1-[(4-chlorophenyl)methyl]-3-[3-hydroxy-2-(hydroxymethyl)propyl]-6-[3-(trifluoromethyl)anilino]-1,3,5-triazinane-2,4-dione

C21H22ClF3N4O4 — CID 76821236

IUPAC1-[(4-chlorophenyl)methyl]-3-[3-hydroxy-2-(hydroxymethyl)propyl]-6-[3-(trifluoromethyl)anilino]-1,3,5-triazinane-2,4-dione
SMILESO=C1NC(Nc2cccc(C(F)(F)F)c2)N(Cc2ccc(Cl)cc2)C(=O)N1CC(CO)CO
InChIInChI=1S/C21H22ClF3N4O4/c22-16-6-4-13(5-7-16)9-28-18(26-17-3-1-2-15(8-17)21(23,24)25)27-19(32)29(20(28)33)10-14(11-30)12-31/h1-8,14,18,26,30-31H,9-12H2,(H,27,32)
InChIKeyLWMLZUGYLGKOHN-UHFFFAOYSA-N
MW486.88 g/mol
LogP3.30
Rot. Bonds8

About 1-[(4-chlorophenyl)methyl]-3-[3-hydroxy-2-(hydroxymethyl)propyl]-6-[3-(trifluoromethyl)anilino]-1,3,5-triazinane-2,4-dione

1-[(4-chlorophenyl)methyl]-3-[3-hydroxy-2-(hydroxymethyl)propyl]-6-[3-(trifluoromethyl)anilino]-1,3,5-triazinane-2,4-dione (PubChem CID 76821236) has the molecular formula C21H22ClF3N4O4 and a molecular weight of 486.88 g/mol. Its IUPAC name is 1-[(4-chlorophenyl)methyl]-3-[3-hydroxy-2-(hydroxymethyl)propyl]-6-[3-(trifluoromethyl)anilino]-1,3,5-triazinane-2,4-dione.

Molecular Properties

Compound Name1-[(4-chlorophenyl)methyl]-3-[3-hydroxy-2-(hydroxymethyl)propyl]-6-[3-(trifluoromethyl)anilino]-1,3,5-triazinane-2,4-dione
PubChem CID76821236
Molecular FormulaC21H22ClF3N4O4
Molecular Weight486.88 g/mol
Exact Mass486.13
IUPAC Name1-[(4-chlorophenyl)methyl]-3-[3-hydroxy-2-(hydroxymethyl)propyl]-6-[3-(trifluoromethyl)anilino]-1,3,5-triazinane-2,4-dione
SMILESO=C1NC(Nc2cccc(C(F)(F)F)c2)N(Cc2ccc(Cl)cc2)C(=O)N1CC(CO)CO
InChIInChI=1S/C21H22ClF3N4O4/c22-16-6-4-13(5-7-16)9-28-18(26-17-3-1-2-15(8-17)21(23,24)25)27-19(32)29(20(28)33)10-14(11-30)12-31/h1-8,14,18,26,30-31H,9-12H2,(H,27,32)
InChIKeyLWMLZUGYLGKOHN-UHFFFAOYSA-N
XLogP3.30
TPSA105.14 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.88
LogP ≤ 53.30
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[(4-chlorophenyl)methyl]-3-[3-hydroxy-2-(hydroxymethyl)propyl]-6-[3-(trifluoromethyl)anilino]-1,3,5-triazinane-2,4-dione?
The IUPAC name of 1-[(4-chlorophenyl)methyl]-3-[3-hydroxy-2-(hydroxymethyl)propyl]-6-[3-(trifluoromethyl)anilino]-1,3,5-triazinane-2,4-dione (CID 76821236) is 1-[(4-chlorophenyl)methyl]-3-[3-hydroxy-2-(hydroxymethyl)propyl]-6-[3-(trifluoromethyl)anilino]-1,3,5-triazinane-2,4-dione.
What is the SMILES notation for 1-[(4-chlorophenyl)methyl]-3-[3-hydroxy-2-(hydroxymethyl)propyl]-6-[3-(trifluoromethyl)anilino]-1,3,5-triazinane-2,4-dione?
The canonical SMILES for 1-[(4-chlorophenyl)methyl]-3-[3-hydroxy-2-(hydroxymethyl)propyl]-6-[3-(trifluoromethyl)anilino]-1,3,5-triazinane-2,4-dione is O=C1NC(Nc2cccc(C(F)(F)F)c2)N(Cc2ccc(Cl)cc2)C(=O)N1CC(CO)CO.
What is the InChIKey of 1-[(4-chlorophenyl)methyl]-3-[3-hydroxy-2-(hydroxymethyl)propyl]-6-[3-(trifluoromethyl)anilino]-1,3,5-triazinane-2,4-dione?
The InChIKey is LWMLZUGYLGKOHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22ClF3N4O4/c22-16-6-4-13(5-7-16)9-28-18(26-17-3-1-2-15(8-17)21(23,24)25)27-19(32)29(20(28)33)10-14(11-30)12-31/h1-8,14,18,26,30-31H,9-12H2,(H,27,32).
What are the key properties of 1-[(4-chlorophenyl)methyl]-3-[3-hydroxy-2-(hydroxymethyl)propyl]-6-[3-(trifluoromethyl)anilino]-1,3,5-triazinane-2,4-dione?
1-[(4-chlorophenyl)methyl]-3-[3-hydroxy-2-(hydroxymethyl)propyl]-6-[3-(trifluoromethyl)anilino]-1,3,5-triazinane-2,4-dione has a molecular weight of 486.88 g/mol, XLogP of 3.30, 8 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-chlorophenyl)methyl]-3-[3-hydroxy-2-(hydroxymethyl)propyl]-6-[3-(trifluoromethyl)anilino]-1,3,5-triazinane-2,4-dione is sourced from PubChem (CID 76821236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).