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

C25H29F4N3O4 — CID 139268387

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

N-[(1R)-1-[3-fluoro-4-(trifluoromethoxy)phenyl]-2,2-dimethylpropyl]-2-[(4-methoxyphenyl)methyl]-6-oxo-1,3-diazinane-4-carboxamide (PubChem CID 139268387) has the molecular formula C25H29F4N3O4 and a molecular weight of 511.52 g/mol. Its IUPAC name is N-[(1R)-1-[3-fluoro-4-(trifluoromethoxy)phenyl]-2,2-dimethylpropyl]-2-[(4-methoxyphenyl)methyl]-6-oxo-1,3-diazinane-4-carboxamide.

Molecular Properties

• Compound Name: N-[(1R)-1-[3-fluoro-4-(trifluoromethoxy)phenyl]-2,2-dimethylpropyl]-2-[(4-methoxyphenyl)methyl]-6-oxo-1,3-diazinane-4-carboxamide
• PubChem CID: 139268387
• Molecular Formula: C25H29F4N3O4
• Molecular Weight: 511.52 g/mol
• Exact Mass: 511.21
• IUPAC Name: N-[(1R)-1-[3-fluoro-4-(trifluoromethoxy)phenyl]-2,2-dimethylpropyl]-2-[(4-methoxyphenyl)methyl]-6-oxo-1,3-diazinane-4-carboxamide
• SMILES: COc1ccc(CC2NC(=O)CC(C(=O)N[C@@H](c3ccc(OC(F)(F)F)c(F)c3)C(C)(C)C)N2)cc1
• InChI: InChI=1S/C25H29F4N3O4/c1-24(2,3)22(15-7-10-19(17(26)12-15)36-25(27,28)29)32-23(34)18-13-21(33)31-20(30-18)11-14-5-8-16(35-4)9-6-14/h5-10,12,18,20,22,30H,11,13H2,1-4H3,(H,31,33)(H,32,34)/t18?,20?,22-/m0/s1
• InChIKey: ICPXCZJDWAOZJM-ZNIKRAEXSA-N
• XLogP: 3.98
• TPSA: 88.69 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	511.52
LogP ≤ 5	3.98
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of N-[(1R)-1-[3-fluoro-4-(trifluoromethoxy)phenyl]-2,2-dimethylpropyl]-2-[(4-methoxyphenyl)methyl]-6-oxo-1,3-diazinane-4-carboxamide?

The IUPAC name of N-[(1R)-1-[3-fluoro-4-(trifluoromethoxy)phenyl]-2,2-dimethylpropyl]-2-[(4-methoxyphenyl)methyl]-6-oxo-1,3-diazinane-4-carboxamide (CID 139268387) is N-[(1R)-1-[3-fluoro-4-(trifluoromethoxy)phenyl]-2,2-dimethylpropyl]-2-[(4-methoxyphenyl)methyl]-6-oxo-1,3-diazinane-4-carboxamide.

What is the SMILES notation for N-[(1R)-1-[3-fluoro-4-(trifluoromethoxy)phenyl]-2,2-dimethylpropyl]-2-[(4-methoxyphenyl)methyl]-6-oxo-1,3-diazinane-4-carboxamide?

The canonical SMILES for N-[(1R)-1-[3-fluoro-4-(trifluoromethoxy)phenyl]-2,2-dimethylpropyl]-2-[(4-methoxyphenyl)methyl]-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)cc1.

What is the InChIKey of N-[(1R)-1-[3-fluoro-4-(trifluoromethoxy)phenyl]-2,2-dimethylpropyl]-2-[(4-methoxyphenyl)methyl]-6-oxo-1,3-diazinane-4-carboxamide?

The InChIKey is ICPXCZJDWAOZJM-ZNIKRAEXSA-N. The full InChI is InChI=1S/C25H29F4N3O4/c1-24(2,3)22(15-7-10-19(17(26)12-15)36-25(27,28)29)32-23(34)18-13-21(33)31-20(30-18)11-14-5-8-16(35-4)9-6-14/h5-10,12,18,20,22,30H,11,13H2,1-4H3,(H,31,33)(H,32,34)/t18?,20?,22-/m0/s1.

What are the key properties of N-[(1R)-1-[3-fluoro-4-(trifluoromethoxy)phenyl]-2,2-dimethylpropyl]-2-[(4-methoxyphenyl)methyl]-6-oxo-1,3-diazinane-4-carboxamide?

N-[(1R)-1-[3-fluoro-4-(trifluoromethoxy)phenyl]-2,2-dimethylpropyl]-2-[(4-methoxyphenyl)methyl]-6-oxo-1,3-diazinane-4-carboxamide has a molecular weight of 511.52 g/mol, XLogP of 3.98, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(1R)-1-[3-fluoro-4-(trifluoromethoxy)phenyl]-2,2-dimethylpropyl]-2-[(4-methoxyphenyl)methyl]-6-oxo-1,3-diazinane-4-carboxamide is sourced from PubChem (CID 139268387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).