1-(3-chloro-2,4-difluorophenyl)-N-methyl-1-[2-(2,2,2-trifluoroethoxy)-1,3-thiazol-5-yl]methanamine;N-[2-(methylamino)-3-oxopropyl]formamide

C18H20ClF5N4O3S — CID 162520805

About 1-(3-chloro-2,4-difluorophenyl)-N-methyl-1-[2-(2,2,2-trifluoroethoxy)-1,3-thiazol-5-yl]methanamine;N-[2-(methylamino)-3-oxopropyl]formamide

1-(3-chloro-2,4-difluorophenyl)-N-methyl-1-[2-(2,2,2-trifluoroethoxy)-1,3-thiazol-5-yl]methanamine;N-[2-(methylamino)-3-oxopropyl]formamide (PubChem CID 162520805) has the molecular formula C18H20ClF5N4O3S and a molecular weight of 502.89 g/mol. Its IUPAC name is 1-(3-chloro-2,4-difluorophenyl)-N-methyl-1-[2-(2,2,2-trifluoroethoxy)-1,3-thiazol-5-yl]methanamine;N-[2-(methylamino)-3-oxopropyl]formamide.

Molecular Properties

• Compound Name: 1-(3-chloro-2,4-difluorophenyl)-N-methyl-1-[2-(2,2,2-trifluoroethoxy)-1,3-thiazol-5-yl]methanamine;N-[2-(methylamino)-3-oxopropyl]formamide
• PubChem CID: 162520805
• Molecular Formula: C18H20ClF5N4O3S
• Molecular Weight: 502.89 g/mol
• Exact Mass: 502.09
• IUPAC Name: 1-(3-chloro-2,4-difluorophenyl)-N-methyl-1-[2-(2,2,2-trifluoroethoxy)-1,3-thiazol-5-yl]methanamine;N-[2-(methylamino)-3-oxopropyl]formamide
• SMILES: CNC(C=O)CNC=O.CNC(c1cnc(OCC(F)(F)F)s1)c1ccc(F)c(Cl)c1F
• InChI: InChI=1S/C13H10ClF5N2OS.C5H10N2O2/c1-20-11(6-2-3-7(15)9(14)10(6)16)8-4-21-12(23-8)22-5-13(17,18)19;1-6-5(3-8)2-7-4-9/h2-4,11,20H,5H2,1H3;3-6H,2H2,1H3,(H,7,9)
• InChIKey: ZNPFGMPBXWVABN-UHFFFAOYSA-N
• XLogP: 2.84
• TPSA: 92.35 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	502.89
LogP ≤ 5	2.84
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-(3-chloro-2,4-difluorophenyl)-N-methyl-1-[2-(2,2,2-trifluoroethoxy)-1,3-thiazol-5-yl]methanamine;N-[2-(methylamino)-3-oxopropyl]formamide?

The IUPAC name of 1-(3-chloro-2,4-difluorophenyl)-N-methyl-1-[2-(2,2,2-trifluoroethoxy)-1,3-thiazol-5-yl]methanamine;N-[2-(methylamino)-3-oxopropyl]formamide (CID 162520805) is 1-(3-chloro-2,4-difluorophenyl)-N-methyl-1-[2-(2,2,2-trifluoroethoxy)-1,3-thiazol-5-yl]methanamine;N-[2-(methylamino)-3-oxopropyl]formamide.

What is the SMILES notation for 1-(3-chloro-2,4-difluorophenyl)-N-methyl-1-[2-(2,2,2-trifluoroethoxy)-1,3-thiazol-5-yl]methanamine;N-[2-(methylamino)-3-oxopropyl]formamide?

The canonical SMILES for 1-(3-chloro-2,4-difluorophenyl)-N-methyl-1-[2-(2,2,2-trifluoroethoxy)-1,3-thiazol-5-yl]methanamine;N-[2-(methylamino)-3-oxopropyl]formamide is CNC(C=O)CNC=O.CNC(c1cnc(OCC(F)(F)F)s1)c1ccc(F)c(Cl)c1F.

What is the InChIKey of 1-(3-chloro-2,4-difluorophenyl)-N-methyl-1-[2-(2,2,2-trifluoroethoxy)-1,3-thiazol-5-yl]methanamine;N-[2-(methylamino)-3-oxopropyl]formamide?

The InChIKey is ZNPFGMPBXWVABN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10ClF5N2OS.C5H10N2O2/c1-20-11(6-2-3-7(15)9(14)10(6)16)8-4-21-12(23-8)22-5-13(17,18)19;1-6-5(3-8)2-7-4-9/h2-4,11,20H,5H2,1H3;3-6H,2H2,1H3,(H,7,9).

What are the key properties of 1-(3-chloro-2,4-difluorophenyl)-N-methyl-1-[2-(2,2,2-trifluoroethoxy)-1,3-thiazol-5-yl]methanamine;N-[2-(methylamino)-3-oxopropyl]formamide?

1-(3-chloro-2,4-difluorophenyl)-N-methyl-1-[2-(2,2,2-trifluoroethoxy)-1,3-thiazol-5-yl]methanamine;N-[2-(methylamino)-3-oxopropyl]formamide has a molecular weight of 502.89 g/mol, XLogP of 2.84, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(3-chloro-2,4-difluorophenyl)-N-methyl-1-[2-(2,2,2-trifluoroethoxy)-1,3-thiazol-5-yl]methanamine;N-[2-(methylamino)-3-oxopropyl]formamide is sourced from PubChem (CID 162520805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).