2-[1-[(5S)-5-[[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]methyl]-4,5-dihydro-1,2-oxazol-3-yl]ethylidene]propanedinitrile

C15H11ClF3N5O — CID 1483815

About 2-[1-[(5S)-5-[[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]methyl]-4,5-dihydro-1,2-oxazol-3-yl]ethylidene]propanedinitrile

2-[1-[(5S)-5-[[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]methyl]-4,5-dihydro-1,2-oxazol-3-yl]ethylidene]propanedinitrile (PubChem CID 1483815) has the molecular formula C15H11ClF3N5O and a molecular weight of 369.73 g/mol. Its IUPAC name is 2-[1-[(5S)-5-[[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]methyl]-4,5-dihydro-1,2-oxazol-3-yl]ethylidene]propanedinitrile.

Molecular Properties

• Compound Name: 2-[1-[(5S)-5-[[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]methyl]-4,5-dihydro-1,2-oxazol-3-yl]ethylidene]propanedinitrile
• PubChem CID: 1483815
• Molecular Formula: C15H11ClF3N5O
• Molecular Weight: 369.73 g/mol
• Exact Mass: 369.06
• IUPAC Name: 2-[1-[(5S)-5-[[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]methyl]-4,5-dihydro-1,2-oxazol-3-yl]ethylidene]propanedinitrile
• SMILES: CC(C1=NO[C@H](CNc2ncc(C(F)(F)F)cc2Cl)C1)=C(C#N)C#N
• InChI: InChI=1S/C15H11ClF3N5O/c1-8(9(4-20)5-21)13-3-11(25-24-13)7-23-14-12(16)2-10(6-22-14)15(17,18)19/h2,6,11H,3,7H2,1H3,(H,22,23)/t11-/m0/s1
• InChIKey: VOIJGOHXOUSZLD-NSHDSACASA-N
• XLogP: 3.67
• TPSA: 94.09 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 25
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	369.73
LogP ≤ 5	3.67
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 2-[1-[(5S)-5-[[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]methyl]-4,5-dihydro-1,2-oxazol-3-yl]ethylidene]propanedinitrile (CID 1483815) is 2-[1-[(5S)-5-[[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]methyl]-4,5-dihydro-1,2-oxazol-3-yl]ethylidene]propanedinitrile.

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

The canonical SMILES for 2-[1-[(5S)-5-[[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]methyl]-4,5-dihydro-1,2-oxazol-3-yl]ethylidene]propanedinitrile is CC(C1=NO[C@H](CNc2ncc(C(F)(F)F)cc2Cl)C1)=C(C#N)C#N.

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

The InChIKey is VOIJGOHXOUSZLD-NSHDSACASA-N. The full InChI is InChI=1S/C15H11ClF3N5O/c1-8(9(4-20)5-21)13-3-11(25-24-13)7-23-14-12(16)2-10(6-22-14)15(17,18)19/h2,6,11H,3,7H2,1H3,(H,22,23)/t11-/m0/s1.

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

2-[1-[(5S)-5-[[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]methyl]-4,5-dihydro-1,2-oxazol-3-yl]ethylidene]propanedinitrile has a molecular weight of 369.73 g/mol, XLogP of 3.67, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[1-[(5S)-5-[[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]methyl]-4,5-dihydro-1,2-oxazol-3-yl]ethylidene]propanedinitrile is sourced from PubChem (CID 1483815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).