1-[2-chloro-3-[4-[2-oxo-3-(2,2,2-trifluoroethyl)-1,3-diazinan-1-yl]phenyl]phenyl]-1,3-diazinane-2,4-dione

C22H20ClF3N4O3 — CID 178099075

IUPAC1-[2-chloro-3-[4-[2-oxo-3-(2,2,2-trifluoroethyl)-1,3-diazinan-1-yl]phenyl]phenyl]-1,3-diazinane-2,4-dione
SMILESO=C1CCN(c2cccc(-c3ccc(N4CCCN(CC(F)(F)F)C4=O)cc3)c2Cl)C(=O)N1
InChIInChI=1S/C22H20ClF3N4O3/c23-19-16(3-1-4-17(19)30-12-9-18(31)27-20(30)32)14-5-7-15(8-6-14)29-11-2-10-28(21(29)33)13-22(24,25)26/h1,3-8H,2,9-13H2,(H,27,31,32)
InChIKeyODMDQMROUZOCBU-UHFFFAOYSA-N
MW480.87 g/mol
LogP4.65
Rot. Bonds4

About 1-[2-chloro-3-[4-[2-oxo-3-(2,2,2-trifluoroethyl)-1,3-diazinan-1-yl]phenyl]phenyl]-1,3-diazinane-2,4-dione

1-[2-chloro-3-[4-[2-oxo-3-(2,2,2-trifluoroethyl)-1,3-diazinan-1-yl]phenyl]phenyl]-1,3-diazinane-2,4-dione (PubChem CID 178099075) has the molecular formula C22H20ClF3N4O3 and a molecular weight of 480.87 g/mol. Its IUPAC name is 1-[2-chloro-3-[4-[2-oxo-3-(2,2,2-trifluoroethyl)-1,3-diazinan-1-yl]phenyl]phenyl]-1,3-diazinane-2,4-dione.

Molecular Properties

Compound Name1-[2-chloro-3-[4-[2-oxo-3-(2,2,2-trifluoroethyl)-1,3-diazinan-1-yl]phenyl]phenyl]-1,3-diazinane-2,4-dione
PubChem CID178099075
Molecular FormulaC22H20ClF3N4O3
Molecular Weight480.87 g/mol
Exact Mass480.12
IUPAC Name1-[2-chloro-3-[4-[2-oxo-3-(2,2,2-trifluoroethyl)-1,3-diazinan-1-yl]phenyl]phenyl]-1,3-diazinane-2,4-dione
SMILESO=C1CCN(c2cccc(-c3ccc(N4CCCN(CC(F)(F)F)C4=O)cc3)c2Cl)C(=O)N1
InChIInChI=1S/C22H20ClF3N4O3/c23-19-16(3-1-4-17(19)30-12-9-18(31)27-20(30)32)14-5-7-15(8-6-14)29-11-2-10-28(21(29)33)13-22(24,25)26/h1,3-8H,2,9-13H2,(H,27,31,32)
InChIKeyODMDQMROUZOCBU-UHFFFAOYSA-N
XLogP4.65
TPSA72.96 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.87
LogP ≤ 54.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[2-chloro-3-[4-[2-oxo-3-(2,2,2-trifluoroethyl)-1,3-diazinan-1-yl]phenyl]phenyl]-1,3-diazinane-2,4-dione?
The IUPAC name of 1-[2-chloro-3-[4-[2-oxo-3-(2,2,2-trifluoroethyl)-1,3-diazinan-1-yl]phenyl]phenyl]-1,3-diazinane-2,4-dione (CID 178099075) is 1-[2-chloro-3-[4-[2-oxo-3-(2,2,2-trifluoroethyl)-1,3-diazinan-1-yl]phenyl]phenyl]-1,3-diazinane-2,4-dione.
What is the SMILES notation for 1-[2-chloro-3-[4-[2-oxo-3-(2,2,2-trifluoroethyl)-1,3-diazinan-1-yl]phenyl]phenyl]-1,3-diazinane-2,4-dione?
The canonical SMILES for 1-[2-chloro-3-[4-[2-oxo-3-(2,2,2-trifluoroethyl)-1,3-diazinan-1-yl]phenyl]phenyl]-1,3-diazinane-2,4-dione is O=C1CCN(c2cccc(-c3ccc(N4CCCN(CC(F)(F)F)C4=O)cc3)c2Cl)C(=O)N1.
What is the InChIKey of 1-[2-chloro-3-[4-[2-oxo-3-(2,2,2-trifluoroethyl)-1,3-diazinan-1-yl]phenyl]phenyl]-1,3-diazinane-2,4-dione?
The InChIKey is ODMDQMROUZOCBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20ClF3N4O3/c23-19-16(3-1-4-17(19)30-12-9-18(31)27-20(30)32)14-5-7-15(8-6-14)29-11-2-10-28(21(29)33)13-22(24,25)26/h1,3-8H,2,9-13H2,(H,27,31,32).
What are the key properties of 1-[2-chloro-3-[4-[2-oxo-3-(2,2,2-trifluoroethyl)-1,3-diazinan-1-yl]phenyl]phenyl]-1,3-diazinane-2,4-dione?
1-[2-chloro-3-[4-[2-oxo-3-(2,2,2-trifluoroethyl)-1,3-diazinan-1-yl]phenyl]phenyl]-1,3-diazinane-2,4-dione has a molecular weight of 480.87 g/mol, XLogP of 4.65, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-chloro-3-[4-[2-oxo-3-(2,2,2-trifluoroethyl)-1,3-diazinan-1-yl]phenyl]phenyl]-1,3-diazinane-2,4-dione is sourced from PubChem (CID 178099075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).