5-[(4-chlorophenyl)methyl]-1-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]ethyl]-1,3-diazinane-2,4,6-trione

C19H15Cl2F3N4O3 — CID 2768926

IUPAC5-[(4-chlorophenyl)methyl]-1-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]ethyl]-1,3-diazinane-2,4,6-trione
SMILESO=C1NC(=O)N(CCNc2ncc(C(F)(F)F)cc2Cl)C(=O)C1Cc1ccc(Cl)cc1
InChIInChI=1S/C19H15Cl2F3N4O3/c20-12-3-1-10(2-4-12)7-13-16(29)27-18(31)28(17(13)30)6-5-25-15-14(21)8-11(9-26-15)19(22,23)24/h1-4,8-9,13H,5-7H2,(H,25,26)(H,27,29,31)
InChIKeyDFNXWGZKUZGYRW-UHFFFAOYSA-N
MW475.25 g/mol
LogP3.76
Rot. Bonds6

About 5-[(4-chlorophenyl)methyl]-1-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]ethyl]-1,3-diazinane-2,4,6-trione

5-[(4-chlorophenyl)methyl]-1-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]ethyl]-1,3-diazinane-2,4,6-trione (PubChem CID 2768926) has the molecular formula C19H15Cl2F3N4O3 and a molecular weight of 475.25 g/mol. Its IUPAC name is 5-[(4-chlorophenyl)methyl]-1-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]ethyl]-1,3-diazinane-2,4,6-trione.

Molecular Properties

Compound Name5-[(4-chlorophenyl)methyl]-1-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]ethyl]-1,3-diazinane-2,4,6-trione
PubChem CID2768926
Molecular FormulaC19H15Cl2F3N4O3
Molecular Weight475.25 g/mol
Exact Mass474.05
IUPAC Name5-[(4-chlorophenyl)methyl]-1-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]ethyl]-1,3-diazinane-2,4,6-trione
SMILESO=C1NC(=O)N(CCNc2ncc(C(F)(F)F)cc2Cl)C(=O)C1Cc1ccc(Cl)cc1
InChIInChI=1S/C19H15Cl2F3N4O3/c20-12-3-1-10(2-4-12)7-13-16(29)27-18(31)28(17(13)30)6-5-25-15-14(21)8-11(9-26-15)19(22,23)24/h1-4,8-9,13H,5-7H2,(H,25,26)(H,27,29,31)
InChIKeyDFNXWGZKUZGYRW-UHFFFAOYSA-N
XLogP3.76
TPSA91.40 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.25
LogP ≤ 53.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[(4-chlorophenyl)methyl]-1-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]ethyl]-1,3-diazinane-2,4,6-trione?
The IUPAC name of 5-[(4-chlorophenyl)methyl]-1-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]ethyl]-1,3-diazinane-2,4,6-trione (CID 2768926) is 5-[(4-chlorophenyl)methyl]-1-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]ethyl]-1,3-diazinane-2,4,6-trione.
What is the SMILES notation for 5-[(4-chlorophenyl)methyl]-1-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]ethyl]-1,3-diazinane-2,4,6-trione?
The canonical SMILES for 5-[(4-chlorophenyl)methyl]-1-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]ethyl]-1,3-diazinane-2,4,6-trione is O=C1NC(=O)N(CCNc2ncc(C(F)(F)F)cc2Cl)C(=O)C1Cc1ccc(Cl)cc1.
What is the InChIKey of 5-[(4-chlorophenyl)methyl]-1-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]ethyl]-1,3-diazinane-2,4,6-trione?
The InChIKey is DFNXWGZKUZGYRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15Cl2F3N4O3/c20-12-3-1-10(2-4-12)7-13-16(29)27-18(31)28(17(13)30)6-5-25-15-14(21)8-11(9-26-15)19(22,23)24/h1-4,8-9,13H,5-7H2,(H,25,26)(H,27,29,31).
What are the key properties of 5-[(4-chlorophenyl)methyl]-1-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]ethyl]-1,3-diazinane-2,4,6-trione?
5-[(4-chlorophenyl)methyl]-1-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]ethyl]-1,3-diazinane-2,4,6-trione has a molecular weight of 475.25 g/mol, XLogP of 3.76, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4-chlorophenyl)methyl]-1-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]ethyl]-1,3-diazinane-2,4,6-trione is sourced from PubChem (CID 2768926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).