3,3,3-trifluoro-N-[(4-methoxy-6-pyrrolidin-1-yl-1,3,5-triazin-2-yl)methyl]propane-1-sulfonamide

C12H18F3N5O3S — CID 122253361

About 3,3,3-trifluoro-N-[(4-methoxy-6-pyrrolidin-1-yl-1,3,5-triazin-2-yl)methyl]propane-1-sulfonamide

3,3,3-trifluoro-N-[(4-methoxy-6-pyrrolidin-1-yl-1,3,5-triazin-2-yl)methyl]propane-1-sulfonamide (PubChem CID 122253361) has the molecular formula C12H18F3N5O3S and a molecular weight of 369.37 g/mol. Its IUPAC name is 3,3,3-trifluoro-N-[(4-methoxy-6-pyrrolidin-1-yl-1,3,5-triazin-2-yl)methyl]propane-1-sulfonamide.

Molecular Properties

• Compound Name: 3,3,3-trifluoro-N-[(4-methoxy-6-pyrrolidin-1-yl-1,3,5-triazin-2-yl)methyl]propane-1-sulfonamide
• PubChem CID: 122253361
• Molecular Formula: C12H18F3N5O3S
• Molecular Weight: 369.37 g/mol
• Exact Mass: 369.11
• IUPAC Name: 3,3,3-trifluoro-N-[(4-methoxy-6-pyrrolidin-1-yl-1,3,5-triazin-2-yl)methyl]propane-1-sulfonamide
• SMILES: COc1nc(CNS(=O)(=O)CCC(F)(F)F)nc(N2CCCC2)n1
• InChI: InChI=1S/C12H18F3N5O3S/c1-23-11-18-9(17-10(19-11)20-5-2-3-6-20)8-16-24(21,22)7-4-12(13,14)15/h16H,2-8H2,1H3
• InChIKey: YHSQPDQJJXTAPD-UHFFFAOYSA-N
• XLogP: 0.85
• TPSA: 97.31 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 24
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	369.37
LogP ≤ 5	0.85
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 3,3,3-trifluoro-N-[(4-methoxy-6-pyrrolidin-1-yl-1,3,5-triazin-2-yl)methyl]propane-1-sulfonamide?

The IUPAC name of 3,3,3-trifluoro-N-[(4-methoxy-6-pyrrolidin-1-yl-1,3,5-triazin-2-yl)methyl]propane-1-sulfonamide (CID 122253361) is 3,3,3-trifluoro-N-[(4-methoxy-6-pyrrolidin-1-yl-1,3,5-triazin-2-yl)methyl]propane-1-sulfonamide.

What is the SMILES notation for 3,3,3-trifluoro-N-[(4-methoxy-6-pyrrolidin-1-yl-1,3,5-triazin-2-yl)methyl]propane-1-sulfonamide?

The canonical SMILES for 3,3,3-trifluoro-N-[(4-methoxy-6-pyrrolidin-1-yl-1,3,5-triazin-2-yl)methyl]propane-1-sulfonamide is COc1nc(CNS(=O)(=O)CCC(F)(F)F)nc(N2CCCC2)n1.

What is the InChIKey of 3,3,3-trifluoro-N-[(4-methoxy-6-pyrrolidin-1-yl-1,3,5-triazin-2-yl)methyl]propane-1-sulfonamide?

The InChIKey is YHSQPDQJJXTAPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18F3N5O3S/c1-23-11-18-9(17-10(19-11)20-5-2-3-6-20)8-16-24(21,22)7-4-12(13,14)15/h16H,2-8H2,1H3.

What are the key properties of 3,3,3-trifluoro-N-[(4-methoxy-6-pyrrolidin-1-yl-1,3,5-triazin-2-yl)methyl]propane-1-sulfonamide?

3,3,3-trifluoro-N-[(4-methoxy-6-pyrrolidin-1-yl-1,3,5-triazin-2-yl)methyl]propane-1-sulfonamide has a molecular weight of 369.37 g/mol, XLogP of 0.85, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3,3,3-trifluoro-N-[(4-methoxy-6-pyrrolidin-1-yl-1,3,5-triazin-2-yl)methyl]propane-1-sulfonamide is sourced from PubChem (CID 122253361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).