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

C19H18ClF3N6O2 — CID 3312733

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

5-[5-[[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]methyl]-4,5-dihydro-1,2-oxazol-3-yl]-5-methyl-2-phenyl-1,2,4-triazolidin-3-one (PubChem CID 3312733) has the molecular formula C19H18ClF3N6O2 and a molecular weight of 454.84 g/mol. Its IUPAC name is 5-[5-[[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]methyl]-4,5-dihydro-1,2-oxazol-3-yl]-5-methyl-2-phenyl-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]-5-methyl-2-phenyl-1,2,4-triazolidin-3-one
• PubChem CID: 3312733
• Molecular Formula: C19H18ClF3N6O2
• Molecular Weight: 454.84 g/mol
• Exact Mass: 454.11
• IUPAC Name: 5-[5-[[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]methyl]-4,5-dihydro-1,2-oxazol-3-yl]-5-methyl-2-phenyl-1,2,4-triazolidin-3-one
• SMILES: CC1(C2=NOC(CNc3ncc(C(F)(F)F)cc3Cl)C2)NC(=O)N(c2ccccc2)N1
• InChI: InChI=1S/C19H18ClF3N6O2/c1-18(26-17(30)29(28-18)12-5-3-2-4-6-12)15-8-13(31-27-15)10-25-16-14(20)7-11(9-24-16)19(21,22)23/h2-7,9,13,28H,8,10H2,1H3,(H,24,25)(H,26,30)
• InChIKey: NJLXIYHCNXUEGU-UHFFFAOYSA-N
• XLogP: 3.76
• TPSA: 90.88 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	454.84
LogP ≤ 5	3.76
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]-5-methyl-2-phenyl-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]-5-methyl-2-phenyl-1,2,4-triazolidin-3-one (CID 3312733) is 5-[5-[[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]methyl]-4,5-dihydro-1,2-oxazol-3-yl]-5-methyl-2-phenyl-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]-5-methyl-2-phenyl-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]-5-methyl-2-phenyl-1,2,4-triazolidin-3-one is CC1(C2=NOC(CNc3ncc(C(F)(F)F)cc3Cl)C2)NC(=O)N(c2ccccc2)N1.

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

The InChIKey is NJLXIYHCNXUEGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18ClF3N6O2/c1-18(26-17(30)29(28-18)12-5-3-2-4-6-12)15-8-13(31-27-15)10-25-16-14(20)7-11(9-24-16)19(21,22)23/h2-7,9,13,28H,8,10H2,1H3,(H,24,25)(H,26,30).

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

5-[5-[[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]methyl]-4,5-dihydro-1,2-oxazol-3-yl]-5-methyl-2-phenyl-1,2,4-triazolidin-3-one has a molecular weight of 454.84 g/mol, XLogP of 3.76, 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]-5-methyl-2-phenyl-1,2,4-triazolidin-3-one is sourced from PubChem (CID 3312733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).