1-[(4-chlorophenyl)methyl]-3-(2-hydroxyethyl)-6-[4-(trifluoromethoxy)anilino]-1,3,5-triazinane-2,4-dione

C19H18ClF3N4O4 — CID 76821098

IUPAC1-[(4-chlorophenyl)methyl]-3-(2-hydroxyethyl)-6-[4-(trifluoromethoxy)anilino]-1,3,5-triazinane-2,4-dione
SMILESO=C1NC(Nc2ccc(OC(F)(F)F)cc2)N(Cc2ccc(Cl)cc2)C(=O)N1CCO
InChIInChI=1S/C19H18ClF3N4O4/c20-13-3-1-12(2-4-13)11-27-16(25-17(29)26(9-10-28)18(27)30)24-14-5-7-15(8-6-14)31-19(21,22)23/h1-8,16,24,28H,9-11H2,(H,25,29)
InChIKeyAALPCDLIPYGWLX-UHFFFAOYSA-N
MW458.82 g/mol
LogP3.57
Rot. Bonds7

About 1-[(4-chlorophenyl)methyl]-3-(2-hydroxyethyl)-6-[4-(trifluoromethoxy)anilino]-1,3,5-triazinane-2,4-dione

1-[(4-chlorophenyl)methyl]-3-(2-hydroxyethyl)-6-[4-(trifluoromethoxy)anilino]-1,3,5-triazinane-2,4-dione (PubChem CID 76821098) has the molecular formula C19H18ClF3N4O4 and a molecular weight of 458.82 g/mol. Its IUPAC name is 1-[(4-chlorophenyl)methyl]-3-(2-hydroxyethyl)-6-[4-(trifluoromethoxy)anilino]-1,3,5-triazinane-2,4-dione.

Molecular Properties

Compound Name1-[(4-chlorophenyl)methyl]-3-(2-hydroxyethyl)-6-[4-(trifluoromethoxy)anilino]-1,3,5-triazinane-2,4-dione
PubChem CID76821098
Molecular FormulaC19H18ClF3N4O4
Molecular Weight458.82 g/mol
Exact Mass458.10
IUPAC Name1-[(4-chlorophenyl)methyl]-3-(2-hydroxyethyl)-6-[4-(trifluoromethoxy)anilino]-1,3,5-triazinane-2,4-dione
SMILESO=C1NC(Nc2ccc(OC(F)(F)F)cc2)N(Cc2ccc(Cl)cc2)C(=O)N1CCO
InChIInChI=1S/C19H18ClF3N4O4/c20-13-3-1-12(2-4-13)11-27-16(25-17(29)26(9-10-28)18(27)30)24-14-5-7-15(8-6-14)31-19(21,22)23/h1-8,16,24,28H,9-11H2,(H,25,29)
InChIKeyAALPCDLIPYGWLX-UHFFFAOYSA-N
XLogP3.57
TPSA94.14 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.82
LogP ≤ 53.57
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[(4-chlorophenyl)methyl]-3-(2-hydroxyethyl)-6-[4-(trifluoromethoxy)anilino]-1,3,5-triazinane-2,4-dione?
The IUPAC name of 1-[(4-chlorophenyl)methyl]-3-(2-hydroxyethyl)-6-[4-(trifluoromethoxy)anilino]-1,3,5-triazinane-2,4-dione (CID 76821098) is 1-[(4-chlorophenyl)methyl]-3-(2-hydroxyethyl)-6-[4-(trifluoromethoxy)anilino]-1,3,5-triazinane-2,4-dione.
What is the SMILES notation for 1-[(4-chlorophenyl)methyl]-3-(2-hydroxyethyl)-6-[4-(trifluoromethoxy)anilino]-1,3,5-triazinane-2,4-dione?
The canonical SMILES for 1-[(4-chlorophenyl)methyl]-3-(2-hydroxyethyl)-6-[4-(trifluoromethoxy)anilino]-1,3,5-triazinane-2,4-dione is O=C1NC(Nc2ccc(OC(F)(F)F)cc2)N(Cc2ccc(Cl)cc2)C(=O)N1CCO.
What is the InChIKey of 1-[(4-chlorophenyl)methyl]-3-(2-hydroxyethyl)-6-[4-(trifluoromethoxy)anilino]-1,3,5-triazinane-2,4-dione?
The InChIKey is AALPCDLIPYGWLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18ClF3N4O4/c20-13-3-1-12(2-4-13)11-27-16(25-17(29)26(9-10-28)18(27)30)24-14-5-7-15(8-6-14)31-19(21,22)23/h1-8,16,24,28H,9-11H2,(H,25,29).
What are the key properties of 1-[(4-chlorophenyl)methyl]-3-(2-hydroxyethyl)-6-[4-(trifluoromethoxy)anilino]-1,3,5-triazinane-2,4-dione?
1-[(4-chlorophenyl)methyl]-3-(2-hydroxyethyl)-6-[4-(trifluoromethoxy)anilino]-1,3,5-triazinane-2,4-dione has a molecular weight of 458.82 g/mol, XLogP of 3.57, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-chlorophenyl)methyl]-3-(2-hydroxyethyl)-6-[4-(trifluoromethoxy)anilino]-1,3,5-triazinane-2,4-dione is sourced from PubChem (CID 76821098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).