2-[1-[[(4R)-4-(2-bromo-4-fluorophenyl)-5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-3,3-difluoropiperidin-4-yl]oxyacetic acid;ethyl 4-(2-chloro-4-fluorophenyl)-6-[(3,3-difluoro-4-methoxypiperidin-1-yl)methyl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate

C47H48BrClF6N8O8S2 — CID 167558699

About 2-[1-[[(4R)-4-(2-bromo-4-fluorophenyl)-5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-3,3-difluoropiperidin-4-yl]oxyacetic acid;ethyl 4-(2-chloro-4-fluorophenyl)-6-[(3,3-difluoro-4-methoxypiperidin-1-yl)methyl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate

2-[1-[[(4R)-4-(2-bromo-4-fluorophenyl)-5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-3,3-difluoropiperidin-4-yl]oxyacetic acid;ethyl 4-(2-chloro-4-fluorophenyl)-6-[(3,3-difluoro-4-methoxypiperidin-1-yl)methyl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate (PubChem CID 167558699) has the molecular formula C47H48BrClF6N8O8S2 and a molecular weight of 1146.43 g/mol. Its IUPAC name is 2-[1-[[(4R)-4-(2-bromo-4-fluorophenyl)-5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-3,3-difluoropiperidin-4-yl]oxyacetic acid;ethyl 4-(2-chloro-4-fluorophenyl)-6-[(3,3-difluoro-4-methoxypiperidin-1-yl)methyl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate.

Molecular Properties

• Compound Name: 2-[1-[[(4R)-4-(2-bromo-4-fluorophenyl)-5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-3,3-difluoropiperidin-4-yl]oxyacetic acid;ethyl 4-(2-chloro-4-fluorophenyl)-6-[(3,3-difluoro-4-methoxypiperidin-1-yl)methyl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate
• PubChem CID: 167558699
• Molecular Formula: C47H48BrClF6N8O8S2
• Molecular Weight: 1146.43 g/mol
• Exact Mass: 1144.18
• IUPAC Name: 2-[1-[[(4R)-4-(2-bromo-4-fluorophenyl)-5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-3,3-difluoropiperidin-4-yl]oxyacetic acid;ethyl 4-(2-chloro-4-fluorophenyl)-6-[(3,3-difluoro-4-methoxypiperidin-1-yl)methyl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate
• SMILES: CCOC(=O)C1=C(CN2CCC(OC)C(F)(F)C2)NC(c2nccs2)=NC1c1ccc(F)cc1Cl.CCOC(=O)C1=C(CN2CCC(OCC(=O)O)C(F)(F)C2)NC(c2nccs2)=N[C@H]1c1ccc(F)cc1Br
• InChI: InChI=1S/C24H24BrF3N4O5S.C23H24ClF3N4O3S/c1-2-36-23(35)19-16(10-32-7-5-17(24(27,28)12-32)37-11-18(33)34)30-21(22-29-6-8-38-22)31-20(19)14-4-3-13(26)9-15(14)25;1-3-34-22(32)18-16(11-31-8-6-17(33-2)23(26,27)12-31)29-20(21-28-7-9-35-21)30-19(18)14-5-4-13(25)10-15(14)24/h3-4,6,8-9,17,20H,2,5,7,10-12H2,1H3,(H,30,31)(H,33,34);4-5,7,9-10,17,19H,3,6,8,11-12H2,1-2H3,(H,29,30)/t17?,20-;/m0./s1
• InChIKey: DISHUHIMKNCKMB-FWCANSBWSA-N
• XLogP: 7.96
• TPSA: 189.40 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 17
• Rotatable Bonds: 16
• Heavy Atoms: 73
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1146.43
LogP ≤ 5	7.96
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	17

Frequently Asked Questions

What is the IUPAC name of 2-[1-[[(4R)-4-(2-bromo-4-fluorophenyl)-5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-3,3-difluoropiperidin-4-yl]oxyacetic acid;ethyl 4-(2-chloro-4-fluorophenyl)-6-[(3,3-difluoro-4-methoxypiperidin-1-yl)methyl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate?

