3-[(2,4-difluorophenyl)methyl]-4-oxo-N-(3,4,5-trifluorophenyl)-1,3-diazinane-1-carboxamide

C18H14F5N3O2 — CID 155294870

IUPAC3-[(2,4-difluorophenyl)methyl]-4-oxo-N-(3,4,5-trifluorophenyl)-1,3-diazinane-1-carboxamide
SMILESO=C1CCN(C(=O)Nc2cc(F)c(F)c(F)c2)CN1Cc1ccc(F)cc1F
InChIInChI=1S/C18H14F5N3O2/c19-11-2-1-10(13(20)5-11)8-26-9-25(4-3-16(26)27)18(28)24-12-6-14(21)17(23)15(22)7-12/h1-2,5-7H,3-4,8-9H2,(H,24,28)
InChIKeyXIGXGQPRZZJRDR-UHFFFAOYSA-N
MW399.32 g/mol
LogP3.61
Rot. Bonds3

About 3-[(2,4-difluorophenyl)methyl]-4-oxo-N-(3,4,5-trifluorophenyl)-1,3-diazinane-1-carboxamide

3-[(2,4-difluorophenyl)methyl]-4-oxo-N-(3,4,5-trifluorophenyl)-1,3-diazinane-1-carboxamide (PubChem CID 155294870) has the molecular formula C18H14F5N3O2 and a molecular weight of 399.32 g/mol. Its IUPAC name is 3-[(2,4-difluorophenyl)methyl]-4-oxo-N-(3,4,5-trifluorophenyl)-1,3-diazinane-1-carboxamide.

Molecular Properties

Compound Name3-[(2,4-difluorophenyl)methyl]-4-oxo-N-(3,4,5-trifluorophenyl)-1,3-diazinane-1-carboxamide
PubChem CID155294870
Molecular FormulaC18H14F5N3O2
Molecular Weight399.32 g/mol
Exact Mass399.10
IUPAC Name3-[(2,4-difluorophenyl)methyl]-4-oxo-N-(3,4,5-trifluorophenyl)-1,3-diazinane-1-carboxamide
SMILESO=C1CCN(C(=O)Nc2cc(F)c(F)c(F)c2)CN1Cc1ccc(F)cc1F
InChIInChI=1S/C18H14F5N3O2/c19-11-2-1-10(13(20)5-11)8-26-9-25(4-3-16(26)27)18(28)24-12-6-14(21)17(23)15(22)7-12/h1-2,5-7H,3-4,8-9H2,(H,24,28)
InChIKeyXIGXGQPRZZJRDR-UHFFFAOYSA-N
XLogP3.61
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.32
LogP ≤ 53.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[(2,4-difluorophenyl)methyl]-4-oxo-N-(3,4,5-trifluorophenyl)-1,3-diazinane-1-carboxamide?
The IUPAC name of 3-[(2,4-difluorophenyl)methyl]-4-oxo-N-(3,4,5-trifluorophenyl)-1,3-diazinane-1-carboxamide (CID 155294870) is 3-[(2,4-difluorophenyl)methyl]-4-oxo-N-(3,4,5-trifluorophenyl)-1,3-diazinane-1-carboxamide.
What is the SMILES notation for 3-[(2,4-difluorophenyl)methyl]-4-oxo-N-(3,4,5-trifluorophenyl)-1,3-diazinane-1-carboxamide?
The canonical SMILES for 3-[(2,4-difluorophenyl)methyl]-4-oxo-N-(3,4,5-trifluorophenyl)-1,3-diazinane-1-carboxamide is O=C1CCN(C(=O)Nc2cc(F)c(F)c(F)c2)CN1Cc1ccc(F)cc1F.
What is the InChIKey of 3-[(2,4-difluorophenyl)methyl]-4-oxo-N-(3,4,5-trifluorophenyl)-1,3-diazinane-1-carboxamide?
The InChIKey is XIGXGQPRZZJRDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14F5N3O2/c19-11-2-1-10(13(20)5-11)8-26-9-25(4-3-16(26)27)18(28)24-12-6-14(21)17(23)15(22)7-12/h1-2,5-7H,3-4,8-9H2,(H,24,28).
What are the key properties of 3-[(2,4-difluorophenyl)methyl]-4-oxo-N-(3,4,5-trifluorophenyl)-1,3-diazinane-1-carboxamide?
3-[(2,4-difluorophenyl)methyl]-4-oxo-N-(3,4,5-trifluorophenyl)-1,3-diazinane-1-carboxamide has a molecular weight of 399.32 g/mol, XLogP of 3.61, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2,4-difluorophenyl)methyl]-4-oxo-N-(3,4,5-trifluorophenyl)-1,3-diazinane-1-carboxamide is sourced from PubChem (CID 155294870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).