N-[(1R)-1-[3-fluoro-4-(trifluoromethyl)phenyl]propyl]-6-oxo-2-pyrimidin-2-yl-1H-pyrimidine-4-carboxamide

C19H15F4N5O2 — CID 136982704

About N-[(1R)-1-[3-fluoro-4-(trifluoromethyl)phenyl]propyl]-6-oxo-2-pyrimidin-2-yl-1H-pyrimidine-4-carboxamide

N-[(1R)-1-[3-fluoro-4-(trifluoromethyl)phenyl]propyl]-6-oxo-2-pyrimidin-2-yl-1H-pyrimidine-4-carboxamide (PubChem CID 136982704) has the molecular formula C19H15F4N5O2 and a molecular weight of 421.35 g/mol. Its IUPAC name is N-[(1R)-1-[3-fluoro-4-(trifluoromethyl)phenyl]propyl]-6-oxo-2-pyrimidin-2-yl-1H-pyrimidine-4-carboxamide.

Molecular Properties

• Compound Name: N-[(1R)-1-[3-fluoro-4-(trifluoromethyl)phenyl]propyl]-6-oxo-2-pyrimidin-2-yl-1H-pyrimidine-4-carboxamide
• PubChem CID: 136982704
• Molecular Formula: C19H15F4N5O2
• Molecular Weight: 421.35 g/mol
• Exact Mass: 421.12
• IUPAC Name: N-[(1R)-1-[3-fluoro-4-(trifluoromethyl)phenyl]propyl]-6-oxo-2-pyrimidin-2-yl-1H-pyrimidine-4-carboxamide
• SMILES: CC[C@@H](NC(=O)c1cc(=O)[nH]c(-c2ncccn2)n1)c1ccc(C(F)(F)F)c(F)c1
• InChI: InChI=1S/C19H15F4N5O2/c1-2-13(10-4-5-11(12(20)8-10)19(21,22)23)27-18(30)14-9-15(29)28-17(26-14)16-24-6-3-7-25-16/h3-9,13H,2H2,1H3,(H,27,30)(H,26,28,29)/t13-/m1/s1
• InChIKey: GPHXITATZRPQTH-CYBMUJFWSA-N
• XLogP: 3.27
• TPSA: 100.63 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	421.35
LogP ≤ 5	3.27
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of N-[(1R)-1-[3-fluoro-4-(trifluoromethyl)phenyl]propyl]-6-oxo-2-pyrimidin-2-yl-1H-pyrimidine-4-carboxamide?

The IUPAC name of N-[(1R)-1-[3-fluoro-4-(trifluoromethyl)phenyl]propyl]-6-oxo-2-pyrimidin-2-yl-1H-pyrimidine-4-carboxamide (CID 136982704) is N-[(1R)-1-[3-fluoro-4-(trifluoromethyl)phenyl]propyl]-6-oxo-2-pyrimidin-2-yl-1H-pyrimidine-4-carboxamide.

What is the SMILES notation for N-[(1R)-1-[3-fluoro-4-(trifluoromethyl)phenyl]propyl]-6-oxo-2-pyrimidin-2-yl-1H-pyrimidine-4-carboxamide?

The canonical SMILES for N-[(1R)-1-[3-fluoro-4-(trifluoromethyl)phenyl]propyl]-6-oxo-2-pyrimidin-2-yl-1H-pyrimidine-4-carboxamide is CC[C@@H](NC(=O)c1cc(=O)[nH]c(-c2ncccn2)n1)c1ccc(C(F)(F)F)c(F)c1.

What is the InChIKey of N-[(1R)-1-[3-fluoro-4-(trifluoromethyl)phenyl]propyl]-6-oxo-2-pyrimidin-2-yl-1H-pyrimidine-4-carboxamide?

The InChIKey is GPHXITATZRPQTH-CYBMUJFWSA-N. The full InChI is InChI=1S/C19H15F4N5O2/c1-2-13(10-4-5-11(12(20)8-10)19(21,22)23)27-18(30)14-9-15(29)28-17(26-14)16-24-6-3-7-25-16/h3-9,13H,2H2,1H3,(H,27,30)(H,26,28,29)/t13-/m1/s1.

What are the key properties of N-[(1R)-1-[3-fluoro-4-(trifluoromethyl)phenyl]propyl]-6-oxo-2-pyrimidin-2-yl-1H-pyrimidine-4-carboxamide?

N-[(1R)-1-[3-fluoro-4-(trifluoromethyl)phenyl]propyl]-6-oxo-2-pyrimidin-2-yl-1H-pyrimidine-4-carboxamide has a molecular weight of 421.35 g/mol, XLogP of 3.27, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(1R)-1-[3-fluoro-4-(trifluoromethyl)phenyl]propyl]-6-oxo-2-pyrimidin-2-yl-1H-pyrimidine-4-carboxamide is sourced from PubChem (CID 136982704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).