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

C21H23ClF2N4O5 — CID 76821298

IUPAC1-[(4-chlorophenyl)methyl]-6-[4-(difluoromethoxy)anilino]-3-[3-hydroxy-2-(hydroxymethyl)propyl]-1,3,5-triazinane-2,4-dione
SMILESO=C1NC(Nc2ccc(OC(F)F)cc2)N(Cc2ccc(Cl)cc2)C(=O)N1CC(CO)CO
InChIInChI=1S/C21H23ClF2N4O5/c22-15-3-1-13(2-4-15)9-27-19(25-16-5-7-17(8-6-16)33-18(23)24)26-20(31)28(21(27)32)10-14(11-29)12-30/h1-8,14,18-19,25,29-30H,9-12H2,(H,26,31)
InChIKeyCYYWUBARZININT-UHFFFAOYSA-N
MW484.89 g/mol
LogP2.89
Rot. Bonds10

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

1-[(4-chlorophenyl)methyl]-6-[4-(difluoromethoxy)anilino]-3-[3-hydroxy-2-(hydroxymethyl)propyl]-1,3,5-triazinane-2,4-dione (PubChem CID 76821298) has the molecular formula C21H23ClF2N4O5 and a molecular weight of 484.89 g/mol. Its IUPAC name is 1-[(4-chlorophenyl)methyl]-6-[4-(difluoromethoxy)anilino]-3-[3-hydroxy-2-(hydroxymethyl)propyl]-1,3,5-triazinane-2,4-dione.

Molecular Properties

Compound Name1-[(4-chlorophenyl)methyl]-6-[4-(difluoromethoxy)anilino]-3-[3-hydroxy-2-(hydroxymethyl)propyl]-1,3,5-triazinane-2,4-dione
PubChem CID76821298
Molecular FormulaC21H23ClF2N4O5
Molecular Weight484.89 g/mol
Exact Mass484.13
IUPAC Name1-[(4-chlorophenyl)methyl]-6-[4-(difluoromethoxy)anilino]-3-[3-hydroxy-2-(hydroxymethyl)propyl]-1,3,5-triazinane-2,4-dione
SMILESO=C1NC(Nc2ccc(OC(F)F)cc2)N(Cc2ccc(Cl)cc2)C(=O)N1CC(CO)CO
InChIInChI=1S/C21H23ClF2N4O5/c22-15-3-1-13(2-4-15)9-27-19(25-16-5-7-17(8-6-16)33-18(23)24)26-20(31)28(21(27)32)10-14(11-29)12-30/h1-8,14,18-19,25,29-30H,9-12H2,(H,26,31)
InChIKeyCYYWUBARZININT-UHFFFAOYSA-N
XLogP2.89
TPSA114.37 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.89
LogP ≤ 52.89
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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]-6-[4-(difluoromethoxy)anilino]-3-[3-hydroxy-2-(hydroxymethyl)propyl]-1,3,5-triazinane-2,4-dione?
The IUPAC name of 1-[(4-chlorophenyl)methyl]-6-[4-(difluoromethoxy)anilino]-3-[3-hydroxy-2-(hydroxymethyl)propyl]-1,3,5-triazinane-2,4-dione (CID 76821298) is 1-[(4-chlorophenyl)methyl]-6-[4-(difluoromethoxy)anilino]-3-[3-hydroxy-2-(hydroxymethyl)propyl]-1,3,5-triazinane-2,4-dione.
What is the SMILES notation for 1-[(4-chlorophenyl)methyl]-6-[4-(difluoromethoxy)anilino]-3-[3-hydroxy-2-(hydroxymethyl)propyl]-1,3,5-triazinane-2,4-dione?
The canonical SMILES for 1-[(4-chlorophenyl)methyl]-6-[4-(difluoromethoxy)anilino]-3-[3-hydroxy-2-(hydroxymethyl)propyl]-1,3,5-triazinane-2,4-dione is O=C1NC(Nc2ccc(OC(F)F)cc2)N(Cc2ccc(Cl)cc2)C(=O)N1CC(CO)CO.
What is the InChIKey of 1-[(4-chlorophenyl)methyl]-6-[4-(difluoromethoxy)anilino]-3-[3-hydroxy-2-(hydroxymethyl)propyl]-1,3,5-triazinane-2,4-dione?
The InChIKey is CYYWUBARZININT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23ClF2N4O5/c22-15-3-1-13(2-4-15)9-27-19(25-16-5-7-17(8-6-16)33-18(23)24)26-20(31)28(21(27)32)10-14(11-29)12-30/h1-8,14,18-19,25,29-30H,9-12H2,(H,26,31).
What are the key properties of 1-[(4-chlorophenyl)methyl]-6-[4-(difluoromethoxy)anilino]-3-[3-hydroxy-2-(hydroxymethyl)propyl]-1,3,5-triazinane-2,4-dione?
1-[(4-chlorophenyl)methyl]-6-[4-(difluoromethoxy)anilino]-3-[3-hydroxy-2-(hydroxymethyl)propyl]-1,3,5-triazinane-2,4-dione has a molecular weight of 484.89 g/mol, XLogP of 2.89, 10 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-chlorophenyl)methyl]-6-[4-(difluoromethoxy)anilino]-3-[3-hydroxy-2-(hydroxymethyl)propyl]-1,3,5-triazinane-2,4-dione is sourced from PubChem (CID 76821298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).