N-[5-tert-butyl-1-methyl-2-[[(2R)-oxolan-2-yl]methyl]pyrazol-3-ylidene]-2-[[(2R)-5-oxopyrrolidin-2-yl]methoxy]-5-(trifluoromethyl)benzamide

C26H33F3N4O4 — CID 66643181

About N-[5-tert-butyl-1-methyl-2-[[(2R)-oxolan-2-yl]methyl]pyrazol-3-ylidene]-2-[[(2R)-5-oxopyrrolidin-2-yl]methoxy]-5-(trifluoromethyl)benzamide

N-[5-tert-butyl-1-methyl-2-[[(2R)-oxolan-2-yl]methyl]pyrazol-3-ylidene]-2-[[(2R)-5-oxopyrrolidin-2-yl]methoxy]-5-(trifluoromethyl)benzamide (PubChem CID 66643181) has the molecular formula C26H33F3N4O4 and a molecular weight of 522.57 g/mol. Its IUPAC name is N-[5-tert-butyl-1-methyl-2-[[(2R)-oxolan-2-yl]methyl]pyrazol-3-ylidene]-2-[[(2R)-5-oxopyrrolidin-2-yl]methoxy]-5-(trifluoromethyl)benzamide.

Molecular Properties

• Compound Name: N-[5-tert-butyl-1-methyl-2-[[(2R)-oxolan-2-yl]methyl]pyrazol-3-ylidene]-2-[[(2R)-5-oxopyrrolidin-2-yl]methoxy]-5-(trifluoromethyl)benzamide
• PubChem CID: 66643181
• Molecular Formula: C26H33F3N4O4
• Molecular Weight: 522.57 g/mol
• Exact Mass: 522.25
• IUPAC Name: N-[5-tert-butyl-1-methyl-2-[[(2R)-oxolan-2-yl]methyl]pyrazol-3-ylidene]-2-[[(2R)-5-oxopyrrolidin-2-yl]methoxy]-5-(trifluoromethyl)benzamide
• SMILES: Cn1c(C(C)(C)C)c/c(=N\C(=O)c2cc(C(F)(F)F)ccc2OC[C@H]2CCC(=O)N2)n1C[C@H]1CCCO1
• InChI: InChI=1S/C26H33F3N4O4/c1-25(2,3)21-13-22(33(32(21)4)14-18-6-5-11-36-18)31-24(35)19-12-16(26(27,28)29)7-9-20(19)37-15-17-8-10-23(34)30-17/h7,9,12-13,17-18H,5-6,8,10-11,14-15H2,1-4H3,(H,30,34)/b31-22+/t17-,18-/m1/s1
• InChIKey: VCXVVLCAGLZCMD-JXLIVCEBSA-N
• XLogP: 3.72
• TPSA: 86.85 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	522.57
LogP ≤ 5	3.72
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-[5-tert-butyl-1-methyl-2-[[(2R)-oxolan-2-yl]methyl]pyrazol-3-ylidene]-2-[[(2R)-5-oxopyrrolidin-2-yl]methoxy]-5-(trifluoromethyl)benzamide?

The IUPAC name of N-[5-tert-butyl-1-methyl-2-[[(2R)-oxolan-2-yl]methyl]pyrazol-3-ylidene]-2-[[(2R)-5-oxopyrrolidin-2-yl]methoxy]-5-(trifluoromethyl)benzamide (CID 66643181) is N-[5-tert-butyl-1-methyl-2-[[(2R)-oxolan-2-yl]methyl]pyrazol-3-ylidene]-2-[[(2R)-5-oxopyrrolidin-2-yl]methoxy]-5-(trifluoromethyl)benzamide.

What is the SMILES notation for N-[5-tert-butyl-1-methyl-2-[[(2R)-oxolan-2-yl]methyl]pyrazol-3-ylidene]-2-[[(2R)-5-oxopyrrolidin-2-yl]methoxy]-5-(trifluoromethyl)benzamide?

The canonical SMILES for N-[5-tert-butyl-1-methyl-2-[[(2R)-oxolan-2-yl]methyl]pyrazol-3-ylidene]-2-[[(2R)-5-oxopyrrolidin-2-yl]methoxy]-5-(trifluoromethyl)benzamide is Cn1c(C(C)(C)C)c/c(=N\C(=O)c2cc(C(F)(F)F)ccc2OC[C@H]2CCC(=O)N2)n1C[C@H]1CCCO1.

What is the InChIKey of N-[5-tert-butyl-1-methyl-2-[[(2R)-oxolan-2-yl]methyl]pyrazol-3-ylidene]-2-[[(2R)-5-oxopyrrolidin-2-yl]methoxy]-5-(trifluoromethyl)benzamide?

The InChIKey is VCXVVLCAGLZCMD-JXLIVCEBSA-N. The full InChI is InChI=1S/C26H33F3N4O4/c1-25(2,3)21-13-22(33(32(21)4)14-18-6-5-11-36-18)31-24(35)19-12-16(26(27,28)29)7-9-20(19)37-15-17-8-10-23(34)30-17/h7,9,12-13,17-18H,5-6,8,10-11,14-15H2,1-4H3,(H,30,34)/b31-22+/t17-,18-/m1/s1.

What are the key properties of N-[5-tert-butyl-1-methyl-2-[[(2R)-oxolan-2-yl]methyl]pyrazol-3-ylidene]-2-[[(2R)-5-oxopyrrolidin-2-yl]methoxy]-5-(trifluoromethyl)benzamide?

N-[5-tert-butyl-1-methyl-2-[[(2R)-oxolan-2-yl]methyl]pyrazol-3-ylidene]-2-[[(2R)-5-oxopyrrolidin-2-yl]methoxy]-5-(trifluoromethyl)benzamide has a molecular weight of 522.57 g/mol, XLogP of 3.72, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-tert-butyl-1-methyl-2-[[(2R)-oxolan-2-yl]methyl]pyrazol-3-ylidene]-2-[[(2R)-5-oxopyrrolidin-2-yl]methoxy]-5-(trifluoromethyl)benzamide is sourced from PubChem (CID 66643181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).