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

C22H25F3N4O2 — CID 76821135

IUPAC3-tert-butyl-1-[(4-methylphenyl)methyl]-6-[3-(trifluoromethyl)anilino]-1,3,5-triazinane-2,4-dione
SMILESCc1ccc(CN2C(=O)N(C(C)(C)C)C(=O)NC2Nc2cccc(C(F)(F)F)c2)cc1
InChIInChI=1S/C22H25F3N4O2/c1-14-8-10-15(11-9-14)13-28-18(27-19(30)29(20(28)31)21(2,3)4)26-17-7-5-6-16(12-17)22(23,24)25/h5-12,18,26H,13H2,1-4H3,(H,27,30)
InChIKeyMHAWNAXUBKZXPI-UHFFFAOYSA-N
MW434.46 g/mol
LogP5.16
Rot. Bonds4

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

3-tert-butyl-1-[(4-methylphenyl)methyl]-6-[3-(trifluoromethyl)anilino]-1,3,5-triazinane-2,4-dione (PubChem CID 76821135) has the molecular formula C22H25F3N4O2 and a molecular weight of 434.46 g/mol. Its IUPAC name is 3-tert-butyl-1-[(4-methylphenyl)methyl]-6-[3-(trifluoromethyl)anilino]-1,3,5-triazinane-2,4-dione.

Molecular Properties

Compound Name3-tert-butyl-1-[(4-methylphenyl)methyl]-6-[3-(trifluoromethyl)anilino]-1,3,5-triazinane-2,4-dione
PubChem CID76821135
Molecular FormulaC22H25F3N4O2
Molecular Weight434.46 g/mol
Exact Mass434.19
IUPAC Name3-tert-butyl-1-[(4-methylphenyl)methyl]-6-[3-(trifluoromethyl)anilino]-1,3,5-triazinane-2,4-dione
SMILESCc1ccc(CN2C(=O)N(C(C)(C)C)C(=O)NC2Nc2cccc(C(F)(F)F)c2)cc1
InChIInChI=1S/C22H25F3N4O2/c1-14-8-10-15(11-9-14)13-28-18(27-19(30)29(20(28)31)21(2,3)4)26-17-7-5-6-16(12-17)22(23,24)25/h5-12,18,26H,13H2,1-4H3,(H,27,30)
InChIKeyMHAWNAXUBKZXPI-UHFFFAOYSA-N
XLogP5.16
TPSA64.68 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

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

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

CID 16562
CID 16562
CID 98771
CID 98771
CID 125893
CID 125893
CID 306455
CID 306455
CID 45100448
CID 45100448
CID 4064342
CID 4064342
CID 3404984
CID 3404984
CID 71153
CID 71153
CID 24768227
CID 24768227
CID 24768228
CID 24768228
CID 22430388
CID 22430388
CID 24818667
CID 24818667

Frequently Asked Questions

What is the IUPAC name of 3-tert-butyl-1-[(4-methylphenyl)methyl]-6-[3-(trifluoromethyl)anilino]-1,3,5-triazinane-2,4-dione?
The IUPAC name of 3-tert-butyl-1-[(4-methylphenyl)methyl]-6-[3-(trifluoromethyl)anilino]-1,3,5-triazinane-2,4-dione (CID 76821135) is 3-tert-butyl-1-[(4-methylphenyl)methyl]-6-[3-(trifluoromethyl)anilino]-1,3,5-triazinane-2,4-dione.
What is the SMILES notation for 3-tert-butyl-1-[(4-methylphenyl)methyl]-6-[3-(trifluoromethyl)anilino]-1,3,5-triazinane-2,4-dione?
The canonical SMILES for 3-tert-butyl-1-[(4-methylphenyl)methyl]-6-[3-(trifluoromethyl)anilino]-1,3,5-triazinane-2,4-dione is Cc1ccc(CN2C(=O)N(C(C)(C)C)C(=O)NC2Nc2cccc(C(F)(F)F)c2)cc1.
What is the InChIKey of 3-tert-butyl-1-[(4-methylphenyl)methyl]-6-[3-(trifluoromethyl)anilino]-1,3,5-triazinane-2,4-dione?
The InChIKey is MHAWNAXUBKZXPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25F3N4O2/c1-14-8-10-15(11-9-14)13-28-18(27-19(30)29(20(28)31)21(2,3)4)26-17-7-5-6-16(12-17)22(23,24)25/h5-12,18,26H,13H2,1-4H3,(H,27,30).
What are the key properties of 3-tert-butyl-1-[(4-methylphenyl)methyl]-6-[3-(trifluoromethyl)anilino]-1,3,5-triazinane-2,4-dione?
3-tert-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, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-tert-butyl-1-[(4-methylphenyl)methyl]-6-[3-(trifluoromethyl)anilino]-1,3,5-triazinane-2,4-dione is sourced from PubChem (CID 76821135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).