N-[(1R)-2,2-dimethyl-1-[4-(trifluoromethyl)phenyl]propyl]-2-[2-(4-methoxyphenyl)propan-2-yl]-6-oxo-1,3-diazinane-4-carboxamide

C27H34F3N3O3 — CID 139268379

About N-[(1R)-2,2-dimethyl-1-[4-(trifluoromethyl)phenyl]propyl]-2-[2-(4-methoxyphenyl)propan-2-yl]-6-oxo-1,3-diazinane-4-carboxamide

N-[(1R)-2,2-dimethyl-1-[4-(trifluoromethyl)phenyl]propyl]-2-[2-(4-methoxyphenyl)propan-2-yl]-6-oxo-1,3-diazinane-4-carboxamide (PubChem CID 139268379) has the molecular formula C27H34F3N3O3 and a molecular weight of 505.58 g/mol. Its IUPAC name is N-[(1R)-2,2-dimethyl-1-[4-(trifluoromethyl)phenyl]propyl]-2-[2-(4-methoxyphenyl)propan-2-yl]-6-oxo-1,3-diazinane-4-carboxamide.

Molecular Properties

• Compound Name: N-[(1R)-2,2-dimethyl-1-[4-(trifluoromethyl)phenyl]propyl]-2-[2-(4-methoxyphenyl)propan-2-yl]-6-oxo-1,3-diazinane-4-carboxamide
• PubChem CID: 139268379
• Molecular Formula: C27H34F3N3O3
• Molecular Weight: 505.58 g/mol
• Exact Mass: 505.26
• IUPAC Name: N-[(1R)-2,2-dimethyl-1-[4-(trifluoromethyl)phenyl]propyl]-2-[2-(4-methoxyphenyl)propan-2-yl]-6-oxo-1,3-diazinane-4-carboxamide
• SMILES: COc1ccc(C(C)(C)C2NC(=O)CC(C(=O)N[C@@H](c3ccc(C(F)(F)F)cc3)C(C)(C)C)N2)cc1
• InChI: InChI=1S/C27H34F3N3O3/c1-25(2,3)22(16-7-9-18(10-8-16)27(28,29)30)33-23(35)20-15-21(34)32-24(31-20)26(4,5)17-11-13-19(36-6)14-12-17/h7-14,20,22,24,31H,15H2,1-6H3,(H,32,34)(H,33,35)/t20?,22-,24?/m0/s1
• InChIKey: KSCANZFAEJYDMS-HMXGKDEJSA-N
• XLogP: 4.70
• TPSA: 79.46 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	505.58
LogP ≤ 5	4.70
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of N-[(1R)-2,2-dimethyl-1-[4-(trifluoromethyl)phenyl]propyl]-2-[2-(4-methoxyphenyl)propan-2-yl]-6-oxo-1,3-diazinane-4-carboxamide?

The IUPAC name of N-[(1R)-2,2-dimethyl-1-[4-(trifluoromethyl)phenyl]propyl]-2-[2-(4-methoxyphenyl)propan-2-yl]-6-oxo-1,3-diazinane-4-carboxamide (CID 139268379) is N-[(1R)-2,2-dimethyl-1-[4-(trifluoromethyl)phenyl]propyl]-2-[2-(4-methoxyphenyl)propan-2-yl]-6-oxo-1,3-diazinane-4-carboxamide.

What is the SMILES notation for N-[(1R)-2,2-dimethyl-1-[4-(trifluoromethyl)phenyl]propyl]-2-[2-(4-methoxyphenyl)propan-2-yl]-6-oxo-1,3-diazinane-4-carboxamide?

The canonical SMILES for N-[(1R)-2,2-dimethyl-1-[4-(trifluoromethyl)phenyl]propyl]-2-[2-(4-methoxyphenyl)propan-2-yl]-6-oxo-1,3-diazinane-4-carboxamide is COc1ccc(C(C)(C)C2NC(=O)CC(C(=O)N[C@@H](c3ccc(C(F)(F)F)cc3)C(C)(C)C)N2)cc1.

What is the InChIKey of N-[(1R)-2,2-dimethyl-1-[4-(trifluoromethyl)phenyl]propyl]-2-[2-(4-methoxyphenyl)propan-2-yl]-6-oxo-1,3-diazinane-4-carboxamide?

The InChIKey is KSCANZFAEJYDMS-HMXGKDEJSA-N. The full InChI is InChI=1S/C27H34F3N3O3/c1-25(2,3)22(16-7-9-18(10-8-16)27(28,29)30)33-23(35)20-15-21(34)32-24(31-20)26(4,5)17-11-13-19(36-6)14-12-17/h7-14,20,22,24,31H,15H2,1-6H3,(H,32,34)(H,33,35)/t20?,22-,24?/m0/s1.

What are the key properties of N-[(1R)-2,2-dimethyl-1-[4-(trifluoromethyl)phenyl]propyl]-2-[2-(4-methoxyphenyl)propan-2-yl]-6-oxo-1,3-diazinane-4-carboxamide?

N-[(1R)-2,2-dimethyl-1-[4-(trifluoromethyl)phenyl]propyl]-2-[2-(4-methoxyphenyl)propan-2-yl]-6-oxo-1,3-diazinane-4-carboxamide has a molecular weight of 505.58 g/mol, XLogP of 4.70, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(1R)-2,2-dimethyl-1-[4-(trifluoromethyl)phenyl]propyl]-2-[2-(4-methoxyphenyl)propan-2-yl]-6-oxo-1,3-diazinane-4-carboxamide is sourced from PubChem (CID 139268379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).