3-[(2S)-1-[[(4R)-4-(2-bromo-4-fluorophenyl)-5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-5,5-difluoropiperidin-2-yl]propanoic acid;3-[(2S)-1-[[(4R)-4-(2-bromo-4-fluorophenyl)-5-methoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-5,5-difluoropiperidin-2-yl]propanoic acid;3-[(2R)-1-[[(4R)-4-(2-chlorophenyl)-5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-5,5-difluoropiperidin-2-yl]propanoic acid;3-[(2R)-1-[[(4R)-4-(2,4-dichlorophenyl)-5-methoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-5,5-difluoropiperidin-2-yl]propanoic acid

C98H101Br2Cl3F10N16O16S4 — CID 161332277

About 3-[(2S)-1-[[(4R)-4-(2-bromo-4-fluorophenyl)-5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-5,5-difluoropiperidin-2-yl]propanoic acid;3-[(2S)-1-[[(4R)-4-(2-bromo-4-fluorophenyl)-5-methoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-5,5-difluoropiperidin-2-yl]propanoic acid;3-[(2R)-1-[[(4R)-4-(2-chlorophenyl)-5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-5,5-difluoropiperidin-2-yl]propanoic acid;3-[(2R)-1-[[(4R)-4-(2,4-dichlorophenyl)-5-methoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-5,5-difluoropiperidin-2-yl]propanoic acid

3-[(2S)-1-[[(4R)-4-(2-bromo-4-fluorophenyl)-5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-5,5-difluoropiperidin-2-yl]propanoic acid;3-[(2S)-1-[[(4R)-4-(2-bromo-4-fluorophenyl)-5-methoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-5,5-difluoropiperidin-2-yl]propanoic acid;3-[(2R)-1-[[(4R)-4-(2-chlorophenyl)-5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-5,5-difluoropiperidin-2-yl]propanoic acid;3-[(2R)-1-[[(4R)-4-(2,4-dichlorophenyl)-5-methoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-5,5-difluoropiperidin-2-yl]propanoic acid (PubChem CID 161332277) has the molecular formula C98H101Br2Cl3F10N16O16S4 and a molecular weight of 2343.40 g/mol. Its IUPAC name is 3-[(2S)-1-[[(4R)-4-(2-bromo-4-fluorophenyl)-5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-5,5-difluoropiperidin-2-yl]propanoic acid;3-[(2S)-1-[[(4R)-4-(2-bromo-4-fluorophenyl)-5-methoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-5,5-difluoropiperidin-2-yl]propanoic acid;3-[(2R)-1-[[(4R)-4-(2-chlorophenyl)-5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-5,5-difluoropiperidin-2-yl]propanoic acid;3-[(2R)-1-[[(4R)-4-(2,4-dichlorophenyl)-5-methoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-5,5-difluoropiperidin-2-yl]propanoic acid.

Molecular Properties

• Compound Name: 3-[(2S)-1-[[(4R)-4-(2-bromo-4-fluorophenyl)-5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-5,5-difluoropiperidin-2-yl]propanoic acid;3-[(2S)-1-[[(4R)-4-(2-bromo-4-fluorophenyl)-5-methoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-5,5-difluoropiperidin-2-yl]propanoic acid;3-[(2R)-1-[[(4R)-4-(2-chlorophenyl)-5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-5,5-difluoropiperidin-2-yl]propanoic acid;3-[(2R)-1-[[(4R)-4-(2,4-dichlorophenyl)-5-methoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-5,5-difluoropiperidin-2-yl]propanoic acid
• PubChem CID: 161332277
• Molecular Formula: C98H101Br2Cl3F10N16O16S4
• Molecular Weight: 2343.40 g/mol
• Exact Mass: 2338.37
• IUPAC Name: 3-[(2S)-1-[[(4R)-4-(2-bromo-4-fluorophenyl)-5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-5,5-difluoropiperidin-2-yl]propanoic acid;3-[(2S)-1-[[(4R)-4-(2-bromo-4-fluorophenyl)-5-methoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-5,5-difluoropiperidin-2-yl]propanoic acid;3-[(2R)-1-[[(4R)-4-(2-chlorophenyl)-5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-5,5-difluoropiperidin-2-yl]propanoic acid;3-[(2R)-1-[[(4R)-4-(2,4-dichlorophenyl)-5-methoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-5,5-difluoropiperidin-2-yl]propanoic acid
• SMILES: CCOC(=O)C1=C(CN2CC(F)(F)CC[C@@H]2CCC(=O)O)NC(c2nccs2)=N[C@H]1c1ccc(F)cc1Br.CCOC(=O)C1=C(CN2CC(F)(F)CC[C@H]2CCC(=O)O)NC(c2nccs2)=N[C@H]1c1ccccc1Cl.COC(=O)C1=C(CN2CC(F)(F)CC[C@@H]2CCC(=O)O)NC(c2nccs2)=N[C@H]1c1ccc(F)cc1Br.COC(=O)C1=C(CN2CC(F)(F)CC[C@H]2CCC(=O)O)NC(c2nccs2)=N[C@H]1c1ccc(Cl)cc1Cl
• InChI: InChI=1S/C25H26BrF3N4O4S.C25H27ClF2N4O4S.C24H24BrF3N4O4S.C24H24Cl2F2N4O4S/c1-2-37-24(36)20-18(12-33-13-25(28,29)8-7-15(33)4-6-19(34)35)31-22(23-30-9-10-38-23)32-21(20)16-5-3-14(27)11-17(16)26;1-2-36-24(35)20-18(13-32-14-25(27,28)10-9-15(32)7-8-19(33)34)30-22(23-29-11-12-37-23)31-21(20)16-5-3-4-6-17(16)26;1-36-23(35)19-17(11-32-12-24(27,28)7-6-14(32)3-5-18(33)34)30-21(22-29-8-9-37-22)31-20(19)15-4-2-13(26)10-16(15)25;1-36-23(35)19-17(11-32-12-24(27,28)7-6-14(32)3-5-18(33)34)30-21(22-29-8-9-37-22)31-20(19)15-4-2-13(25)10-16(15)26/h3,5,9-11,15,21H,2,4,6-8,12-13H2,1H3,(H,31,32)(H,34,35);3-6,11-12,15,21H,2,7-10,13-14H2,1H3,(H,30,31)(H,33,34);2*2,4,8-10,14,20H,3,5-7,11-12H2,1H3,(H,30,31)(H,33,34)/t15-,21-;15-,21+;14-,20-;14-,20+/m0101/s1
• InChIKey: VLORIPWLYCNLMS-OQNSZSTKSA-N
• XLogP: 19.05
• TPSA: 416.48 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 32
• Rotatable Bonds: 34
• Heavy Atoms: 149
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2343.40
LogP ≤ 5	19.05
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	32

