1-chloro-3-fluorobenzene;3-[1-[[(4R)-4-(2-chlorophenyl)-5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-4,4-difluoropyrrolidin-2-yl]butanoic acid;5-[4,4-difluoro-1-[[5-methoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]pyrrolidin-2-yl]pentanoic acid

C50H55Cl2F5N8O8S2 — CID 144847233

About 1-chloro-3-fluorobenzene;3-[1-[[(4R)-4-(2-chlorophenyl)-5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-4,4-difluoropyrrolidin-2-yl]butanoic acid;5-[4,4-difluoro-1-[[5-methoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]pyrrolidin-2-yl]pentanoic acid

1-chloro-3-fluorobenzene;3-[1-[[(4R)-4-(2-chlorophenyl)-5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-4,4-difluoropyrrolidin-2-yl]butanoic acid;5-[4,4-difluoro-1-[[5-methoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]pyrrolidin-2-yl]pentanoic acid (PubChem CID 144847233) has the molecular formula C50H55Cl2F5N8O8S2 and a molecular weight of 1126.07 g/mol. Its IUPAC name is 1-chloro-3-fluorobenzene;3-[1-[[(4R)-4-(2-chlorophenyl)-5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-4,4-difluoropyrrolidin-2-yl]butanoic acid;5-[4,4-difluoro-1-[[5-methoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]pyrrolidin-2-yl]pentanoic acid.

Molecular Properties

• Compound Name: 1-chloro-3-fluorobenzene;3-[1-[[(4R)-4-(2-chlorophenyl)-5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-4,4-difluoropyrrolidin-2-yl]butanoic acid;5-[4,4-difluoro-1-[[5-methoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]pyrrolidin-2-yl]pentanoic acid
• PubChem CID: 144847233
• Molecular Formula: C50H55Cl2F5N8O8S2
• Molecular Weight: 1126.07 g/mol
• Exact Mass: 1124.29
• IUPAC Name: 1-chloro-3-fluorobenzene;3-[1-[[(4R)-4-(2-chlorophenyl)-5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-4,4-difluoropyrrolidin-2-yl]butanoic acid;5-[4,4-difluoro-1-[[5-methoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]pyrrolidin-2-yl]pentanoic acid
• SMILES: CCOC(=O)C1=C(CN2CC(F)(F)CC2C(C)CC(=O)O)NC(c2nccs2)=N[C@H]1c1ccccc1Cl.COC(=O)C1=C(CN2CC(F)(F)CC2CCCCC(=O)O)NC(c2nccs2)=NC1.Fc1cccc(Cl)c1
• InChI: InChI=1S/C25H27ClF2N4O4S.C19H24F2N4O4S.C6H4ClF/c1-3-36-24(35)20-17(12-32-13-25(27,28)11-18(32)14(2)10-19(33)34)30-22(23-29-8-9-37-23)31-21(20)15-6-4-5-7-16(15)26;1-29-18(28)13-9-23-16(17-22-6-7-30-17)24-14(13)10-25-11-19(20,21)8-12(25)4-2-3-5-15(26)27;7-5-2-1-3-6(8)4-5/h4-9,14,18,21H,3,10-13H2,1-2H3,(H,30,31)(H,33,34);6-7,12H,2-5,8-11H2,1H3,(H,23,24)(H,26,27);1-4H/t14?,18?,21-;;/m0../s1
• InChIKey: BMBNNYKFBMXIAW-HDDZNDPQSA-N
• XLogP: 9.28
• TPSA: 208.24 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 16
• Rotatable Bonds: 18
• Heavy Atoms: 75
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1126.07
LogP ≤ 5	9.28
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-chloro-3-fluorobenzene;3-[1-[[(4R)-4-(2-chlorophenyl)-5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-4,4-difluoropyrrolidin-2-yl]butanoic acid;5-[4,4-difluoro-1-[[5-methoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]pyrrolidin-2-yl]pentanoic acid?

