N-[4-cyclobutyl-1-methyl-5-[3-(trifluoromethoxy)phenyl]pyrazol-3-yl]-2-[(1R)-2,2,3,3-tetrafluorocyclobutyl]acetamide

C21H20F7N3O2 — CID 176762814

About N-[4-cyclobutyl-1-methyl-5-[3-(trifluoromethoxy)phenyl]pyrazol-3-yl]-2-[(1R)-2,2,3,3-tetrafluorocyclobutyl]acetamide

N-[4-cyclobutyl-1-methyl-5-[3-(trifluoromethoxy)phenyl]pyrazol-3-yl]-2-[(1R)-2,2,3,3-tetrafluorocyclobutyl]acetamide (PubChem CID 176762814) has the molecular formula C21H20F7N3O2 and a molecular weight of 479.40 g/mol. Its IUPAC name is N-[4-cyclobutyl-1-methyl-5-[3-(trifluoromethoxy)phenyl]pyrazol-3-yl]-2-[(1R)-2,2,3,3-tetrafluorocyclobutyl]acetamide.

Molecular Properties

• Compound Name: N-[4-cyclobutyl-1-methyl-5-[3-(trifluoromethoxy)phenyl]pyrazol-3-yl]-2-[(1R)-2,2,3,3-tetrafluorocyclobutyl]acetamide
• PubChem CID: 176762814
• Molecular Formula: C21H20F7N3O2
• Molecular Weight: 479.40 g/mol
• Exact Mass: 479.14
• IUPAC Name: N-[4-cyclobutyl-1-methyl-5-[3-(trifluoromethoxy)phenyl]pyrazol-3-yl]-2-[(1R)-2,2,3,3-tetrafluorocyclobutyl]acetamide
• SMILES: Cn1nc(NC(=O)C[C@@H]2CC(F)(F)C2(F)F)c(C2CCC2)c1-c1cccc(OC(F)(F)F)c1
• InChI: InChI=1S/C21H20F7N3O2/c1-31-17(12-6-3-7-14(8-12)33-21(26,27)28)16(11-4-2-5-11)18(30-31)29-15(32)9-13-10-19(22,23)20(13,24)25/h3,6-8,11,13H,2,4-5,9-10H2,1H3,(H,29,30,32)/t13-/m1/s1
• InChIKey: GXZURVDLVWHVFV-CYBMUJFWSA-N
• XLogP: 5.87
• TPSA: 56.15 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	479.40
LogP ≤ 5	5.87
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[4-cyclobutyl-1-methyl-5-[3-(trifluoromethoxy)phenyl]pyrazol-3-yl]-2-[(1R)-2,2,3,3-tetrafluorocyclobutyl]acetamide?

The IUPAC name of N-[4-cyclobutyl-1-methyl-5-[3-(trifluoromethoxy)phenyl]pyrazol-3-yl]-2-[(1R)-2,2,3,3-tetrafluorocyclobutyl]acetamide (CID 176762814) is N-[4-cyclobutyl-1-methyl-5-[3-(trifluoromethoxy)phenyl]pyrazol-3-yl]-2-[(1R)-2,2,3,3-tetrafluorocyclobutyl]acetamide.

What is the SMILES notation for N-[4-cyclobutyl-1-methyl-5-[3-(trifluoromethoxy)phenyl]pyrazol-3-yl]-2-[(1R)-2,2,3,3-tetrafluorocyclobutyl]acetamide?

The canonical SMILES for N-[4-cyclobutyl-1-methyl-5-[3-(trifluoromethoxy)phenyl]pyrazol-3-yl]-2-[(1R)-2,2,3,3-tetrafluorocyclobutyl]acetamide is Cn1nc(NC(=O)C[C@@H]2CC(F)(F)C2(F)F)c(C2CCC2)c1-c1cccc(OC(F)(F)F)c1.

What is the InChIKey of N-[4-cyclobutyl-1-methyl-5-[3-(trifluoromethoxy)phenyl]pyrazol-3-yl]-2-[(1R)-2,2,3,3-tetrafluorocyclobutyl]acetamide?

The InChIKey is GXZURVDLVWHVFV-CYBMUJFWSA-N. The full InChI is InChI=1S/C21H20F7N3O2/c1-31-17(12-6-3-7-14(8-12)33-21(26,27)28)16(11-4-2-5-11)18(30-31)29-15(32)9-13-10-19(22,23)20(13,24)25/h3,6-8,11,13H,2,4-5,9-10H2,1H3,(H,29,30,32)/t13-/m1/s1.

What are the key properties of N-[4-cyclobutyl-1-methyl-5-[3-(trifluoromethoxy)phenyl]pyrazol-3-yl]-2-[(1R)-2,2,3,3-tetrafluorocyclobutyl]acetamide?

N-[4-cyclobutyl-1-methyl-5-[3-(trifluoromethoxy)phenyl]pyrazol-3-yl]-2-[(1R)-2,2,3,3-tetrafluorocyclobutyl]acetamide has a molecular weight of 479.40 g/mol, XLogP of 5.87, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-cyclobutyl-1-methyl-5-[3-(trifluoromethoxy)phenyl]pyrazol-3-yl]-2-[(1R)-2,2,3,3-tetrafluorocyclobutyl]acetamide is sourced from PubChem (CID 176762814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).