2,3-dihydroxybutanedioic acid;2-[2-[(4-fluorophenyl)methylsulfanyl]-4-oxo-6,7-dihydro-5H-cyclopenta[d]pyrimidin-1-yl]-N-(2-piperidin-1-ylethyl)-N-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]acetamide

C41H44F4N4O8S — CID 18768409

About 2,3-dihydroxybutanedioic acid;2-[2-[(4-fluorophenyl)methylsulfanyl]-4-oxo-6,7-dihydro-5H-cyclopenta[d]pyrimidin-1-yl]-N-(2-piperidin-1-ylethyl)-N-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]acetamide

2,3-dihydroxybutanedioic acid;2-[2-[(4-fluorophenyl)methylsulfanyl]-4-oxo-6,7-dihydro-5H-cyclopenta[d]pyrimidin-1-yl]-N-(2-piperidin-1-ylethyl)-N-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]acetamide (PubChem CID 18768409) has the molecular formula C41H44F4N4O8S and a molecular weight of 828.88 g/mol. Its IUPAC name is 2,3-dihydroxybutanedioic acid;2-[2-[(4-fluorophenyl)methylsulfanyl]-4-oxo-6,7-dihydro-5H-cyclopenta[d]pyrimidin-1-yl]-N-(2-piperidin-1-ylethyl)-N-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]acetamide.

Molecular Properties

• Compound Name: 2,3-dihydroxybutanedioic acid;2-[2-[(4-fluorophenyl)methylsulfanyl]-4-oxo-6,7-dihydro-5H-cyclopenta[d]pyrimidin-1-yl]-N-(2-piperidin-1-ylethyl)-N-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]acetamide
• PubChem CID: 18768409
• Molecular Formula: C41H44F4N4O8S
• Molecular Weight: 828.88 g/mol
• Exact Mass: 828.28
• IUPAC Name: 2,3-dihydroxybutanedioic acid;2-[2-[(4-fluorophenyl)methylsulfanyl]-4-oxo-6,7-dihydro-5H-cyclopenta[d]pyrimidin-1-yl]-N-(2-piperidin-1-ylethyl)-N-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]acetamide
• SMILES: O=C(Cn1c(SCc2ccc(F)cc2)nc(=O)c2c1CCC2)N(CCN1CCCCC1)Cc1ccc(-c2ccc(C(F)(F)F)cc2)cc1.O=C(O)C(O)C(O)C(=O)O
• InChI: InChI=1S/C37H38F4N4O2S.C4H6O6/c38-31-17-9-27(10-18-31)25-48-36-42-35(47)32-5-4-6-33(32)45(36)24-34(46)44(22-21-43-19-2-1-3-20-43)23-26-7-11-28(12-8-26)29-13-15-30(16-14-29)37(39,40)41;5-1(3(7)8)2(6)4(9)10/h7-18H,1-6,19-25H2;1-2,5-6H,(H,7,8)(H,9,10)
• InChIKey: BJSBOBABPDMQJI-UHFFFAOYSA-N
• XLogP: 5.24
• TPSA: 173.50 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 14
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	828.88
LogP ≤ 5	5.24
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 2,3-dihydroxybutanedioic acid;2-[2-[(4-fluorophenyl)methylsulfanyl]-4-oxo-6,7-dihydro-5H-cyclopenta[d]pyrimidin-1-yl]-N-(2-piperidin-1-ylethyl)-N-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]acetamide?

The IUPAC name of 2,3-dihydroxybutanedioic acid;2-[2-[(4-fluorophenyl)methylsulfanyl]-4-oxo-6,7-dihydro-5H-cyclopenta[d]pyrimidin-1-yl]-N-(2-piperidin-1-ylethyl)-N-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]acetamide (CID 18768409) is 2,3-dihydroxybutanedioic acid;2-[2-[(4-fluorophenyl)methylsulfanyl]-4-oxo-6,7-dihydro-5H-cyclopenta[d]pyrimidin-1-yl]-N-(2-piperidin-1-ylethyl)-N-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]acetamide.

What is the SMILES notation for 2,3-dihydroxybutanedioic acid;2-[2-[(4-fluorophenyl)methylsulfanyl]-4-oxo-6,7-dihydro-5H-cyclopenta[d]pyrimidin-1-yl]-N-(2-piperidin-1-ylethyl)-N-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]acetamide?

The canonical SMILES for 2,3-dihydroxybutanedioic acid;2-[2-[(4-fluorophenyl)methylsulfanyl]-4-oxo-6,7-dihydro-5H-cyclopenta[d]pyrimidin-1-yl]-N-(2-piperidin-1-ylethyl)-N-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]acetamide is O=C(Cn1c(SCc2ccc(F)cc2)nc(=O)c2c1CCC2)N(CCN1CCCCC1)Cc1ccc(-c2ccc(C(F)(F)F)cc2)cc1.O=C(O)C(O)C(O)C(=O)O.

What is the InChIKey of 2,3-dihydroxybutanedioic acid;2-[2-[(4-fluorophenyl)methylsulfanyl]-4-oxo-6,7-dihydro-5H-cyclopenta[d]pyrimidin-1-yl]-N-(2-piperidin-1-ylethyl)-N-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]acetamide?

The InChIKey is BJSBOBABPDMQJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H38F4N4O2S.C4H6O6/c38-31-17-9-27(10-18-31)25-48-36-42-35(47)32-5-4-6-33(32)45(36)24-34(46)44(22-21-43-19-2-1-3-20-43)23-26-7-11-28(12-8-26)29-13-15-30(16-14-29)37(39,40)41;5-1(3(7)8)2(6)4(9)10/h7-18H,1-6,19-25H2;1-2,5-6H,(H,7,8)(H,9,10).

What are the key properties of 2,3-dihydroxybutanedioic acid;2-[2-[(4-fluorophenyl)methylsulfanyl]-4-oxo-6,7-dihydro-5H-cyclopenta[d]pyrimidin-1-yl]-N-(2-piperidin-1-ylethyl)-N-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]acetamide?

2,3-dihydroxybutanedioic acid;2-[2-[(4-fluorophenyl)methylsulfanyl]-4-oxo-6,7-dihydro-5H-cyclopenta[d]pyrimidin-1-yl]-N-(2-piperidin-1-ylethyl)-N-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]acetamide has a molecular weight of 828.88 g/mol, XLogP of 5.24, 14 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2,3-dihydroxybutanedioic acid;2-[2-[(4-fluorophenyl)methylsulfanyl]-4-oxo-6,7-dihydro-5H-cyclopenta[d]pyrimidin-1-yl]-N-(2-piperidin-1-ylethyl)-N-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]acetamide is sourced from PubChem (CID 18768409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).