The IUPAC name of 1-chloro-3-fluorobenzene;3-[1-[[(4R)-4-(2-chlorophenyl)-5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-4,4-difluoropyrrolidin-2-yl]butanoic acid;5-[4,4-difluoro-1-[[5-methoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]pyrrolidin-2-yl]pentanoic acid (CID 144847233) is 1-chloro-3-fluorobenzene;3-[1-[[(4R)-4-(2-chlorophenyl)-5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-4,4-difluoropyrrolidin-2-yl]butanoic acid;5-[4,4-difluoro-1-[[5-methoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]pyrrolidin-2-yl]pentanoic acid.

What is the SMILES notation for 1-chloro-3-fluorobenzene;3-[1-[[(4R)-4-(2-chlorophenyl)-5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-4,4-difluoropyrrolidin-2-yl]butanoic acid;5-[4,4-difluoro-1-[[5-methoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]pyrrolidin-2-yl]pentanoic acid?

The canonical SMILES for 1-chloro-3-fluorobenzene;3-[1-[[(4R)-4-(2-chlorophenyl)-5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-4,4-difluoropyrrolidin-2-yl]butanoic acid;5-[4,4-difluoro-1-[[5-methoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]pyrrolidin-2-yl]pentanoic acid is CCOC(=O)C1=C(CN2CC(F)(F)CC2C(C)CC(=O)O)NC(c2nccs2)=N[C@H]1c1ccccc1Cl.COC(=O)C1=C(CN2CC(F)(F)CC2CCCCC(=O)O)NC(c2nccs2)=NC1.Fc1cccc(Cl)c1.

What is the InChIKey of 1-chloro-3-fluorobenzene;3-[1-[[(4R)-4-(2-chlorophenyl)-5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-4,4-difluoropyrrolidin-2-yl]butanoic acid;5-[4,4-difluoro-1-[[5-methoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]pyrrolidin-2-yl]pentanoic acid?

The InChIKey is BMBNNYKFBMXIAW-HDDZNDPQSA-N. The full InChI is InChI=1S/C25H27ClF2N4O4S.C19H24F2N4O4S.C6H4ClF/c1-3-36-24(35)20-17(12-32-13-25(27,28)11-18(32)14(2)10-19(33)34)30-22(23-29-8-9-37-23)31-21(20)15-6-4-5-7-16(15)26;1-29-18(28)13-9-23-16(17-22-6-7-30-17)24-14(13)10-25-11-19(20,21)8-12(25)4-2-3-5-15(26)27;7-5-2-1-3-6(8)4-5/h4-9,14,18,21H,3,10-13H2,1-2H3,(H,30,31)(H,33,34);6-7,12H,2-5,8-11H2,1H3,(H,23,24)(H,26,27);1-4H/t14?,18?,21-;;/m0../s1.

What are the key properties of 1-chloro-3-fluorobenzene;3-[1-[[(4R)-4-(2-chlorophenyl)-5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-4,4-difluoropyrrolidin-2-yl]butanoic acid;5-[4,4-difluoro-1-[[5-methoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]pyrrolidin-2-yl]pentanoic acid?

1-chloro-3-fluorobenzene;3-[1-[[(4R)-4-(2-chlorophenyl)-5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-4,4-difluoropyrrolidin-2-yl]butanoic acid;5-[4,4-difluoro-1-[[5-methoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]pyrrolidin-2-yl]pentanoic acid has a molecular weight of 1126.07 g/mol, XLogP of 9.28, 18 rotatable bonds, 4 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for 1-chloro-3-fluorobenzene;3-[1-[[(4R)-4-(2-chlorophenyl)-5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-4,4-difluoropyrrolidin-2-yl]butanoic acid;5-[4,4-difluoro-1-[[5-methoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]pyrrolidin-2-yl]pentanoic acid is sourced from PubChem (CID 144847233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).