1-(3-chloro-4-fluorophenyl)-2,6-dioxo-N-phenyl-1,3-diazinane-5-carboxamide

C17H13ClFN3O3 — CID 78450917

IUPAC1-(3-chloro-4-fluorophenyl)-2,6-dioxo-N-phenyl-1,3-diazinane-5-carboxamide
SMILESO=C(Nc1ccccc1)C1CNC(=O)N(c2ccc(F)c(Cl)c2)C1=O
InChIInChI=1S/C17H13ClFN3O3/c18-13-8-11(6-7-14(13)19)22-16(24)12(9-20-17(22)25)15(23)21-10-4-2-1-3-5-10/h1-8,12H,9H2,(H,20,25)(H,21,23)
InChIKeySIERNEOSLSADKJ-UHFFFAOYSA-N
MW361.76 g/mol
LogP2.79
Rot. Bonds3

About 1-(3-chloro-4-fluorophenyl)-2,6-dioxo-N-phenyl-1,3-diazinane-5-carboxamide

1-(3-chloro-4-fluorophenyl)-2,6-dioxo-N-phenyl-1,3-diazinane-5-carboxamide (PubChem CID 78450917) has the molecular formula C17H13ClFN3O3 and a molecular weight of 361.76 g/mol. Its IUPAC name is 1-(3-chloro-4-fluorophenyl)-2,6-dioxo-N-phenyl-1,3-diazinane-5-carboxamide.

Molecular Properties

Compound Name1-(3-chloro-4-fluorophenyl)-2,6-dioxo-N-phenyl-1,3-diazinane-5-carboxamide
PubChem CID78450917
Molecular FormulaC17H13ClFN3O3
Molecular Weight361.76 g/mol
Exact Mass361.06
IUPAC Name1-(3-chloro-4-fluorophenyl)-2,6-dioxo-N-phenyl-1,3-diazinane-5-carboxamide
SMILESO=C(Nc1ccccc1)C1CNC(=O)N(c2ccc(F)c(Cl)c2)C1=O
InChIInChI=1S/C17H13ClFN3O3/c18-13-8-11(6-7-14(13)19)22-16(24)12(9-20-17(22)25)15(23)21-10-4-2-1-3-5-10/h1-8,12H,9H2,(H,20,25)(H,21,23)
InChIKeySIERNEOSLSADKJ-UHFFFAOYSA-N
XLogP2.79
TPSA78.51 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.76
LogP ≤ 52.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-(3-chloro-4-fluorophenyl)-N-(3-fluoro-4-methylphenyl)-2,6-dioxo-1,3-diazinane-5-carboxamide
CID 78450947
1-(4-chlorophenyl)-N-[4-fluoro-3-(trifluoromethyl)phenyl]-2,6-dioxo-1,3-diazinane-5-carboxamide
CID 73329476
N-(4-chlorophenyl)-1-(3-methoxyphenyl)-2,6-dioxo-1,3-diazinane-5-carboxamide
CID 78348288
N-(3-acetylphenyl)-1-(4-fluorophenyl)-2,6-dioxo-1,3-diazinane-5-carboxamide
CID 78444214
1-(4-fluorophenyl)-2,6-dioxo-N-[3-(trifluoromethyl)phenyl]-1,3-diazinane-5-carboxamide
CID 78444206
1-(4-fluorophenyl)-2,6-dioxo-N-(4-propan-2-ylphenyl)-1,3-diazinane-5-carboxamide
CID 78450900
1-(4-fluorophenyl)-N-(4-methoxyphenyl)-2,6-dioxo-1,3-diazinane-5-carboxamide
CID 78450908
N-(4-fluoro-3-nitrophenyl)-1-(4-methylphenyl)-2,6-dioxo-1,3-diazinane-5-carboxamide
CID 78450781
N-(2,5-dichlorophenyl)-1-(4-methoxyphenyl)-2,6-dioxo-1,3-diazinane-5-carboxamide
CID 78450787
(3R)-N-(3-chloro-4-fluorophenyl)-5-oxo-1-phenylpyrrolidine-3-carboxamide
CID 9350589
N-(5-chloro-2-methoxyphenyl)-1-(4-ethoxyphenyl)-2,6-dioxo-1,3-diazinane-5-carboxamide
CID 78342444
N-(2,4-difluorophenyl)-1-(4-ethoxyphenyl)-2,6-dioxo-1,3-diazinane-5-carboxamide
CID 78348162

Frequently Asked Questions

What is the IUPAC name of 1-(3-chloro-4-fluorophenyl)-2,6-dioxo-N-phenyl-1,3-diazinane-5-carboxamide?
The IUPAC name of 1-(3-chloro-4-fluorophenyl)-2,6-dioxo-N-phenyl-1,3-diazinane-5-carboxamide (CID 78450917) is 1-(3-chloro-4-fluorophenyl)-2,6-dioxo-N-phenyl-1,3-diazinane-5-carboxamide.
What is the SMILES notation for 1-(3-chloro-4-fluorophenyl)-2,6-dioxo-N-phenyl-1,3-diazinane-5-carboxamide?
The canonical SMILES for 1-(3-chloro-4-fluorophenyl)-2,6-dioxo-N-phenyl-1,3-diazinane-5-carboxamide is O=C(Nc1ccccc1)C1CNC(=O)N(c2ccc(F)c(Cl)c2)C1=O.
What is the InChIKey of 1-(3-chloro-4-fluorophenyl)-2,6-dioxo-N-phenyl-1,3-diazinane-5-carboxamide?
The InChIKey is SIERNEOSLSADKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13ClFN3O3/c18-13-8-11(6-7-14(13)19)22-16(24)12(9-20-17(22)25)15(23)21-10-4-2-1-3-5-10/h1-8,12H,9H2,(H,20,25)(H,21,23).
What are the key properties of 1-(3-chloro-4-fluorophenyl)-2,6-dioxo-N-phenyl-1,3-diazinane-5-carboxamide?
1-(3-chloro-4-fluorophenyl)-2,6-dioxo-N-phenyl-1,3-diazinane-5-carboxamide has a molecular weight of 361.76 g/mol, XLogP of 2.79, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chloro-4-fluorophenyl)-2,6-dioxo-N-phenyl-1,3-diazinane-5-carboxamide is sourced from PubChem (CID 78450917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).