(2S)-4-(4-methylpyrazol-1-yl)-6-oxo-2-[4-(4,4,4-trifluorobutoxy)phenyl]-2-(trifluoromethyl)-1,3-dihydropyridine-5-carbonitrile

C21H18F6N4O2 — CID 118362595

About (2S)-4-(4-methylpyrazol-1-yl)-6-oxo-2-[4-(4,4,4-trifluorobutoxy)phenyl]-2-(trifluoromethyl)-1,3-dihydropyridine-5-carbonitrile

(2S)-4-(4-methylpyrazol-1-yl)-6-oxo-2-[4-(4,4,4-trifluorobutoxy)phenyl]-2-(trifluoromethyl)-1,3-dihydropyridine-5-carbonitrile (PubChem CID 118362595) has the molecular formula C21H18F6N4O2 and a molecular weight of 472.39 g/mol. Its IUPAC name is (2S)-4-(4-methylpyrazol-1-yl)-6-oxo-2-[4-(4,4,4-trifluorobutoxy)phenyl]-2-(trifluoromethyl)-1,3-dihydropyridine-5-carbonitrile.

Molecular Properties

• Compound Name: (2S)-4-(4-methylpyrazol-1-yl)-6-oxo-2-[4-(4,4,4-trifluorobutoxy)phenyl]-2-(trifluoromethyl)-1,3-dihydropyridine-5-carbonitrile
• PubChem CID: 118362595
• Molecular Formula: C21H18F6N4O2
• Molecular Weight: 472.39 g/mol
• Exact Mass: 472.13
• IUPAC Name: (2S)-4-(4-methylpyrazol-1-yl)-6-oxo-2-[4-(4,4,4-trifluorobutoxy)phenyl]-2-(trifluoromethyl)-1,3-dihydropyridine-5-carbonitrile
• SMILES: Cc1cnn(C2=C(C#N)C(=O)N[C@@](c3ccc(OCCCC(F)(F)F)cc3)(C(F)(F)F)C2)c1
• InChI: InChI=1S/C21H18F6N4O2/c1-13-11-29-31(12-13)17-9-19(21(25,26)27,30-18(32)16(17)10-28)14-3-5-15(6-4-14)33-8-2-7-20(22,23)24/h3-6,11-12H,2,7-9H2,1H3,(H,30,32)/t19-/m0/s1
• InChIKey: YGWOBSFUSFXHPU-IBGZPJMESA-N
• XLogP: 4.63
• TPSA: 79.94 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	472.39
LogP ≤ 5	4.63
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S)-4-(4-methylpyrazol-1-yl)-6-oxo-2-[4-(4,4,4-trifluorobutoxy)phenyl]-2-(trifluoromethyl)-1,3-dihydropyridine-5-carbonitrile?

The IUPAC name of (2S)-4-(4-methylpyrazol-1-yl)-6-oxo-2-[4-(4,4,4-trifluorobutoxy)phenyl]-2-(trifluoromethyl)-1,3-dihydropyridine-5-carbonitrile (CID 118362595) is (2S)-4-(4-methylpyrazol-1-yl)-6-oxo-2-[4-(4,4,4-trifluorobutoxy)phenyl]-2-(trifluoromethyl)-1,3-dihydropyridine-5-carbonitrile.

What is the SMILES notation for (2S)-4-(4-methylpyrazol-1-yl)-6-oxo-2-[4-(4,4,4-trifluorobutoxy)phenyl]-2-(trifluoromethyl)-1,3-dihydropyridine-5-carbonitrile?

The canonical SMILES for (2S)-4-(4-methylpyrazol-1-yl)-6-oxo-2-[4-(4,4,4-trifluorobutoxy)phenyl]-2-(trifluoromethyl)-1,3-dihydropyridine-5-carbonitrile is Cc1cnn(C2=C(C#N)C(=O)N[C@@](c3ccc(OCCCC(F)(F)F)cc3)(C(F)(F)F)C2)c1.

What is the InChIKey of (2S)-4-(4-methylpyrazol-1-yl)-6-oxo-2-[4-(4,4,4-trifluorobutoxy)phenyl]-2-(trifluoromethyl)-1,3-dihydropyridine-5-carbonitrile?

The InChIKey is YGWOBSFUSFXHPU-IBGZPJMESA-N. The full InChI is InChI=1S/C21H18F6N4O2/c1-13-11-29-31(12-13)17-9-19(21(25,26)27,30-18(32)16(17)10-28)14-3-5-15(6-4-14)33-8-2-7-20(22,23)24/h3-6,11-12H,2,7-9H2,1H3,(H,30,32)/t19-/m0/s1.

What are the key properties of (2S)-4-(4-methylpyrazol-1-yl)-6-oxo-2-[4-(4,4,4-trifluorobutoxy)phenyl]-2-(trifluoromethyl)-1,3-dihydropyridine-5-carbonitrile?

(2S)-4-(4-methylpyrazol-1-yl)-6-oxo-2-[4-(4,4,4-trifluorobutoxy)phenyl]-2-(trifluoromethyl)-1,3-dihydropyridine-5-carbonitrile has a molecular weight of 472.39 g/mol, XLogP of 4.63, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-4-(4-methylpyrazol-1-yl)-6-oxo-2-[4-(4,4,4-trifluorobutoxy)phenyl]-2-(trifluoromethyl)-1,3-dihydropyridine-5-carbonitrile is sourced from PubChem (CID 118362595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).