N-[4-[(1-hydroxy-4-methylpentan-2-yl)amino]-6-[2-(3,4,5-trifluorophenyl)propyl]-1,3,5-triazin-2-yl]methanesulfonamide

C19H26F3N5O3S — CID 174242845

About N-[4-[(1-hydroxy-4-methylpentan-2-yl)amino]-6-[2-(3,4,5-trifluorophenyl)propyl]-1,3,5-triazin-2-yl]methanesulfonamide

N-[4-[(1-hydroxy-4-methylpentan-2-yl)amino]-6-[2-(3,4,5-trifluorophenyl)propyl]-1,3,5-triazin-2-yl]methanesulfonamide (PubChem CID 174242845) has the molecular formula C19H26F3N5O3S and a molecular weight of 461.51 g/mol. Its IUPAC name is N-[4-[(1-hydroxy-4-methylpentan-2-yl)amino]-6-[2-(3,4,5-trifluorophenyl)propyl]-1,3,5-triazin-2-yl]methanesulfonamide.

Molecular Properties

• Compound Name: N-[4-[(1-hydroxy-4-methylpentan-2-yl)amino]-6-[2-(3,4,5-trifluorophenyl)propyl]-1,3,5-triazin-2-yl]methanesulfonamide
• PubChem CID: 174242845
• Molecular Formula: C19H26F3N5O3S
• Molecular Weight: 461.51 g/mol
• Exact Mass: 461.17
• IUPAC Name: N-[4-[(1-hydroxy-4-methylpentan-2-yl)amino]-6-[2-(3,4,5-trifluorophenyl)propyl]-1,3,5-triazin-2-yl]methanesulfonamide
• SMILES: CC(C)CC(CO)Nc1nc(CC(C)c2cc(F)c(F)c(F)c2)nc(NS(C)(=O)=O)n1
• InChI: InChI=1S/C19H26F3N5O3S/c1-10(2)5-13(9-28)23-18-24-16(25-19(26-18)27-31(4,29)30)6-11(3)12-7-14(20)17(22)15(21)8-12/h7-8,10-11,13,28H,5-6,9H2,1-4H3,(H2,23,24,25,26,27)
• InChIKey: OCQJGHVLUBMXPU-UHFFFAOYSA-N
• XLogP: 2.83
• TPSA: 117.10 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	461.51
LogP ≤ 5	2.83
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[4-[(1-hydroxy-4-methylpentan-2-yl)amino]-6-[2-(3,4,5-trifluorophenyl)propyl]-1,3,5-triazin-2-yl]methanesulfonamide?

The IUPAC name of N-[4-[(1-hydroxy-4-methylpentan-2-yl)amino]-6-[2-(3,4,5-trifluorophenyl)propyl]-1,3,5-triazin-2-yl]methanesulfonamide (CID 174242845) is N-[4-[(1-hydroxy-4-methylpentan-2-yl)amino]-6-[2-(3,4,5-trifluorophenyl)propyl]-1,3,5-triazin-2-yl]methanesulfonamide.

What is the SMILES notation for N-[4-[(1-hydroxy-4-methylpentan-2-yl)amino]-6-[2-(3,4,5-trifluorophenyl)propyl]-1,3,5-triazin-2-yl]methanesulfonamide?

The canonical SMILES for N-[4-[(1-hydroxy-4-methylpentan-2-yl)amino]-6-[2-(3,4,5-trifluorophenyl)propyl]-1,3,5-triazin-2-yl]methanesulfonamide is CC(C)CC(CO)Nc1nc(CC(C)c2cc(F)c(F)c(F)c2)nc(NS(C)(=O)=O)n1.

What is the InChIKey of N-[4-[(1-hydroxy-4-methylpentan-2-yl)amino]-6-[2-(3,4,5-trifluorophenyl)propyl]-1,3,5-triazin-2-yl]methanesulfonamide?

The InChIKey is OCQJGHVLUBMXPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26F3N5O3S/c1-10(2)5-13(9-28)23-18-24-16(25-19(26-18)27-31(4,29)30)6-11(3)12-7-14(20)17(22)15(21)8-12/h7-8,10-11,13,28H,5-6,9H2,1-4H3,(H2,23,24,25,26,27).

What are the key properties of N-[4-[(1-hydroxy-4-methylpentan-2-yl)amino]-6-[2-(3,4,5-trifluorophenyl)propyl]-1,3,5-triazin-2-yl]methanesulfonamide?

N-[4-[(1-hydroxy-4-methylpentan-2-yl)amino]-6-[2-(3,4,5-trifluorophenyl)propyl]-1,3,5-triazin-2-yl]methanesulfonamide has a molecular weight of 461.51 g/mol, XLogP of 2.83, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[(1-hydroxy-4-methylpentan-2-yl)amino]-6-[2-(3,4,5-trifluorophenyl)propyl]-1,3,5-triazin-2-yl]methanesulfonamide is sourced from PubChem (CID 174242845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).