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

C23H22ClF3N4O3 — CID 178098836

IUPAC1-[2-chloro-3-[4-[[2-oxo-3-(2,2,2-trifluoroethyl)-1,3-diazinan-1-yl]methyl]phenyl]phenyl]-1,3-diazinane-2,4-dione
SMILESO=C1CCN(c2cccc(-c3ccc(CN4CCCN(CC(F)(F)F)C4=O)cc3)c2Cl)C(=O)N1
InChIInChI=1S/C23H22ClF3N4O3/c24-20-17(3-1-4-18(20)31-12-9-19(32)28-21(31)33)16-7-5-15(6-8-16)13-29-10-2-11-30(22(29)34)14-23(25,26)27/h1,3-8H,2,9-14H2,(H,28,32,33)
InChIKeyMMCOCYVHIRVXRL-UHFFFAOYSA-N
MW494.90 g/mol
LogP4.64
Rot. Bonds5

About 1-[2-chloro-3-[4-[[2-oxo-3-(2,2,2-trifluoroethyl)-1,3-diazinan-1-yl]methyl]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]methyl]phenyl]phenyl]-1,3-diazinane-2,4-dione (PubChem CID 178098836) has the molecular formula C23H22ClF3N4O3 and a molecular weight of 494.90 g/mol. Its IUPAC name is 1-[2-chloro-3-[4-[[2-oxo-3-(2,2,2-trifluoroethyl)-1,3-diazinan-1-yl]methyl]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]methyl]phenyl]phenyl]-1,3-diazinane-2,4-dione
PubChem CID178098836
Molecular FormulaC23H22ClF3N4O3
Molecular Weight494.90 g/mol
Exact Mass494.13
IUPAC Name1-[2-chloro-3-[4-[[2-oxo-3-(2,2,2-trifluoroethyl)-1,3-diazinan-1-yl]methyl]phenyl]phenyl]-1,3-diazinane-2,4-dione
SMILESO=C1CCN(c2cccc(-c3ccc(CN4CCCN(CC(F)(F)F)C4=O)cc3)c2Cl)C(=O)N1
InChIInChI=1S/C23H22ClF3N4O3/c24-20-17(3-1-4-18(20)31-12-9-19(32)28-21(31)33)16-7-5-15(6-8-16)13-29-10-2-11-30(22(29)34)14-23(25,26)27/h1,3-8H,2,9-14H2,(H,28,32,33)
InChIKeyMMCOCYVHIRVXRL-UHFFFAOYSA-N
XLogP4.64
TPSA72.96 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.90
LogP ≤ 54.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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

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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]methyl]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]methyl]phenyl]phenyl]-1,3-diazinane-2,4-dione (CID 178098836) is 1-[2-chloro-3-[4-[[2-oxo-3-(2,2,2-trifluoroethyl)-1,3-diazinan-1-yl]methyl]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]methyl]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]methyl]phenyl]phenyl]-1,3-diazinane-2,4-dione is O=C1CCN(c2cccc(-c3ccc(CN4CCCN(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]methyl]phenyl]phenyl]-1,3-diazinane-2,4-dione?
The InChIKey is MMCOCYVHIRVXRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22ClF3N4O3/c24-20-17(3-1-4-18(20)31-12-9-19(32)28-21(31)33)16-7-5-15(6-8-16)13-29-10-2-11-30(22(29)34)14-23(25,26)27/h1,3-8H,2,9-14H2,(H,28,32,33).
What are the key properties of 1-[2-chloro-3-[4-[[2-oxo-3-(2,2,2-trifluoroethyl)-1,3-diazinan-1-yl]methyl]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]methyl]phenyl]phenyl]-1,3-diazinane-2,4-dione has a molecular weight of 494.90 g/mol, XLogP of 4.64, 5 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]methyl]phenyl]phenyl]-1,3-diazinane-2,4-dione is sourced from PubChem (CID 178098836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).