3-[4-(1,3-benzodioxol-5-yl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanyl-N-[(1-ethyl-5-methylpyrazol-4-yl)methyl]propanamide

C22H22F3N5O3S — CID 1166270

About 3-[4-(1,3-benzodioxol-5-yl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanyl-N-[(1-ethyl-5-methylpyrazol-4-yl)methyl]propanamide

3-[4-(1,3-benzodioxol-5-yl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanyl-N-[(1-ethyl-5-methylpyrazol-4-yl)methyl]propanamide (PubChem CID 1166270) has the molecular formula C22H22F3N5O3S and a molecular weight of 493.51 g/mol. Its IUPAC name is 3-[4-(1,3-benzodioxol-5-yl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanyl-N-[(1-ethyl-5-methylpyrazol-4-yl)methyl]propanamide.

Molecular Properties

• Compound Name: 3-[4-(1,3-benzodioxol-5-yl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanyl-N-[(1-ethyl-5-methylpyrazol-4-yl)methyl]propanamide
• PubChem CID: 1166270
• Molecular Formula: C22H22F3N5O3S
• Molecular Weight: 493.51 g/mol
• Exact Mass: 493.14
• IUPAC Name: 3-[4-(1,3-benzodioxol-5-yl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanyl-N-[(1-ethyl-5-methylpyrazol-4-yl)methyl]propanamide
• SMILES: CCn1ncc(CNC(=O)CCSc2nc(-c3ccc4c(c3)OCO4)cc(C(F)(F)F)n2)c1C
• InChI: InChI=1S/C22H22F3N5O3S/c1-3-30-13(2)15(11-27-30)10-26-20(31)6-7-34-21-28-16(9-19(29-21)22(23,24)25)14-4-5-17-18(8-14)33-12-32-17/h4-5,8-9,11H,3,6-7,10,12H2,1-2H3,(H,26,31)
• InChIKey: RZFAHTNTEXAXJZ-UHFFFAOYSA-N
• XLogP: 4.21
• TPSA: 91.16 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	493.51
LogP ≤ 5	4.21
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 3-[4-(1,3-benzodioxol-5-yl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanyl-N-[(1-ethyl-5-methylpyrazol-4-yl)methyl]propanamide?

The IUPAC name of 3-[4-(1,3-benzodioxol-5-yl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanyl-N-[(1-ethyl-5-methylpyrazol-4-yl)methyl]propanamide (CID 1166270) is 3-[4-(1,3-benzodioxol-5-yl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanyl-N-[(1-ethyl-5-methylpyrazol-4-yl)methyl]propanamide.

What is the SMILES notation for 3-[4-(1,3-benzodioxol-5-yl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanyl-N-[(1-ethyl-5-methylpyrazol-4-yl)methyl]propanamide?

The canonical SMILES for 3-[4-(1,3-benzodioxol-5-yl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanyl-N-[(1-ethyl-5-methylpyrazol-4-yl)methyl]propanamide is CCn1ncc(CNC(=O)CCSc2nc(-c3ccc4c(c3)OCO4)cc(C(F)(F)F)n2)c1C.

What is the InChIKey of 3-[4-(1,3-benzodioxol-5-yl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanyl-N-[(1-ethyl-5-methylpyrazol-4-yl)methyl]propanamide?

The InChIKey is RZFAHTNTEXAXJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22F3N5O3S/c1-3-30-13(2)15(11-27-30)10-26-20(31)6-7-34-21-28-16(9-19(29-21)22(23,24)25)14-4-5-17-18(8-14)33-12-32-17/h4-5,8-9,11H,3,6-7,10,12H2,1-2H3,(H,26,31).

What are the key properties of 3-[4-(1,3-benzodioxol-5-yl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanyl-N-[(1-ethyl-5-methylpyrazol-4-yl)methyl]propanamide?

3-[4-(1,3-benzodioxol-5-yl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanyl-N-[(1-ethyl-5-methylpyrazol-4-yl)methyl]propanamide has a molecular weight of 493.51 g/mol, XLogP of 4.21, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-(1,3-benzodioxol-5-yl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanyl-N-[(1-ethyl-5-methylpyrazol-4-yl)methyl]propanamide is sourced from PubChem (CID 1166270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).