N-(4-fluoro-2-methylphenyl)-3-[4-(furan-2-yl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylpropanamide

C19H15F4N3O2S — CID 1164826

About N-(4-fluoro-2-methylphenyl)-3-[4-(furan-2-yl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylpropanamide

N-(4-fluoro-2-methylphenyl)-3-[4-(furan-2-yl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylpropanamide (PubChem CID 1164826) has the molecular formula C19H15F4N3O2S and a molecular weight of 425.41 g/mol. Its IUPAC name is N-(4-fluoro-2-methylphenyl)-3-[4-(furan-2-yl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylpropanamide.

Molecular Properties

• Compound Name: N-(4-fluoro-2-methylphenyl)-3-[4-(furan-2-yl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylpropanamide
• PubChem CID: 1164826
• Molecular Formula: C19H15F4N3O2S
• Molecular Weight: 425.41 g/mol
• Exact Mass: 425.08
• IUPAC Name: N-(4-fluoro-2-methylphenyl)-3-[4-(furan-2-yl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylpropanamide
• SMILES: Cc1cc(F)ccc1NC(=O)CCSc1nc(-c2ccco2)cc(C(F)(F)F)n1
• InChI: InChI=1S/C19H15F4N3O2S/c1-11-9-12(20)4-5-13(11)24-17(27)6-8-29-18-25-14(15-3-2-7-28-15)10-16(26-18)19(21,22)23/h2-5,7,9-10H,6,8H2,1H3,(H,24,27)
• InChIKey: FKISPIWTBRSPPD-UHFFFAOYSA-N
• XLogP: 5.32
• TPSA: 68.02 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	425.41
LogP ≤ 5	5.32
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of N-(4-fluoro-2-methylphenyl)-3-[4-(furan-2-yl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylpropanamide?

The IUPAC name of N-(4-fluoro-2-methylphenyl)-3-[4-(furan-2-yl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylpropanamide (CID 1164826) is N-(4-fluoro-2-methylphenyl)-3-[4-(furan-2-yl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylpropanamide.

What is the SMILES notation for N-(4-fluoro-2-methylphenyl)-3-[4-(furan-2-yl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylpropanamide?

The canonical SMILES for N-(4-fluoro-2-methylphenyl)-3-[4-(furan-2-yl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylpropanamide is Cc1cc(F)ccc1NC(=O)CCSc1nc(-c2ccco2)cc(C(F)(F)F)n1.

What is the InChIKey of N-(4-fluoro-2-methylphenyl)-3-[4-(furan-2-yl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylpropanamide?

The InChIKey is FKISPIWTBRSPPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15F4N3O2S/c1-11-9-12(20)4-5-13(11)24-17(27)6-8-29-18-25-14(15-3-2-7-28-15)10-16(26-18)19(21,22)23/h2-5,7,9-10H,6,8H2,1H3,(H,24,27).

What are the key properties of N-(4-fluoro-2-methylphenyl)-3-[4-(furan-2-yl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylpropanamide?

N-(4-fluoro-2-methylphenyl)-3-[4-(furan-2-yl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylpropanamide has a molecular weight of 425.41 g/mol, XLogP of 5.32, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-(4-fluoro-2-methylphenyl)-3-[4-(furan-2-yl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylpropanamide is sourced from PubChem (CID 1164826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).