propan-2-yl 2-chloro-4-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)-1,3-diazinan-1-yl]benzoate

C16H15ClF4N2O4 — CID 23050733

IUPACpropan-2-yl 2-chloro-4-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)-1,3-diazinan-1-yl]benzoate
SMILESCC(C)OC(=O)c1cc(N2C(=O)CC(C(F)(F)F)N(C)C2=O)c(F)cc1Cl
InChIInChI=1S/C16H15ClF4N2O4/c1-7(2)27-14(25)8-4-11(10(18)5-9(8)17)23-13(24)6-12(16(19,20)21)22(3)15(23)26/h4-5,7,12H,6H2,1-3H3
InChIKeyOQCDTTMRRBAOQQ-UHFFFAOYSA-N
MW410.75 g/mol
LogP3.76
Rot. Bonds3

About propan-2-yl 2-chloro-4-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)-1,3-diazinan-1-yl]benzoate

propan-2-yl 2-chloro-4-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)-1,3-diazinan-1-yl]benzoate (PubChem CID 23050733) has the molecular formula C16H15ClF4N2O4 and a molecular weight of 410.75 g/mol. Its IUPAC name is propan-2-yl 2-chloro-4-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)-1,3-diazinan-1-yl]benzoate.

Molecular Properties

Compound Namepropan-2-yl 2-chloro-4-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)-1,3-diazinan-1-yl]benzoate
PubChem CID23050733
Molecular FormulaC16H15ClF4N2O4
Molecular Weight410.75 g/mol
Exact Mass410.07
IUPAC Namepropan-2-yl 2-chloro-4-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)-1,3-diazinan-1-yl]benzoate
SMILESCC(C)OC(=O)c1cc(N2C(=O)CC(C(F)(F)F)N(C)C2=O)c(F)cc1Cl
InChIInChI=1S/C16H15ClF4N2O4/c1-7(2)27-14(25)8-4-11(10(18)5-9(8)17)23-13(24)6-12(16(19,20)21)22(3)15(23)26/h4-5,7,12H,6H2,1-3H3
InChIKeyOQCDTTMRRBAOQQ-UHFFFAOYSA-N
XLogP3.76
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.75
LogP ≤ 53.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze propan-2-yl 2-chloro-4-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)-1,3-diazinan-1-yl]benzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[2-chloro-4-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)-1,3-diazinan-1-yl]phenoxy]-3-oxobutanamide
CID 162460152
propan-2-yl 5-[(1S,7aR)-1-methyl-5,7-dioxo-3,7a-dihydro-1H-imidazo[1,5-c][1,3]oxazol-6-yl]-2-chloro-4-fluorobenzoate
CID 110192760
propan-2-yl 2-chloro-4-fluoro-5-[5-fluoro-2,4-dioxo-6-(trifluoromethyl)-1H-pyrimidin-3-yl]benzoate
CID 21270733
(1-ethoxy-1-oxopropan-2-yl) 2-chloro-5-(3,5-dimethyl-2,6-dioxo-4-sulfanyl-1,3,5-triazinan-1-yl)-4-fluorobenzoate
CID 175599431
propan-2-yl 2-chloro-5-[2-chloro-5-fluoro-6-oxo-4-(trifluoromethyl)pyrimidin-1-yl]-4-fluorobenzoate
CID 21270725
propan-2-yl 2-chloro-5-[2-chloro-6-oxo-4-(1,1,2,2,2-pentafluoroethyl)pyrimidin-1-yl]-4-fluorobenzoate
CID 21270698
propan-2-yl 2-chloro-4-fluoro-5-(1-oxo-3,4,5,6,8,8a-hexahydroimidazo[5,1-c][1,4]oxazin-4-ium-2-yl)benzoate chloride
CID 110192874
propan-2-yl 2-chloro-4-fluoro-5-[6-oxo-4-(1,1,2,2,2-pentafluoroethyl)-2-propan-2-yloxypyrimidin-1-yl]benzoate
CID 21270779
2-amino-5-fluoro-4-[3-methyl-2,6-dioxo-4-(trifluoromethyl)-1,3-diazinan-1-yl]benzonitrile
CID 73193679
prop-2-ynyl 2-chloro-5-[3-(difluoromethyl)-4-methyl-2,6-dioxo-1,3-diazinan-1-yl]-4-fluorobenzoate
CID 74015619
propan-2-yl 2-chloro-5-[2-ethyl-6-oxo-4-(1,1,2,2,2-pentafluoroethyl)pyrimidin-1-yl]-4-fluorobenzoate
CID 21270796
propan-2-yl 2-chloro-4-fluoro-5-methylbenzoate
CID 22955956

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 2-chloro-4-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)-1,3-diazinan-1-yl]benzoate?
The IUPAC name of propan-2-yl 2-chloro-4-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)-1,3-diazinan-1-yl]benzoate (CID 23050733) is propan-2-yl 2-chloro-4-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)-1,3-diazinan-1-yl]benzoate.
What is the SMILES notation for propan-2-yl 2-chloro-4-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)-1,3-diazinan-1-yl]benzoate?
The canonical SMILES for propan-2-yl 2-chloro-4-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)-1,3-diazinan-1-yl]benzoate is CC(C)OC(=O)c1cc(N2C(=O)CC(C(F)(F)F)N(C)C2=O)c(F)cc1Cl.
What is the InChIKey of propan-2-yl 2-chloro-4-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)-1,3-diazinan-1-yl]benzoate?
The InChIKey is OQCDTTMRRBAOQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15ClF4N2O4/c1-7(2)27-14(25)8-4-11(10(18)5-9(8)17)23-13(24)6-12(16(19,20)21)22(3)15(23)26/h4-5,7,12H,6H2,1-3H3.
What are the key properties of propan-2-yl 2-chloro-4-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)-1,3-diazinan-1-yl]benzoate?
propan-2-yl 2-chloro-4-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)-1,3-diazinan-1-yl]benzoate has a molecular weight of 410.75 g/mol, XLogP of 3.76, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 2-chloro-4-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)-1,3-diazinan-1-yl]benzoate is sourced from PubChem (CID 23050733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).