N-[2-methoxy-5-(trifluoromethyl)phenyl]-2-[[1-(2-morpholin-4-ylethyl)-2-oxo-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]sulfanyl]acetamide

C23H27F3N4O4S — CID 29057812

About N-[2-methoxy-5-(trifluoromethyl)phenyl]-2-[[1-(2-morpholin-4-ylethyl)-2-oxo-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]sulfanyl]acetamide

N-[2-methoxy-5-(trifluoromethyl)phenyl]-2-[[1-(2-morpholin-4-ylethyl)-2-oxo-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]sulfanyl]acetamide (PubChem CID 29057812) has the molecular formula C23H27F3N4O4S and a molecular weight of 512.55 g/mol. Its IUPAC name is N-[2-methoxy-5-(trifluoromethyl)phenyl]-2-[[1-(2-morpholin-4-ylethyl)-2-oxo-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]sulfanyl]acetamide.

Molecular Properties

• Compound Name: N-[2-methoxy-5-(trifluoromethyl)phenyl]-2-[[1-(2-morpholin-4-ylethyl)-2-oxo-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]sulfanyl]acetamide
• PubChem CID: 29057812
• Molecular Formula: C23H27F3N4O4S
• Molecular Weight: 512.55 g/mol
• Exact Mass: 512.17
• IUPAC Name: N-[2-methoxy-5-(trifluoromethyl)phenyl]-2-[[1-(2-morpholin-4-ylethyl)-2-oxo-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]sulfanyl]acetamide
• SMILES: COc1ccc(C(F)(F)F)cc1NC(=O)CSc1nc(=O)n(CCN2CCOCC2)c2c1CCC2
• InChI: InChI=1S/C23H27F3N4O4S/c1-33-19-6-5-15(23(24,25)26)13-17(19)27-20(31)14-35-21-16-3-2-4-18(16)30(22(32)28-21)8-7-29-9-11-34-12-10-29/h5-6,13H,2-4,7-12,14H2,1H3,(H,27,31)
• InChIKey: FXXVONQLHKYGFF-UHFFFAOYSA-N
• XLogP: 2.82
• TPSA: 85.69 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	512.55
LogP ≤ 5	2.82
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-[2-methoxy-5-(trifluoromethyl)phenyl]-2-[[1-(2-morpholin-4-ylethyl)-2-oxo-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]sulfanyl]acetamide?

The IUPAC name of N-[2-methoxy-5-(trifluoromethyl)phenyl]-2-[[1-(2-morpholin-4-ylethyl)-2-oxo-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]sulfanyl]acetamide (CID 29057812) is N-[2-methoxy-5-(trifluoromethyl)phenyl]-2-[[1-(2-morpholin-4-ylethyl)-2-oxo-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]sulfanyl]acetamide.

What is the SMILES notation for N-[2-methoxy-5-(trifluoromethyl)phenyl]-2-[[1-(2-morpholin-4-ylethyl)-2-oxo-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]sulfanyl]acetamide?

The canonical SMILES for N-[2-methoxy-5-(trifluoromethyl)phenyl]-2-[[1-(2-morpholin-4-ylethyl)-2-oxo-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]sulfanyl]acetamide is COc1ccc(C(F)(F)F)cc1NC(=O)CSc1nc(=O)n(CCN2CCOCC2)c2c1CCC2.

What is the InChIKey of N-[2-methoxy-5-(trifluoromethyl)phenyl]-2-[[1-(2-morpholin-4-ylethyl)-2-oxo-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]sulfanyl]acetamide?

The InChIKey is FXXVONQLHKYGFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27F3N4O4S/c1-33-19-6-5-15(23(24,25)26)13-17(19)27-20(31)14-35-21-16-3-2-4-18(16)30(22(32)28-21)8-7-29-9-11-34-12-10-29/h5-6,13H,2-4,7-12,14H2,1H3,(H,27,31).

What are the key properties of N-[2-methoxy-5-(trifluoromethyl)phenyl]-2-[[1-(2-morpholin-4-ylethyl)-2-oxo-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]sulfanyl]acetamide?

N-[2-methoxy-5-(trifluoromethyl)phenyl]-2-[[1-(2-morpholin-4-ylethyl)-2-oxo-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]sulfanyl]acetamide has a molecular weight of 512.55 g/mol, XLogP of 2.82, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-methoxy-5-(trifluoromethyl)phenyl]-2-[[1-(2-morpholin-4-ylethyl)-2-oxo-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]sulfanyl]acetamide is sourced from PubChem (CID 29057812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).