3-[(3-methoxyoxetan-3-yl)methoxy]-5-(5-methyl-1,3-thiazol-2-yl)-N-[1-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]benzamide

C23H23F3N4O4S — CID 175391413

About 3-[(3-methoxyoxetan-3-yl)methoxy]-5-(5-methyl-1,3-thiazol-2-yl)-N-[1-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]benzamide

3-[(3-methoxyoxetan-3-yl)methoxy]-5-(5-methyl-1,3-thiazol-2-yl)-N-[1-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]benzamide (PubChem CID 175391413) has the molecular formula C23H23F3N4O4S and a molecular weight of 508.52 g/mol. Its IUPAC name is 3-[(3-methoxyoxetan-3-yl)methoxy]-5-(5-methyl-1,3-thiazol-2-yl)-N-[1-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]benzamide.

Molecular Properties

• Compound Name: 3-[(3-methoxyoxetan-3-yl)methoxy]-5-(5-methyl-1,3-thiazol-2-yl)-N-[1-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]benzamide
• PubChem CID: 175391413
• Molecular Formula: C23H23F3N4O4S
• Molecular Weight: 508.52 g/mol
• Exact Mass: 508.14
• IUPAC Name: 3-[(3-methoxyoxetan-3-yl)methoxy]-5-(5-methyl-1,3-thiazol-2-yl)-N-[1-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]benzamide
• SMILES: COC1(COc2cc(C(=O)NC(C)c3cnc(C(F)(F)F)nc3)cc(-c3ncc(C)s3)c2)COC1
• InChI: InChI=1S/C23H23F3N4O4S/c1-13-7-27-20(35-13)16-4-15(5-18(6-16)34-12-22(32-3)10-33-11-22)19(31)30-14(2)17-8-28-21(29-9-17)23(24,25)26/h4-9,14H,10-12H2,1-3H3,(H,30,31)
• InChIKey: CWPVJKNKXWBDQQ-UHFFFAOYSA-N
• XLogP: 4.21
• TPSA: 95.46 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	508.52
LogP ≤ 5	4.21
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 3-[(3-methoxyoxetan-3-yl)methoxy]-5-(5-methyl-1,3-thiazol-2-yl)-N-[1-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]benzamide?

The IUPAC name of 3-[(3-methoxyoxetan-3-yl)methoxy]-5-(5-methyl-1,3-thiazol-2-yl)-N-[1-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]benzamide (CID 175391413) is 3-[(3-methoxyoxetan-3-yl)methoxy]-5-(5-methyl-1,3-thiazol-2-yl)-N-[1-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]benzamide.

What is the SMILES notation for 3-[(3-methoxyoxetan-3-yl)methoxy]-5-(5-methyl-1,3-thiazol-2-yl)-N-[1-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]benzamide?

The canonical SMILES for 3-[(3-methoxyoxetan-3-yl)methoxy]-5-(5-methyl-1,3-thiazol-2-yl)-N-[1-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]benzamide is COC1(COc2cc(C(=O)NC(C)c3cnc(C(F)(F)F)nc3)cc(-c3ncc(C)s3)c2)COC1.

What is the InChIKey of 3-[(3-methoxyoxetan-3-yl)methoxy]-5-(5-methyl-1,3-thiazol-2-yl)-N-[1-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]benzamide?

The InChIKey is CWPVJKNKXWBDQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23F3N4O4S/c1-13-7-27-20(35-13)16-4-15(5-18(6-16)34-12-22(32-3)10-33-11-22)19(31)30-14(2)17-8-28-21(29-9-17)23(24,25)26/h4-9,14H,10-12H2,1-3H3,(H,30,31).

What are the key properties of 3-[(3-methoxyoxetan-3-yl)methoxy]-5-(5-methyl-1,3-thiazol-2-yl)-N-[1-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]benzamide?

3-[(3-methoxyoxetan-3-yl)methoxy]-5-(5-methyl-1,3-thiazol-2-yl)-N-[1-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]benzamide has a molecular weight of 508.52 g/mol, XLogP of 4.21, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(3-methoxyoxetan-3-yl)methoxy]-5-(5-methyl-1,3-thiazol-2-yl)-N-[1-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]benzamide is sourced from PubChem (CID 175391413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).