5-[5-[[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]methyl]-4,5-dihydro-1,2-oxazol-3-yl]-2-(4-fluorophenyl)-5-methyl-1,2,4-triazolidin-3-one

C19H17ClF4N6O2 — CID 5101810

About 5-[5-[[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]methyl]-4,5-dihydro-1,2-oxazol-3-yl]-2-(4-fluorophenyl)-5-methyl-1,2,4-triazolidin-3-one

5-[5-[[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]methyl]-4,5-dihydro-1,2-oxazol-3-yl]-2-(4-fluorophenyl)-5-methyl-1,2,4-triazolidin-3-one (PubChem CID 5101810) has the molecular formula C19H17ClF4N6O2 and a molecular weight of 472.83 g/mol. Its IUPAC name is 5-[5-[[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]methyl]-4,5-dihydro-1,2-oxazol-3-yl]-2-(4-fluorophenyl)-5-methyl-1,2,4-triazolidin-3-one.

Molecular Properties

• Compound Name: 5-[5-[[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]methyl]-4,5-dihydro-1,2-oxazol-3-yl]-2-(4-fluorophenyl)-5-methyl-1,2,4-triazolidin-3-one
• PubChem CID: 5101810
• Molecular Formula: C19H17ClF4N6O2
• Molecular Weight: 472.83 g/mol
• Exact Mass: 472.10
• IUPAC Name: 5-[5-[[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]methyl]-4,5-dihydro-1,2-oxazol-3-yl]-2-(4-fluorophenyl)-5-methyl-1,2,4-triazolidin-3-one
• SMILES: CC1(C2=NOC(CNc3ncc(C(F)(F)F)cc3Cl)C2)NC(=O)N(c2ccc(F)cc2)N1
• InChI: InChI=1S/C19H17ClF4N6O2/c1-18(27-17(31)30(29-18)12-4-2-11(21)3-5-12)15-7-13(32-28-15)9-26-16-14(20)6-10(8-25-16)19(22,23)24/h2-6,8,13,29H,7,9H2,1H3,(H,25,26)(H,27,31)
• InChIKey: RVIMNZOYRSUELN-UHFFFAOYSA-N
• XLogP: 3.90
• TPSA: 90.88 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	472.83
LogP ≤ 5	3.90
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 5-[5-[[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]methyl]-4,5-dihydro-1,2-oxazol-3-yl]-2-(4-fluorophenyl)-5-methyl-1,2,4-triazolidin-3-one?

The IUPAC name of 5-[5-[[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]methyl]-4,5-dihydro-1,2-oxazol-3-yl]-2-(4-fluorophenyl)-5-methyl-1,2,4-triazolidin-3-one (CID 5101810) is 5-[5-[[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]methyl]-4,5-dihydro-1,2-oxazol-3-yl]-2-(4-fluorophenyl)-5-methyl-1,2,4-triazolidin-3-one.

What is the SMILES notation for 5-[5-[[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]methyl]-4,5-dihydro-1,2-oxazol-3-yl]-2-(4-fluorophenyl)-5-methyl-1,2,4-triazolidin-3-one?

The canonical SMILES for 5-[5-[[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]methyl]-4,5-dihydro-1,2-oxazol-3-yl]-2-(4-fluorophenyl)-5-methyl-1,2,4-triazolidin-3-one is CC1(C2=NOC(CNc3ncc(C(F)(F)F)cc3Cl)C2)NC(=O)N(c2ccc(F)cc2)N1.

What is the InChIKey of 5-[5-[[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]methyl]-4,5-dihydro-1,2-oxazol-3-yl]-2-(4-fluorophenyl)-5-methyl-1,2,4-triazolidin-3-one?

The InChIKey is RVIMNZOYRSUELN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17ClF4N6O2/c1-18(27-17(31)30(29-18)12-4-2-11(21)3-5-12)15-7-13(32-28-15)9-26-16-14(20)6-10(8-25-16)19(22,23)24/h2-6,8,13,29H,7,9H2,1H3,(H,25,26)(H,27,31).

What are the key properties of 5-[5-[[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]methyl]-4,5-dihydro-1,2-oxazol-3-yl]-2-(4-fluorophenyl)-5-methyl-1,2,4-triazolidin-3-one?

5-[5-[[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]methyl]-4,5-dihydro-1,2-oxazol-3-yl]-2-(4-fluorophenyl)-5-methyl-1,2,4-triazolidin-3-one has a molecular weight of 472.83 g/mol, XLogP of 3.90, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[5-[[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]methyl]-4,5-dihydro-1,2-oxazol-3-yl]-2-(4-fluorophenyl)-5-methyl-1,2,4-triazolidin-3-one is sourced from PubChem (CID 5101810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).