N-[5-tert-butyl-3-[[(2R)-oxolan-2-yl]methyl]-1,3-thiazol-2-ylidene]-2-[[(3S)-1-methylpyrrolidin-3-yl]methoxy]-5-(trifluoromethyl)benzamide

C26H34F3N3O3S — CID 68554393

About N-[5-tert-butyl-3-[[(2R)-oxolan-2-yl]methyl]-1,3-thiazol-2-ylidene]-2-[[(3S)-1-methylpyrrolidin-3-yl]methoxy]-5-(trifluoromethyl)benzamide

N-[5-tert-butyl-3-[[(2R)-oxolan-2-yl]methyl]-1,3-thiazol-2-ylidene]-2-[[(3S)-1-methylpyrrolidin-3-yl]methoxy]-5-(trifluoromethyl)benzamide (PubChem CID 68554393) has the molecular formula C26H34F3N3O3S and a molecular weight of 525.64 g/mol. Its IUPAC name is N-[5-tert-butyl-3-[[(2R)-oxolan-2-yl]methyl]-1,3-thiazol-2-ylidene]-2-[[(3S)-1-methylpyrrolidin-3-yl]methoxy]-5-(trifluoromethyl)benzamide.

Molecular Properties

• Compound Name: N-[5-tert-butyl-3-[[(2R)-oxolan-2-yl]methyl]-1,3-thiazol-2-ylidene]-2-[[(3S)-1-methylpyrrolidin-3-yl]methoxy]-5-(trifluoromethyl)benzamide
• PubChem CID: 68554393
• Molecular Formula: C26H34F3N3O3S
• Molecular Weight: 525.64 g/mol
• Exact Mass: 525.23
• IUPAC Name: N-[5-tert-butyl-3-[[(2R)-oxolan-2-yl]methyl]-1,3-thiazol-2-ylidene]-2-[[(3S)-1-methylpyrrolidin-3-yl]methoxy]-5-(trifluoromethyl)benzamide
• SMILES: CN1CC[C@H](COc2ccc(C(F)(F)F)cc2C(=O)/N=c2/sc(C(C)(C)C)cn2C[C@H]2CCCO2)C1
• InChI: InChI=1S/C26H34F3N3O3S/c1-25(2,3)22-15-32(14-19-6-5-11-34-19)24(36-22)30-23(33)20-12-18(26(27,28)29)7-8-21(20)35-16-17-9-10-31(4)13-17/h7-8,12,15,17,19H,5-6,9-11,13-14,16H2,1-4H3/b30-24+/t17-,19+/m0/s1
• InChIKey: BYVKTKUNYXDYDU-UXQNBZLHSA-N
• XLogP: 5.12
• TPSA: 56.06 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	525.64
LogP ≤ 5	5.12
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of N-[5-tert-butyl-3-[[(2R)-oxolan-2-yl]methyl]-1,3-thiazol-2-ylidene]-2-[[(3S)-1-methylpyrrolidin-3-yl]methoxy]-5-(trifluoromethyl)benzamide (CID 68554393) is N-[5-tert-butyl-3-[[(2R)-oxolan-2-yl]methyl]-1,3-thiazol-2-ylidene]-2-[[(3S)-1-methylpyrrolidin-3-yl]methoxy]-5-(trifluoromethyl)benzamide.

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

The canonical SMILES for N-[5-tert-butyl-3-[[(2R)-oxolan-2-yl]methyl]-1,3-thiazol-2-ylidene]-2-[[(3S)-1-methylpyrrolidin-3-yl]methoxy]-5-(trifluoromethyl)benzamide is CN1CC[C@H](COc2ccc(C(F)(F)F)cc2C(=O)/N=c2/sc(C(C)(C)C)cn2C[C@H]2CCCO2)C1.

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

The InChIKey is BYVKTKUNYXDYDU-UXQNBZLHSA-N. The full InChI is InChI=1S/C26H34F3N3O3S/c1-25(2,3)22-15-32(14-19-6-5-11-34-19)24(36-22)30-23(33)20-12-18(26(27,28)29)7-8-21(20)35-16-17-9-10-31(4)13-17/h7-8,12,15,17,19H,5-6,9-11,13-14,16H2,1-4H3/b30-24+/t17-,19+/m0/s1.

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

N-[5-tert-butyl-3-[[(2R)-oxolan-2-yl]methyl]-1,3-thiazol-2-ylidene]-2-[[(3S)-1-methylpyrrolidin-3-yl]methoxy]-5-(trifluoromethyl)benzamide has a molecular weight of 525.64 g/mol, XLogP of 5.12, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-tert-butyl-3-[[(2R)-oxolan-2-yl]methyl]-1,3-thiazol-2-ylidene]-2-[[(3S)-1-methylpyrrolidin-3-yl]methoxy]-5-(trifluoromethyl)benzamide is sourced from PubChem (CID 68554393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).