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[(2S)-1-[[(4R)-4-(2-bromo-4-fluorophenyl)-5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-5,5-difluoropiperidin-2-yl]propanoic acid;3-[(2S)-1-[[(4R)-4-(2-bromo-4-fluorophenyl)-5-methoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-5,5-difluoropiperidin-2-yl]propanoic acid;3-[(2R)-1-[[(4R)-4-(2-chlorophenyl)-5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-5,5-difluoropiperidin-2-yl]propanoic acid;3-[(2R)-1-[[(4R)-4-(2,4-dichlorophenyl)-5-methoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-5,5-difluoropiperidin-2-yl]propanoic acid?

The IUPAC name of 3-[(2S)-1-[[(4R)-4-(2-bromo-4-fluorophenyl)-5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-5,5-difluoropiperidin-2-yl]propanoic acid;3-[(2S)-1-[[(4R)-4-(2-bromo-4-fluorophenyl)-5-methoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-5,5-difluoropiperidin-2-yl]propanoic acid;3-[(2R)-1-[[(4R)-4-(2-chlorophenyl)-5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-5,5-difluoropiperidin-2-yl]propanoic acid;3-[(2R)-1-[[(4R)-4-(2,4-dichlorophenyl)-5-methoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-5,5-difluoropiperidin-2-yl]propanoic acid (CID 161332277) is 3-[(2S)-1-[[(4R)-4-(2-bromo-4-fluorophenyl)-5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-5,5-difluoropiperidin-2-yl]propanoic acid;3-[(2S)-1-[[(4R)-4-(2-bromo-4-fluorophenyl)-5-methoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-5,5-difluoropiperidin-2-yl]propanoic acid;3-[(2R)-1-[[(4R)-4-(2-chlorophenyl)-5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-5,5-difluoropiperidin-2-yl]propanoic acid;3-[(2R)-1-[[(4R)-4-(2,4-dichlorophenyl)-5-methoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-5,5-difluoropiperidin-2-yl]propanoic acid.

What is the SMILES notation for 3-[(2S)-1-[[(4R)-4-(2-bromo-4-fluorophenyl)-5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-5,5-difluoropiperidin-2-yl]propanoic acid;3-[(2S)-1-[[(4R)-4-(2-bromo-4-fluorophenyl)-5-methoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-5,5-difluoropiperidin-2-yl]propanoic acid;3-[(2R)-1-[[(4R)-4-(2-chlorophenyl)-5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-5,5-difluoropiperidin-2-yl]propanoic acid;3-[(2R)-1-[[(4R)-4-(2,4-dichlorophenyl)-5-methoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-5,5-difluoropiperidin-2-yl]propanoic acid?

