2-[(3-fluoro-4-methoxyphenyl)methyl]-6-oxo-N-[(1R)-1-[4-(pentafluoro-λ6-sulfanyl)phenyl]propyl]-1,3-diazinane-4-carboxamide

C22H25F6N3O3S — CID 139268449

About 2-[(3-fluoro-4-methoxyphenyl)methyl]-6-oxo-N-[(1R)-1-[4-(pentafluoro-λ6-sulfanyl)phenyl]propyl]-1,3-diazinane-4-carboxamide

2-[(3-fluoro-4-methoxyphenyl)methyl]-6-oxo-N-[(1R)-1-[4-(pentafluoro-λ6-sulfanyl)phenyl]propyl]-1,3-diazinane-4-carboxamide (PubChem CID 139268449) has the molecular formula C22H25F6N3O3S and a molecular weight of 525.52 g/mol. Its IUPAC name is 2-[(3-fluoro-4-methoxyphenyl)methyl]-6-oxo-N-[(1R)-1-[4-(pentafluoro-λ6-sulfanyl)phenyl]propyl]-1,3-diazinane-4-carboxamide.

Molecular Properties

• Compound Name: 2-[(3-fluoro-4-methoxyphenyl)methyl]-6-oxo-N-[(1R)-1-[4-(pentafluoro-λ6-sulfanyl)phenyl]propyl]-1,3-diazinane-4-carboxamide
• PubChem CID: 139268449
• Molecular Formula: C22H25F6N3O3S
• Molecular Weight: 525.52 g/mol
• Exact Mass: 525.15
• IUPAC Name: 2-[(3-fluoro-4-methoxyphenyl)methyl]-6-oxo-N-[(1R)-1-[4-(pentafluoro-λ6-sulfanyl)phenyl]propyl]-1,3-diazinane-4-carboxamide
• SMILES: CC[C@@H](NC(=O)C1CC(=O)NC(Cc2ccc(OC)c(F)c2)N1)c1ccc(S(F)(F)(F)(F)F)cc1
• InChI: InChI=1S/C22H25F6N3O3S/c1-3-17(14-5-7-15(8-6-14)35(24,25,26,27)28)30-22(33)18-12-21(32)31-20(29-18)11-13-4-9-19(34-2)16(23)10-13/h4-10,17-18,20,29H,3,11-12H2,1-2H3,(H,30,33)(H,31,32)/t17-,18?,20?/m1/s1
• InChIKey: SQRNCQJDKPYDDM-PGYGNJIDSA-N
• XLogP: 5.11
• TPSA: 79.46 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	525.52
LogP ≤ 5	5.11
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 2-[(3-fluoro-4-methoxyphenyl)methyl]-6-oxo-N-[(1R)-1-[4-(pentafluoro-λ6-sulfanyl)phenyl]propyl]-1,3-diazinane-4-carboxamide?

The IUPAC name of 2-[(3-fluoro-4-methoxyphenyl)methyl]-6-oxo-N-[(1R)-1-[4-(pentafluoro-λ6-sulfanyl)phenyl]propyl]-1,3-diazinane-4-carboxamide (CID 139268449) is 2-[(3-fluoro-4-methoxyphenyl)methyl]-6-oxo-N-[(1R)-1-[4-(pentafluoro-λ6-sulfanyl)phenyl]propyl]-1,3-diazinane-4-carboxamide.

What is the SMILES notation for 2-[(3-fluoro-4-methoxyphenyl)methyl]-6-oxo-N-[(1R)-1-[4-(pentafluoro-λ6-sulfanyl)phenyl]propyl]-1,3-diazinane-4-carboxamide?

The canonical SMILES for 2-[(3-fluoro-4-methoxyphenyl)methyl]-6-oxo-N-[(1R)-1-[4-(pentafluoro-λ6-sulfanyl)phenyl]propyl]-1,3-diazinane-4-carboxamide is CC[C@@H](NC(=O)C1CC(=O)NC(Cc2ccc(OC)c(F)c2)N1)c1ccc(S(F)(F)(F)(F)F)cc1.

What is the InChIKey of 2-[(3-fluoro-4-methoxyphenyl)methyl]-6-oxo-N-[(1R)-1-[4-(pentafluoro-λ6-sulfanyl)phenyl]propyl]-1,3-diazinane-4-carboxamide?

The InChIKey is SQRNCQJDKPYDDM-PGYGNJIDSA-N. The full InChI is InChI=1S/C22H25F6N3O3S/c1-3-17(14-5-7-15(8-6-14)35(24,25,26,27)28)30-22(33)18-12-21(32)31-20(29-18)11-13-4-9-19(34-2)16(23)10-13/h4-10,17-18,20,29H,3,11-12H2,1-2H3,(H,30,33)(H,31,32)/t17-,18?,20?/m1/s1.

What are the key properties of 2-[(3-fluoro-4-methoxyphenyl)methyl]-6-oxo-N-[(1R)-1-[4-(pentafluoro-λ6-sulfanyl)phenyl]propyl]-1,3-diazinane-4-carboxamide?

2-[(3-fluoro-4-methoxyphenyl)methyl]-6-oxo-N-[(1R)-1-[4-(pentafluoro-λ6-sulfanyl)phenyl]propyl]-1,3-diazinane-4-carboxamide has a molecular weight of 525.52 g/mol, XLogP of 5.11, 8 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]-6-oxo-N-[(1R)-1-[4-(pentafluoro-λ6-sulfanyl)phenyl]propyl]-1,3-diazinane-4-carboxamide is sourced from PubChem (CID 139268449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).