The IUPAC name of 2-[1-[[(4R)-4-(2-bromo-4-fluorophenyl)-5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-3,3-difluoropiperidin-4-yl]oxyacetic acid;ethyl 4-(2-chloro-4-fluorophenyl)-6-[(3,3-difluoro-4-methoxypiperidin-1-yl)methyl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate (CID 167558699) is 2-[1-[[(4R)-4-(2-bromo-4-fluorophenyl)-5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-3,3-difluoropiperidin-4-yl]oxyacetic acid;ethyl 4-(2-chloro-4-fluorophenyl)-6-[(3,3-difluoro-4-methoxypiperidin-1-yl)methyl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate.

What is the SMILES notation for 2-[1-[[(4R)-4-(2-bromo-4-fluorophenyl)-5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-3,3-difluoropiperidin-4-yl]oxyacetic acid;ethyl 4-(2-chloro-4-fluorophenyl)-6-[(3,3-difluoro-4-methoxypiperidin-1-yl)methyl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate?

The canonical SMILES for 2-[1-[[(4R)-4-(2-bromo-4-fluorophenyl)-5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-3,3-difluoropiperidin-4-yl]oxyacetic acid;ethyl 4-(2-chloro-4-fluorophenyl)-6-[(3,3-difluoro-4-methoxypiperidin-1-yl)methyl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate is CCOC(=O)C1=C(CN2CCC(OC)C(F)(F)C2)NC(c2nccs2)=NC1c1ccc(F)cc1Cl.CCOC(=O)C1=C(CN2CCC(OCC(=O)O)C(F)(F)C2)NC(c2nccs2)=N[C@H]1c1ccc(F)cc1Br.

What is the InChIKey of 2-[1-[[(4R)-4-(2-bromo-4-fluorophenyl)-5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-3,3-difluoropiperidin-4-yl]oxyacetic acid;ethyl 4-(2-chloro-4-fluorophenyl)-6-[(3,3-difluoro-4-methoxypiperidin-1-yl)methyl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate?

The InChIKey is DISHUHIMKNCKMB-FWCANSBWSA-N. The full InChI is InChI=1S/C24H24BrF3N4O5S.C23H24ClF3N4O3S/c1-2-36-23(35)19-16(10-32-7-5-17(24(27,28)12-32)37-11-18(33)34)30-21(22-29-6-8-38-22)31-20(19)14-4-3-13(26)9-15(14)25;1-3-34-22(32)18-16(11-31-8-6-17(33-2)23(26,27)12-31)29-20(21-28-7-9-35-21)30-19(18)14-5-4-13(25)10-15(14)24/h3-4,6,8-9,17,20H,2,5,7,10-12H2,1H3,(H,30,31)(H,33,34);4-5,7,9-10,17,19H,3,6,8,11-12H2,1-2H3,(H,29,30)/t17?,20-;/m0./s1.

What are the key properties of 2-[1-[[(4R)-4-(2-bromo-4-fluorophenyl)-5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-3,3-difluoropiperidin-4-yl]oxyacetic acid;ethyl 4-(2-chloro-4-fluorophenyl)-6-[(3,3-difluoro-4-methoxypiperidin-1-yl)methyl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate?

2-[1-[[(4R)-4-(2-bromo-4-fluorophenyl)-5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-3,3-difluoropiperidin-4-yl]oxyacetic acid;ethyl 4-(2-chloro-4-fluorophenyl)-6-[(3,3-difluoro-4-methoxypiperidin-1-yl)methyl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate has a molecular weight of 1146.43 g/mol, XLogP of 7.96, 16 rotatable bonds, 3 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[1-[[(4R)-4-(2-bromo-4-fluorophenyl)-5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-3,3-difluoropiperidin-4-yl]oxyacetic acid;ethyl 4-(2-chloro-4-fluorophenyl)-6-[(3,3-difluoro-4-methoxypiperidin-1-yl)methyl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate is sourced from PubChem (CID 167558699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).