2-[(3-fluoro-4-methoxyphenyl)methyl]-N-[(1R)-1-[3-fluoro-4-(trifluoromethoxy)phenyl]-2,2-dimethylpropyl]-6-oxo-1,3-diazinane-4-carboxamide

C25H28F5N3O4 — CID 139268429

IUPAC2-[(3-fluoro-4-methoxyphenyl)methyl]-N-[(1R)-1-[3-fluoro-4-(trifluoromethoxy)phenyl]-2,2-dimethylpropyl]-6-oxo-1,3-diazinane-4-carboxamide
SMILESCOc1ccc(CC2NC(=O)CC(C(=O)N[C@@H](c3ccc(OC(F)(F)F)c(F)c3)C(C)(C)C)N2)cc1F
InChIInChI=1S/C25H28F5N3O4/c1-24(2,3)22(14-6-8-19(16(27)11-14)37-25(28,29)30)33-23(35)17-12-21(34)32-20(31-17)10-13-5-7-18(36-4)15(26)9-13/h5-9,11,17,20,22,31H,10,12H2,1-4H3,(H,32,34)(H,33,35)/t17?,20?,22-/m0/s1
InChIKeyXDLJKHUOAIYVHH-QVHXHXEWSA-N
MW529.51 g/mol
LogP4.12
Rot. Bonds7

About 2-[(3-fluoro-4-methoxyphenyl)methyl]-N-[(1R)-1-[3-fluoro-4-(trifluoromethoxy)phenyl]-2,2-dimethylpropyl]-6-oxo-1,3-diazinane-4-carboxamide

2-[(3-fluoro-4-methoxyphenyl)methyl]-N-[(1R)-1-[3-fluoro-4-(trifluoromethoxy)phenyl]-2,2-dimethylpropyl]-6-oxo-1,3-diazinane-4-carboxamide (PubChem CID 139268429) has the molecular formula C25H28F5N3O4 and a molecular weight of 529.51 g/mol. Its IUPAC name is 2-[(3-fluoro-4-methoxyphenyl)methyl]-N-[(1R)-1-[3-fluoro-4-(trifluoromethoxy)phenyl]-2,2-dimethylpropyl]-6-oxo-1,3-diazinane-4-carboxamide.

Molecular Properties

Compound Name2-[(3-fluoro-4-methoxyphenyl)methyl]-N-[(1R)-1-[3-fluoro-4-(trifluoromethoxy)phenyl]-2,2-dimethylpropyl]-6-oxo-1,3-diazinane-4-carboxamide
PubChem CID139268429
Molecular FormulaC25H28F5N3O4
Molecular Weight529.51 g/mol
Exact Mass529.20
IUPAC Name2-[(3-fluoro-4-methoxyphenyl)methyl]-N-[(1R)-1-[3-fluoro-4-(trifluoromethoxy)phenyl]-2,2-dimethylpropyl]-6-oxo-1,3-diazinane-4-carboxamide
SMILESCOc1ccc(CC2NC(=O)CC(C(=O)N[C@@H](c3ccc(OC(F)(F)F)c(F)c3)C(C)(C)C)N2)cc1F
InChIInChI=1S/C25H28F5N3O4/c1-24(2,3)22(14-6-8-19(16(27)11-14)37-25(28,29)30)33-23(35)17-12-21(34)32-20(31-17)10-13-5-7-18(36-4)15(26)9-13/h5-9,11,17,20,22,31H,10,12H2,1-4H3,(H,32,34)(H,33,35)/t17?,20?,22-/m0/s1
InChIKeyXDLJKHUOAIYVHH-QVHXHXEWSA-N
XLogP4.12
TPSA88.69 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500529.51
LogP ≤ 54.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 2-[(3-fluoro-4-methoxyphenyl)methyl]-N-[(1R)-1-[3-fluoro-4-(trifluoromethoxy)phenyl]-2,2-dimethylpropyl]-6-oxo-1,3-diazinane-4-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[(3-fluoro-4-methoxyphenyl)methyl]-N-[(1R)-1-[3-fluoro-4-(trifluoromethoxy)phenyl]-2,2-dimethylpropyl]-6-oxo-1,3-diazinane-4-carboxamide?
The IUPAC name of 2-[(3-fluoro-4-methoxyphenyl)methyl]-N-[(1R)-1-[3-fluoro-4-(trifluoromethoxy)phenyl]-2,2-dimethylpropyl]-6-oxo-1,3-diazinane-4-carboxamide (CID 139268429) is 2-[(3-fluoro-4-methoxyphenyl)methyl]-N-[(1R)-1-[3-fluoro-4-(trifluoromethoxy)phenyl]-2,2-dimethylpropyl]-6-oxo-1,3-diazinane-4-carboxamide.
What is the SMILES notation for 2-[(3-fluoro-4-methoxyphenyl)methyl]-N-[(1R)-1-[3-fluoro-4-(trifluoromethoxy)phenyl]-2,2-dimethylpropyl]-6-oxo-1,3-diazinane-4-carboxamide?
The canonical SMILES for 2-[(3-fluoro-4-methoxyphenyl)methyl]-N-[(1R)-1-[3-fluoro-4-(trifluoromethoxy)phenyl]-2,2-dimethylpropyl]-6-oxo-1,3-diazinane-4-carboxamide is COc1ccc(CC2NC(=O)CC(C(=O)N[C@@H](c3ccc(OC(F)(F)F)c(F)c3)C(C)(C)C)N2)cc1F.
What is the InChIKey of 2-[(3-fluoro-4-methoxyphenyl)methyl]-N-[(1R)-1-[3-fluoro-4-(trifluoromethoxy)phenyl]-2,2-dimethylpropyl]-6-oxo-1,3-diazinane-4-carboxamide?
The InChIKey is XDLJKHUOAIYVHH-QVHXHXEWSA-N. The full InChI is InChI=1S/C25H28F5N3O4/c1-24(2,3)22(14-6-8-19(16(27)11-14)37-25(28,29)30)33-23(35)17-12-21(34)32-20(31-17)10-13-5-7-18(36-4)15(26)9-13/h5-9,11,17,20,22,31H,10,12H2,1-4H3,(H,32,34)(H,33,35)/t17?,20?,22-/m0/s1.
What are the key properties of 2-[(3-fluoro-4-methoxyphenyl)methyl]-N-[(1R)-1-[3-fluoro-4-(trifluoromethoxy)phenyl]-2,2-dimethylpropyl]-6-oxo-1,3-diazinane-4-carboxamide?
2-[(3-fluoro-4-methoxyphenyl)methyl]-N-[(1R)-1-[3-fluoro-4-(trifluoromethoxy)phenyl]-2,2-dimethylpropyl]-6-oxo-1,3-diazinane-4-carboxamide has a molecular weight of 529.51 g/mol, XLogP of 4.12, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-fluoro-4-methoxyphenyl)methyl]-N-[(1R)-1-[3-fluoro-4-(trifluoromethoxy)phenyl]-2,2-dimethylpropyl]-6-oxo-1,3-diazinane-4-carboxamide is sourced from PubChem (CID 139268429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).