2-[(4-fluorophenyl)methylsulfanyl]-1-[[5-[[methyl(2-piperidin-1-ylethyl)amino]methyl]-1-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]imidazol-2-yl]methyl]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-one;3-formyloxy-2,3-dihydroxypropanoic acid

C45H50F4N6O7S — CID 161360898

About 2-[(4-fluorophenyl)methylsulfanyl]-1-[[5-[[methyl(2-piperidin-1-ylethyl)amino]methyl]-1-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]imidazol-2-yl]methyl]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-one;3-formyloxy-2,3-dihydroxypropanoic acid

2-[(4-fluorophenyl)methylsulfanyl]-1-[[5-[[methyl(2-piperidin-1-ylethyl)amino]methyl]-1-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]imidazol-2-yl]methyl]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-one;3-formyloxy-2,3-dihydroxypropanoic acid (PubChem CID 161360898) has the molecular formula C45H50F4N6O7S and a molecular weight of 894.99 g/mol. Its IUPAC name is 2-[(4-fluorophenyl)methylsulfanyl]-1-[[5-[[methyl(2-piperidin-1-ylethyl)amino]methyl]-1-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]imidazol-2-yl]methyl]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-one;3-formyloxy-2,3-dihydroxypropanoic acid.

Molecular Properties

• Compound Name: 2-[(4-fluorophenyl)methylsulfanyl]-1-[[5-[[methyl(2-piperidin-1-ylethyl)amino]methyl]-1-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]imidazol-2-yl]methyl]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-one;3-formyloxy-2,3-dihydroxypropanoic acid
• PubChem CID: 161360898
• Molecular Formula: C45H50F4N6O7S
• Molecular Weight: 894.99 g/mol
• Exact Mass: 894.34
• IUPAC Name: 2-[(4-fluorophenyl)methylsulfanyl]-1-[[5-[[methyl(2-piperidin-1-ylethyl)amino]methyl]-1-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]imidazol-2-yl]methyl]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-one;3-formyloxy-2,3-dihydroxypropanoic acid
• SMILES: CN(CCN1CCCCC1)Cc1cnc(Cn2c(SCc3ccc(F)cc3)nc(=O)c3c2CCC3)n1Cc1ccc(-c2ccc(C(F)(F)F)cc2)cc1.O=COC(O)C(O)C(=O)O
• InChI: InChI=1S/C41H44F4N6OS.C4H6O6/c1-48(22-23-49-20-3-2-4-21-49)26-35-24-46-38(50(35)25-29-8-12-31(13-9-29)32-14-16-33(17-15-32)41(43,44)45)27-51-37-7-5-6-36(37)39(52)47-40(51)53-28-30-10-18-34(42)19-11-30;5-1-10-4(9)2(6)3(7)8/h8-19,24H,2-7,20-23,25-28H2,1H3;1-2,4,6,9H,(H,7,8)
• InChIKey: VPDSQBBUKONHQT-UHFFFAOYSA-N
• XLogP: 5.98
• TPSA: 163.25 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 13
• Rotatable Bonds: 17
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	894.99
LogP ≤ 5	5.98
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[(4-fluorophenyl)methylsulfanyl]-1-[[5-[[methyl(2-piperidin-1-ylethyl)amino]methyl]-1-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]imidazol-2-yl]methyl]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-one;3-formyloxy-2,3-dihydroxypropanoic acid?

The IUPAC name of 2-[(4-fluorophenyl)methylsulfanyl]-1-[[5-[[methyl(2-piperidin-1-ylethyl)amino]methyl]-1-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]imidazol-2-yl]methyl]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-one;3-formyloxy-2,3-dihydroxypropanoic acid (CID 161360898) is 2-[(4-fluorophenyl)methylsulfanyl]-1-[[5-[[methyl(2-piperidin-1-ylethyl)amino]methyl]-1-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]imidazol-2-yl]methyl]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-one;3-formyloxy-2,3-dihydroxypropanoic acid.

What is the SMILES notation for 2-[(4-fluorophenyl)methylsulfanyl]-1-[[5-[[methyl(2-piperidin-1-ylethyl)amino]methyl]-1-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]imidazol-2-yl]methyl]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-one;3-formyloxy-2,3-dihydroxypropanoic acid?

The canonical SMILES for 2-[(4-fluorophenyl)methylsulfanyl]-1-[[5-[[methyl(2-piperidin-1-ylethyl)amino]methyl]-1-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]imidazol-2-yl]methyl]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-one;3-formyloxy-2,3-dihydroxypropanoic acid is CN(CCN1CCCCC1)Cc1cnc(Cn2c(SCc3ccc(F)cc3)nc(=O)c3c2CCC3)n1Cc1ccc(-c2ccc(C(F)(F)F)cc2)cc1.O=COC(O)C(O)C(=O)O.

What is the InChIKey of 2-[(4-fluorophenyl)methylsulfanyl]-1-[[5-[[methyl(2-piperidin-1-ylethyl)amino]methyl]-1-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]imidazol-2-yl]methyl]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-one;3-formyloxy-2,3-dihydroxypropanoic acid?

The InChIKey is VPDSQBBUKONHQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H44F4N6OS.C4H6O6/c1-48(22-23-49-20-3-2-4-21-49)26-35-24-46-38(50(35)25-29-8-12-31(13-9-29)32-14-16-33(17-15-32)41(43,44)45)27-51-37-7-5-6-36(37)39(52)47-40(51)53-28-30-10-18-34(42)19-11-30;5-1-10-4(9)2(6)3(7)8/h8-19,24H,2-7,20-23,25-28H2,1H3;1-2,4,6,9H,(H,7,8).

What are the key properties of 2-[(4-fluorophenyl)methylsulfanyl]-1-[[5-[[methyl(2-piperidin-1-ylethyl)amino]methyl]-1-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]imidazol-2-yl]methyl]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-one;3-formyloxy-2,3-dihydroxypropanoic acid?

2-[(4-fluorophenyl)methylsulfanyl]-1-[[5-[[methyl(2-piperidin-1-ylethyl)amino]methyl]-1-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]imidazol-2-yl]methyl]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-one;3-formyloxy-2,3-dihydroxypropanoic acid has a molecular weight of 894.99 g/mol, XLogP of 5.98, 17 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(4-fluorophenyl)methylsulfanyl]-1-[[5-[[methyl(2-piperidin-1-ylethyl)amino]methyl]-1-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]imidazol-2-yl]methyl]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-one;3-formyloxy-2,3-dihydroxypropanoic acid is sourced from PubChem (CID 161360898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).