromethyl)anilino]-1,3,5-triazinane-2,4-dione is sourced from PubChem (CID 75237553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).