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

C19H19ClF2N4O4 — CID 76821162

IUPAC1-[(4-chlorophenyl)methyl]-6-[4-(difluoromethoxy)anilino]-3-(2-hydroxyethyl)-1,3,5-triazinane-2,4-dione
SMILESO=C1NC(Nc2ccc(OC(F)F)cc2)N(Cc2ccc(Cl)cc2)C(=O)N1CCO
InChIInChI=1S/C19H19ClF2N4O4/c20-13-3-1-12(2-4-13)11-26-17(24-18(28)25(9-10-27)19(26)29)23-14-5-7-15(8-6-14)30-16(21)22/h1-8,16-17,23,27H,9-11H2,(H,24,28)
InChIKeyVWKODOJNRMPTAF-UHFFFAOYSA-N
MW440.83 g/mol
LogP3.28
Rot. Bonds8

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

1-[(4-chlorophenyl)methyl]-6-[4-(difluoromethoxy)anilino]-3-(2-hydroxyethyl)-1,3,5-triazinane-2,4-dione (PubChem CID 76821162) has the molecular formula C19H19ClF2N4O4 and a molecular weight of 440.83 g/mol. Its IUPAC name is 1-[(4-chlorophenyl)methyl]-6-[4-(difluoromethoxy)anilino]-3-(2-hydroxyethyl)-1,3,5-triazinane-2,4-dione.

Molecular Properties

Compound Name1-[(4-chlorophenyl)methyl]-6-[4-(difluoromethoxy)anilino]-3-(2-hydroxyethyl)-1,3,5-triazinane-2,4-dione
PubChem CID76821162
Molecular FormulaC19H19ClF2N4O4
Molecular Weight440.83 g/mol
Exact Mass440.11
IUPAC Name1-[(4-chlorophenyl)methyl]-6-[4-(difluoromethoxy)anilino]-3-(2-hydroxyethyl)-1,3,5-triazinane-2,4-dione
SMILESO=C1NC(Nc2ccc(OC(F)F)cc2)N(Cc2ccc(Cl)cc2)C(=O)N1CCO
InChIInChI=1S/C19H19ClF2N4O4/c20-13-3-1-12(2-4-13)11-26-17(24-18(28)25(9-10-27)19(26)29)23-14-5-7-15(8-6-14)30-16(21)22/h1-8,16-17,23,27H,9-11H2,(H,24,28)
InChIKeyVWKODOJNRMPTAF-UHFFFAOYSA-N
XLogP3.28
TPSA94.14 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.83
LogP ≤ 53.28
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]-6-[4-(difluoromethoxy)anilino]-3-(2-hydroxyethyl)-1,3,5-triazinane-2,4-dione?
The IUPAC name of 1-[(4-chlorophenyl)methyl]-6-[4-(difluoromethoxy)anilino]-3-(2-hydroxyethyl)-1,3,5-triazinane-2,4-dione (CID 76821162) is 1-[(4-chlorophenyl)methyl]-6-[4-(difluoromethoxy)anilino]-3-(2-hydroxyethyl)-1,3,5-triazinane-2,4-dione.
What is the SMILES notation for 1-[(4-chlorophenyl)methyl]-6-[4-(difluoromethoxy)anilino]-3-(2-hydroxyethyl)-1,3,5-triazinane-2,4-dione?
The canonical SMILES for 1-[(4-chlorophenyl)methyl]-6-[4-(difluoromethoxy)anilino]-3-(2-hydroxyethyl)-1,3,5-triazinane-2,4-dione is O=C1NC(Nc2ccc(OC(F)F)cc2)N(Cc2ccc(Cl)cc2)C(=O)N1CCO.
What is the InChIKey of 1-[(4-chlorophenyl)methyl]-6-[4-(difluoromethoxy)anilino]-3-(2-hydroxyethyl)-1,3,5-triazinane-2,4-dione?
The InChIKey is VWKODOJNRMPTAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19ClF2N4O4/c20-13-3-1-12(2-4-13)11-26-17(24-18(28)25(9-10-27)19(26)29)23-14-5-7-15(8-6-14)30-16(21)22/h1-8,16-17,23,27H,9-11H2,(H,24,28).
What are the key properties of 1-[(4-chlorophenyl)methyl]-6-[4-(difluoromethoxy)anilino]-3-(2-hydroxyethyl)-1,3,5-triazinane-2,4-dione?
1-[(4-chlorophenyl)methyl]-6-[4-(difluoromethoxy)anilino]-3-(2-hydroxyethyl)-1,3,5-triazinane-2,4-dione has a molecular weight of 440.83 g/mol, XLogP of 3.28, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-chlorophenyl)methyl]-6-[4-(difluoromethoxy)anilino]-3-(2-hydroxyethyl)-1,3,5-triazinane-2,4-dione is sourced from PubChem (CID 76821162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).