N-[(1R)-2,2-dimethyl-1-[4-(pentafluoro-λ6-sulfanyl)phenyl]propyl]-6-oxo-2-phenyl-1H-pyrimidine-4-carboxamide

C22H22F5N3O2S — CID 136983177

About N-[(1R)-2,2-dimethyl-1-[4-(pentafluoro-λ6-sulfanyl)phenyl]propyl]-6-oxo-2-phenyl-1H-pyrimidine-4-carboxamide

N-[(1R)-2,2-dimethyl-1-[4-(pentafluoro-λ6-sulfanyl)phenyl]propyl]-6-oxo-2-phenyl-1H-pyrimidine-4-carboxamide (PubChem CID 136983177) has the molecular formula C22H22F5N3O2S and a molecular weight of 487.49 g/mol. Its IUPAC name is N-[(1R)-2,2-dimethyl-1-[4-(pentafluoro-λ6-sulfanyl)phenyl]propyl]-6-oxo-2-phenyl-1H-pyrimidine-4-carboxamide.

Molecular Properties

• Compound Name: N-[(1R)-2,2-dimethyl-1-[4-(pentafluoro-λ6-sulfanyl)phenyl]propyl]-6-oxo-2-phenyl-1H-pyrimidine-4-carboxamide
• PubChem CID: 136983177
• Molecular Formula: C22H22F5N3O2S
• Molecular Weight: 487.49 g/mol
• Exact Mass: 487.14
• IUPAC Name: N-[(1R)-2,2-dimethyl-1-[4-(pentafluoro-λ6-sulfanyl)phenyl]propyl]-6-oxo-2-phenyl-1H-pyrimidine-4-carboxamide
• SMILES: CC(C)(C)[C@@H](NC(=O)c1cc(=O)[nH]c(-c2ccccc2)n1)c1ccc(S(F)(F)(F)(F)F)cc1
• InChI: InChI=1S/C22H22F5N3O2S/c1-22(2,3)19(14-9-11-16(12-10-14)33(23,24,25,26)27)30-21(32)17-13-18(31)29-20(28-17)15-7-5-4-6-8-15/h4-13,19H,1-3H3,(H,30,32)(H,28,29,31)/t19-/m0/s1
• InChIKey: ZHPFAZZLEAEZIP-IBGZPJMESA-N
• XLogP: 6.61
• TPSA: 74.85 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	487.49
LogP ≤ 5	6.61
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of N-[(1R)-2,2-dimethyl-1-[4-(pentafluoro-λ6-sulfanyl)phenyl]propyl]-6-oxo-2-phenyl-1H-pyrimidine-4-carboxamide?

The IUPAC name of N-[(1R)-2,2-dimethyl-1-[4-(pentafluoro-λ6-sulfanyl)phenyl]propyl]-6-oxo-2-phenyl-1H-pyrimidine-4-carboxamide (CID 136983177) is N-[(1R)-2,2-dimethyl-1-[4-(pentafluoro-λ6-sulfanyl)phenyl]propyl]-6-oxo-2-phenyl-1H-pyrimidine-4-carboxamide.

What is the SMILES notation for N-[(1R)-2,2-dimethyl-1-[4-(pentafluoro-λ6-sulfanyl)phenyl]propyl]-6-oxo-2-phenyl-1H-pyrimidine-4-carboxamide?

The canonical SMILES for N-[(1R)-2,2-dimethyl-1-[4-(pentafluoro-λ6-sulfanyl)phenyl]propyl]-6-oxo-2-phenyl-1H-pyrimidine-4-carboxamide is CC(C)(C)[C@@H](NC(=O)c1cc(=O)[nH]c(-c2ccccc2)n1)c1ccc(S(F)(F)(F)(F)F)cc1.

What is the InChIKey of N-[(1R)-2,2-dimethyl-1-[4-(pentafluoro-λ6-sulfanyl)phenyl]propyl]-6-oxo-2-phenyl-1H-pyrimidine-4-carboxamide?

The InChIKey is ZHPFAZZLEAEZIP-IBGZPJMESA-N. The full InChI is InChI=1S/C22H22F5N3O2S/c1-22(2,3)19(14-9-11-16(12-10-14)33(23,24,25,26)27)30-21(32)17-13-18(31)29-20(28-17)15-7-5-4-6-8-15/h4-13,19H,1-3H3,(H,30,32)(H,28,29,31)/t19-/m0/s1.

What are the key properties of N-[(1R)-2,2-dimethyl-1-[4-(pentafluoro-λ6-sulfanyl)phenyl]propyl]-6-oxo-2-phenyl-1H-pyrimidine-4-carboxamide?

N-[(1R)-2,2-dimethyl-1-[4-(pentafluoro-λ6-sulfanyl)phenyl]propyl]-6-oxo-2-phenyl-1H-pyrimidine-4-carboxamide has a molecular weight of 487.49 g/mol, XLogP of 6.61, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(1R)-2,2-dimethyl-1-[4-(pentafluoro-λ6-sulfanyl)phenyl]propyl]-6-oxo-2-phenyl-1H-pyrimidine-4-carboxamide is sourced from PubChem (CID 136983177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).