N-[[2-chloro-5-[2-(trifluoromethyl)pyrimidin-5-yl]phenyl]methyl]formamide;1-(4-fluorophenyl)sulfinyl-2-methylpyrrolidine

C24H23ClF4N4O2S — CID 144826363

About N-[[2-chloro-5-[2-(trifluoromethyl)pyrimidin-5-yl]phenyl]methyl]formamide;1-(4-fluorophenyl)sulfinyl-2-methylpyrrolidine

N-[[2-chloro-5-[2-(trifluoromethyl)pyrimidin-5-yl]phenyl]methyl]formamide;1-(4-fluorophenyl)sulfinyl-2-methylpyrrolidine (PubChem CID 144826363) has the molecular formula C24H23ClF4N4O2S and a molecular weight of 542.99 g/mol. Its IUPAC name is N-[[2-chloro-5-[2-(trifluoromethyl)pyrimidin-5-yl]phenyl]methyl]formamide;1-(4-fluorophenyl)sulfinyl-2-methylpyrrolidine.

Molecular Properties

• Compound Name: N-[[2-chloro-5-[2-(trifluoromethyl)pyrimidin-5-yl]phenyl]methyl]formamide;1-(4-fluorophenyl)sulfinyl-2-methylpyrrolidine
• PubChem CID: 144826363
• Molecular Formula: C24H23ClF4N4O2S
• Molecular Weight: 542.99 g/mol
• Exact Mass: 542.12
• IUPAC Name: N-[[2-chloro-5-[2-(trifluoromethyl)pyrimidin-5-yl]phenyl]methyl]formamide;1-(4-fluorophenyl)sulfinyl-2-methylpyrrolidine
• SMILES: CC1CCCN1S(=O)c1ccc(F)cc1.O=CNCc1cc(-c2cnc(C(F)(F)F)nc2)ccc1Cl
• InChI: InChI=1S/C13H9ClF3N3O.C11H14FNOS/c14-11-2-1-8(3-9(11)4-18-7-21)10-5-19-12(20-6-10)13(15,16)17;1-9-3-2-8-13(9)15(14)11-6-4-10(12)5-7-11/h1-3,5-7H,4H2,(H,18,21);4-7,9H,2-3,8H2,1H3
• InChIKey: BQIQWLVWFQFMIB-UHFFFAOYSA-N
• XLogP: 5.39
• TPSA: 75.19 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	542.99
LogP ≤ 5	5.39
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[[2-chloro-5-[2-(trifluoromethyl)pyrimidin-5-yl]phenyl]methyl]formamide;1-(4-fluorophenyl)sulfinyl-2-methylpyrrolidine?

The IUPAC name of N-[[2-chloro-5-[2-(trifluoromethyl)pyrimidin-5-yl]phenyl]methyl]formamide;1-(4-fluorophenyl)sulfinyl-2-methylpyrrolidine (CID 144826363) is N-[[2-chloro-5-[2-(trifluoromethyl)pyrimidin-5-yl]phenyl]methyl]formamide;1-(4-fluorophenyl)sulfinyl-2-methylpyrrolidine.

What is the SMILES notation for N-[[2-chloro-5-[2-(trifluoromethyl)pyrimidin-5-yl]phenyl]methyl]formamide;1-(4-fluorophenyl)sulfinyl-2-methylpyrrolidine?

The canonical SMILES for N-[[2-chloro-5-[2-(trifluoromethyl)pyrimidin-5-yl]phenyl]methyl]formamide;1-(4-fluorophenyl)sulfinyl-2-methylpyrrolidine is CC1CCCN1S(=O)c1ccc(F)cc1.O=CNCc1cc(-c2cnc(C(F)(F)F)nc2)ccc1Cl.

What is the InChIKey of N-[[2-chloro-5-[2-(trifluoromethyl)pyrimidin-5-yl]phenyl]methyl]formamide;1-(4-fluorophenyl)sulfinyl-2-methylpyrrolidine?

The InChIKey is BQIQWLVWFQFMIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9ClF3N3O.C11H14FNOS/c14-11-2-1-8(3-9(11)4-18-7-21)10-5-19-12(20-6-10)13(15,16)17;1-9-3-2-8-13(9)15(14)11-6-4-10(12)5-7-11/h1-3,5-7H,4H2,(H,18,21);4-7,9H,2-3,8H2,1H3.

What are the key properties of N-[[2-chloro-5-[2-(trifluoromethyl)pyrimidin-5-yl]phenyl]methyl]formamide;1-(4-fluorophenyl)sulfinyl-2-methylpyrrolidine?

N-[[2-chloro-5-[2-(trifluoromethyl)pyrimidin-5-yl]phenyl]methyl]formamide;1-(4-fluorophenyl)sulfinyl-2-methylpyrrolidine has a molecular weight of 542.99 g/mol, XLogP of 5.39, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[2-chloro-5-[2-(trifluoromethyl)pyrimidin-5-yl]phenyl]methyl]formamide;1-(4-fluorophenyl)sulfinyl-2-methylpyrrolidine is sourced from PubChem (CID 144826363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).