N-[(1S)-1-[3-fluoro-4-(trifluoromethoxy)phenyl]-2-methoxyethyl]-2-(furan-3-yl)-6-oxo-1H-pyrimidine-4-carboxamide

C19H15F4N3O5 — CID 137045826

About N-[(1S)-1-[3-fluoro-4-(trifluoromethoxy)phenyl]-2-methoxyethyl]-2-(furan-3-yl)-6-oxo-1H-pyrimidine-4-carboxamide

N-[(1S)-1-[3-fluoro-4-(trifluoromethoxy)phenyl]-2-methoxyethyl]-2-(furan-3-yl)-6-oxo-1H-pyrimidine-4-carboxamide (PubChem CID 137045826) has the molecular formula C19H15F4N3O5 and a molecular weight of 441.34 g/mol. Its IUPAC name is N-[(1S)-1-[3-fluoro-4-(trifluoromethoxy)phenyl]-2-methoxyethyl]-2-(furan-3-yl)-6-oxo-1H-pyrimidine-4-carboxamide.

Molecular Properties

• Compound Name: N-[(1S)-1-[3-fluoro-4-(trifluoromethoxy)phenyl]-2-methoxyethyl]-2-(furan-3-yl)-6-oxo-1H-pyrimidine-4-carboxamide
• PubChem CID: 137045826
• Molecular Formula: C19H15F4N3O5
• Molecular Weight: 441.34 g/mol
• Exact Mass: 441.09
• IUPAC Name: N-[(1S)-1-[3-fluoro-4-(trifluoromethoxy)phenyl]-2-methoxyethyl]-2-(furan-3-yl)-6-oxo-1H-pyrimidine-4-carboxamide
• SMILES: COC[C@@H](NC(=O)c1cc(=O)[nH]c(-c2ccoc2)n1)c1ccc(OC(F)(F)F)c(F)c1
• InChI: InChI=1S/C19H15F4N3O5/c1-29-9-14(10-2-3-15(12(20)6-10)31-19(21,22)23)25-18(28)13-7-16(27)26-17(24-13)11-4-5-30-8-11/h2-8,14H,9H2,1H3,(H,25,28)(H,24,26,27)/t14-/m1/s1
• InChIKey: YKKPLMIYNGGXDX-CQSZACIVSA-N
• XLogP: 3.19
• TPSA: 106.45 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	441.34
LogP ≤ 5	3.19
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-[3-fluoro-4-(trifluoromethoxy)phenyl]-2-methoxyethyl]-2-(furan-3-yl)-6-oxo-1H-pyrimidine-4-carboxamide?

The IUPAC name of N-[(1S)-1-[3-fluoro-4-(trifluoromethoxy)phenyl]-2-methoxyethyl]-2-(furan-3-yl)-6-oxo-1H-pyrimidine-4-carboxamide (CID 137045826) is N-[(1S)-1-[3-fluoro-4-(trifluoromethoxy)phenyl]-2-methoxyethyl]-2-(furan-3-yl)-6-oxo-1H-pyrimidine-4-carboxamide.

What is the SMILES notation for N-[(1S)-1-[3-fluoro-4-(trifluoromethoxy)phenyl]-2-methoxyethyl]-2-(furan-3-yl)-6-oxo-1H-pyrimidine-4-carboxamide?

The canonical SMILES for N-[(1S)-1-[3-fluoro-4-(trifluoromethoxy)phenyl]-2-methoxyethyl]-2-(furan-3-yl)-6-oxo-1H-pyrimidine-4-carboxamide is COC[C@@H](NC(=O)c1cc(=O)[nH]c(-c2ccoc2)n1)c1ccc(OC(F)(F)F)c(F)c1.

What is the InChIKey of N-[(1S)-1-[3-fluoro-4-(trifluoromethoxy)phenyl]-2-methoxyethyl]-2-(furan-3-yl)-6-oxo-1H-pyrimidine-4-carboxamide?

The InChIKey is YKKPLMIYNGGXDX-CQSZACIVSA-N. The full InChI is InChI=1S/C19H15F4N3O5/c1-29-9-14(10-2-3-15(12(20)6-10)31-19(21,22)23)25-18(28)13-7-16(27)26-17(24-13)11-4-5-30-8-11/h2-8,14H,9H2,1H3,(H,25,28)(H,24,26,27)/t14-/m1/s1.

What are the key properties of N-[(1S)-1-[3-fluoro-4-(trifluoromethoxy)phenyl]-2-methoxyethyl]-2-(furan-3-yl)-6-oxo-1H-pyrimidine-4-carboxamide?

N-[(1S)-1-[3-fluoro-4-(trifluoromethoxy)phenyl]-2-methoxyethyl]-2-(furan-3-yl)-6-oxo-1H-pyrimidine-4-carboxamide has a molecular weight of 441.34 g/mol, XLogP of 3.19, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(1S)-1-[3-fluoro-4-(trifluoromethoxy)phenyl]-2-methoxyethyl]-2-(furan-3-yl)-6-oxo-1H-pyrimidine-4-carboxamide is sourced from PubChem (CID 137045826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).