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

C25H28F5N3O3 — CID 139268431

IUPAC2-[(3-fluoro-4-methoxyphenyl)methyl]-N-[(1R)-1-[3-fluoro-4-(trifluoromethyl)phenyl]-2,2-dimethylpropyl]-6-oxo-1,3-diazinane-4-carboxamide
SMILESCOc1ccc(CC2NC(=O)CC(C(=O)N[C@@H](c3ccc(C(F)(F)F)c(F)c3)C(C)(C)C)N2)cc1F
InChIInChI=1S/C25H28F5N3O3/c1-24(2,3)22(14-6-7-15(16(26)11-14)25(28,29)30)33-23(35)18-12-21(34)32-20(31-18)10-13-5-8-19(36-4)17(27)9-13/h5-9,11,18,20,22,31H,10,12H2,1-4H3,(H,32,34)(H,33,35)/t18?,20?,22-/m0/s1
InChIKeyNQAIFACZMCFVSC-ZNIKRAEXSA-N
MW513.51 g/mol
LogP4.24
Rot. Bonds6

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

2-[(3-fluoro-4-methoxyphenyl)methyl]-N-[(1R)-1-[3-fluoro-4-(trifluoromethyl)phenyl]-2,2-dimethylpropyl]-6-oxo-1,3-diazinane-4-carboxamide (PubChem CID 139268431) has the molecular formula C25H28F5N3O3 and a molecular weight of 513.51 g/mol. Its IUPAC name is 2-[(3-fluoro-4-methoxyphenyl)methyl]-N-[(1R)-1-[3-fluoro-4-(trifluoromethyl)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-(trifluoromethyl)phenyl]-2,2-dimethylpropyl]-6-oxo-1,3-diazinane-4-carboxamide
PubChem CID139268431
Molecular FormulaC25H28F5N3O3
Molecular Weight513.51 g/mol
Exact Mass513.21
IUPAC Name2-[(3-fluoro-4-methoxyphenyl)methyl]-N-[(1R)-1-[3-fluoro-4-(trifluoromethyl)phenyl]-2,2-dimethylpropyl]-6-oxo-1,3-diazinane-4-carboxamide
SMILESCOc1ccc(CC2NC(=O)CC(C(=O)N[C@@H](c3ccc(C(F)(F)F)c(F)c3)C(C)(C)C)N2)cc1F
InChIInChI=1S/C25H28F5N3O3/c1-24(2,3)22(14-6-7-15(16(26)11-14)25(28,29)30)33-23(35)18-12-21(34)32-20(31-18)10-13-5-8-19(36-4)17(27)9-13/h5-9,11,18,20,22,31H,10,12H2,1-4H3,(H,32,34)(H,33,35)/t18?,20?,22-/m0/s1
InChIKeyNQAIFACZMCFVSC-ZNIKRAEXSA-N
XLogP4.24
TPSA79.46 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500513.51
LogP ≤ 54.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-N-(cyanomethyl)-4-methyl-2-{[(1S)-2,2,2-trifluoro-1-[4-(4-methoxyphenyl)phenyl]ethyl]amino}pentanamide
CID 23648302
1-Methylcyclopropanamine Oxalate
CID 139267934
2-Methyl-2-(1H-pyrazol-1-yl)propanimidamide acetate
CID 139267935
US9815796, Example 455
CID 139268378
US9815796, Example 457
CID 139268380
US9815796, Example 463
CID 139268386
US9815796, Example 464
CID 139268387
US9815796, Example 465
CID 139268388
US9815796, Example 466
CID 139268389
US9815796, Example 467
CID 139268390
US9815796, Example 469
CID 139268392
US9815796, Example 473
CID 139268396

Frequently Asked Questions

What is the IUPAC name of 2-[(3-fluoro-4-methoxyphenyl)methyl]-N-[(1R)-1-[3-fluoro-4-(trifluoromethyl)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-(trifluoromethyl)phenyl]-2,2-dimethylpropyl]-6-oxo-1,3-diazinane-4-carboxamide (CID 139268431) is 2-[(3-fluoro-4-methoxyphenyl)methyl]-N-[(1R)-1-[3-fluoro-4-(trifluoromethyl)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-(trifluoromethyl)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-(trifluoromethyl)phenyl]-2,2-dimethylpropyl]-6-oxo-1,3-diazinane-4-carboxamide is COc1ccc(CC2NC(=O)CC(C(=O)N[C@@H](c3ccc(C(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-(trifluoromethyl)phenyl]-2,2-dimethylpropyl]-6-oxo-1,3-diazinane-4-carboxamide?
The InChIKey is NQAIFACZMCFVSC-ZNIKRAEXSA-N. The full InChI is InChI=1S/C25H28F5N3O3/c1-24(2,3)22(14-6-7-15(16(26)11-14)25(28,29)30)33-23(35)18-12-21(34)32-20(31-18)10-13-5-8-19(36-4)17(27)9-13/h5-9,11,18,20,22,31H,10,12H2,1-4H3,(H,32,34)(H,33,35)/t18?,20?,22-/m0/s1.
What are the key properties of 2-[(3-fluoro-4-methoxyphenyl)methyl]-N-[(1R)-1-[3-fluoro-4-(trifluoromethyl)phenyl]-2,2-dimethylpropyl]-6-oxo-1,3-diazinane-4-carboxamide?
2-[(3-fluoro-4-methoxyphenyl)methyl]-N-[(1R)-1-[3-fluoro-4-(trifluoromethyl)phenyl]-2,2-dimethylpropyl]-6-oxo-1,3-diazinane-4-carboxamide has a molecular weight of 513.51 g/mol, XLogP of 4.24, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-fluoro-4-methoxyphenyl)methyl]-N-[(1R)-1-[3-fluoro-4-(trifluoromethyl)phenyl]-2,2-dimethylpropyl]-6-oxo-1,3-diazinane-4-carboxamide is sourced from PubChem (CID 139268431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).