The canonical SMILES for 3-[(2S)-1-[[(4R)-4-(2-bromo-4-fluorophenyl)-5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-5,5-difluoropiperidin-2-yl]propanoic acid;3-[(2S)-1-[[(4R)-4-(2-bromo-4-fluorophenyl)-5-methoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-5,5-difluoropiperidin-2-yl]propanoic acid;3-[(2R)-1-[[(4R)-4-(2-chlorophenyl)-5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-5,5-difluoropiperidin-2-yl]propanoic acid;3-[(2R)-1-[[(4R)-4-(2,4-dichlorophenyl)-5-methoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-5,5-difluoropiperidin-2-yl]propanoic acid is CCOC(=O)C1=C(CN2CC(F)(F)CC[C@@H]2CCC(=O)O)NC(c2nccs2)=N[C@H]1c1ccc(F)cc1Br.CCOC(=O)C1=C(CN2CC(F)(F)CC[C@H]2CCC(=O)O)NC(c2nccs2)=N[C@H]1c1ccccc1Cl.COC(=O)C1=C(CN2CC(F)(F)CC[C@@H]2CCC(=O)O)NC(c2nccs2)=N[C@H]1c1ccc(F)cc1Br.COC(=O)C1=C(CN2CC(F)(F)CC[C@H]2CCC(=O)O)NC(c2nccs2)=N[C@H]1c1ccc(Cl)cc1Cl.

What is the InChIKey of 3-[(2S)-1-[[(4R)-4-(2-bromo-4-fluorophenyl)-5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-5,5-difluoropiperidin-2-yl]propanoic acid;3-[(2S)-1-[[(4R)-4-(2-bromo-4-fluorophenyl)-5-methoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-5,5-difluoropiperidin-2-yl]propanoic acid;3-[(2R)-1-[[(4R)-4-(2-chlorophenyl)-5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-5,5-difluoropiperidin-2-yl]propanoic acid;3-[(2R)-1-[[(4R)-4-(2,4-dichlorophenyl)-5-methoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-5,5-difluoropiperidin-2-yl]propanoic acid?

The InChIKey is VLORIPWLYCNLMS-OQNSZSTKSA-N. The full InChI is InChI=1S/C25H26BrF3N4O4S.C25H27ClF2N4O4S.C24H24BrF3N4O4S.C24H24Cl2F2N4O4S/c1-2-37-24(36)20-18(12-33-13-25(28,29)8-7-15(33)4-6-19(34)35)31-22(23-30-9-10-38-23)32-21(20)16-5-3-14(27)11-17(16)26;1-2-36-24(35)20-18(13-32-14-25(27,28)10-9-15(32)7-8-19(33)34)30-22(23-29-11-12-37-23)31-21(20)16-5-3-4-6-17(16)26;1-36-23(35)19-17(11-32-12-24(27,28)7-6-14(32)3-5-18(33)34)30-21(22-29-8-9-37-22)31-20(19)15-4-2-13(26)10-16(15)25;1-36-23(35)19-17(11-32-12-24(27,28)7-6-14(32)3-5-18(33)34)30-21(22-29-8-9-37-22)31-20(19)15-4-2-13(25)10-16(15)26/h3,5,9-11,15,21H,2,4,6-8,12-13H2,1H3,(H,31,32)(H,34,35);3-6,11-12,15,21H,2,7-10,13-14H2,1H3,(H,30,31)(H,33,34);2*2,4,8-10,14,20H,3,5-7,11-12H2,1H3,(H,30,31)(H,33,34)/t15-,21-;15-,21+;14-,20-;14-,20+/m0101/s1.

What are the key properties of 3-[(2S)-1-[[(4R)-4-(2-bromo-4-fluorophenyl)-5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-5,5-difluoropiperidin-2-yl]propanoic acid;3-[(2S)-1-[[(4R)-4-(2-bromo-4-fluorophenyl)-5-methoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-5,5-difluoropiperidin-2-yl]propanoic acid;3-[(2R)-1-[[(4R)-4-(2-chlorophenyl)-5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-5,5-difluoropiperidin-2-yl]propanoic acid;3-[(2R)-1-[[(4R)-4-(2,4-dichlorophenyl)-5-methoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-5,5-difluoropiperidin-2-yl]propanoic acid?

3-[(2S)-1-[[(4R)-4-(2-bromo-4-fluorophenyl)-5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-5,5-difluoropiperidin-2-yl]propanoic acid;3-[(2S)-1-[[(4R)-4-(2-bromo-4-fluorophenyl)-5-methoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-5,5-difluoropiperidin-2-yl]propanoic acid;3-[(2R)-1-[[(4R)-4-(2-chlorophenyl)-5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-5,5-difluoropiperidin-2-yl]propanoic acid;3-[(2R)-1-[[(4R)-4-(2,4-dichlorophenyl)-5-methoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-5,5-difluoropiperidin-2-yl]propanoic acid has a molecular weight of 2343.40 g/mol, XLogP of 19.05, 34 rotatable bonds, 8 hydrogen bond donors, and 32 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(2S)-1-[[(4R)-4-(2-bromo-4-fluorophenyl)-5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-5,5-difluoropiperidin-2-yl]propanoic acid;3-[(2S)-1-[[(4R)-4-(2-bromo-4-fluorophenyl)-5-methoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-5,5-difluoropiperidin-2-yl]propanoic acid;3-[(2R)-1-[[(4R)-4-(2-chlorophenyl)-5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-5,5-difluoropiperidin-2-yl]propanoic acid;3-[(2R)-1-[[(4R)-4-(2,4-dichlorophenyl)-5-methoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-5,5-difluoropiperidin-2-yl]propanoic acid is sourced from PubChem (CID 161332277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).