(2S)-N-[4-cyano-3-(trifluoromethyl)phenyl]-2-hydroxy-2-[[4-(4-hydroxybut-1-ynyl)pyrazol-1-yl]methyl]but-3-ynamide

C20H15F3N4O3 — CID 156876125

About (2S)-N-[4-cyano-3-(trifluoromethyl)phenyl]-2-hydroxy-2-[[4-(4-hydroxybut-1-ynyl)pyrazol-1-yl]methyl]but-3-ynamide

(2S)-N-[4-cyano-3-(trifluoromethyl)phenyl]-2-hydroxy-2-[[4-(4-hydroxybut-1-ynyl)pyrazol-1-yl]methyl]but-3-ynamide (PubChem CID 156876125) has the molecular formula C20H15F3N4O3 and a molecular weight of 416.36 g/mol. Its IUPAC name is (2S)-N-[4-cyano-3-(trifluoromethyl)phenyl]-2-hydroxy-2-[[4-(4-hydroxybut-1-ynyl)pyrazol-1-yl]methyl]but-3-ynamide.

Molecular Properties

• Compound Name: (2S)-N-[4-cyano-3-(trifluoromethyl)phenyl]-2-hydroxy-2-[[4-(4-hydroxybut-1-ynyl)pyrazol-1-yl]methyl]but-3-ynamide
• PubChem CID: 156876125
• Molecular Formula: C20H15F3N4O3
• Molecular Weight: 416.36 g/mol
• Exact Mass: 416.11
• IUPAC Name: (2S)-N-[4-cyano-3-(trifluoromethyl)phenyl]-2-hydroxy-2-[[4-(4-hydroxybut-1-ynyl)pyrazol-1-yl]methyl]but-3-ynamide
• SMILES: C#C[C@](O)(Cn1cc(C#CCCO)cn1)C(=O)Nc1ccc(C#N)c(C(F)(F)F)c1
• InChI: InChI=1S/C20H15F3N4O3/c1-2-19(30,13-27-12-14(11-25-27)5-3-4-8-28)18(29)26-16-7-6-15(10-24)17(9-16)20(21,22)23/h1,6-7,9,11-12,28,30H,4,8,13H2,(H,26,29)/t19-/m0/s1
• InChIKey: UHTHEXYMFWUDDG-IBGZPJMESA-N
• XLogP: 1.51
• TPSA: 111.17 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	416.36
LogP ≤ 5	1.51
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[4-cyano-3-(trifluoromethyl)phenyl]-2-hydroxy-2-[[4-(4-hydroxybut-1-ynyl)pyrazol-1-yl]methyl]but-3-ynamide?

The IUPAC name of (2S)-N-[4-cyano-3-(trifluoromethyl)phenyl]-2-hydroxy-2-[[4-(4-hydroxybut-1-ynyl)pyrazol-1-yl]methyl]but-3-ynamide (CID 156876125) is (2S)-N-[4-cyano-3-(trifluoromethyl)phenyl]-2-hydroxy-2-[[4-(4-hydroxybut-1-ynyl)pyrazol-1-yl]methyl]but-3-ynamide.

What is the SMILES notation for (2S)-N-[4-cyano-3-(trifluoromethyl)phenyl]-2-hydroxy-2-[[4-(4-hydroxybut-1-ynyl)pyrazol-1-yl]methyl]but-3-ynamide?

The canonical SMILES for (2S)-N-[4-cyano-3-(trifluoromethyl)phenyl]-2-hydroxy-2-[[4-(4-hydroxybut-1-ynyl)pyrazol-1-yl]methyl]but-3-ynamide is C#C[C@](O)(Cn1cc(C#CCCO)cn1)C(=O)Nc1ccc(C#N)c(C(F)(F)F)c1.

What is the InChIKey of (2S)-N-[4-cyano-3-(trifluoromethyl)phenyl]-2-hydroxy-2-[[4-(4-hydroxybut-1-ynyl)pyrazol-1-yl]methyl]but-3-ynamide?

The InChIKey is UHTHEXYMFWUDDG-IBGZPJMESA-N. The full InChI is InChI=1S/C20H15F3N4O3/c1-2-19(30,13-27-12-14(11-25-27)5-3-4-8-28)18(29)26-16-7-6-15(10-24)17(9-16)20(21,22)23/h1,6-7,9,11-12,28,30H,4,8,13H2,(H,26,29)/t19-/m0/s1.

What are the key properties of (2S)-N-[4-cyano-3-(trifluoromethyl)phenyl]-2-hydroxy-2-[[4-(4-hydroxybut-1-ynyl)pyrazol-1-yl]methyl]but-3-ynamide?

(2S)-N-[4-cyano-3-(trifluoromethyl)phenyl]-2-hydroxy-2-[[4-(4-hydroxybut-1-ynyl)pyrazol-1-yl]methyl]but-3-ynamide has a molecular weight of 416.36 g/mol, XLogP of 1.51, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-N-[4-cyano-3-(trifluoromethyl)phenyl]-2-hydroxy-2-[[4-(4-hydroxybut-1-ynyl)pyrazol-1-yl]methyl]but-3-ynamide is sourced from PubChem (CID 156876125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).