(E)-3-[(3R)-1-[[(4R)-4-(2-chloro-4-fluorophenyl)-5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-5,5-difluoropiperidin-3-yl]-2-methylprop-2-enoic acid;(E)-3-[(2R)-4-[[(4R)-4-(2-chloro-4-fluorophenyl)-5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]morpholin-2-yl]-2-methylprop-2-enoic acid;(E)-3-[(3R)-1-[[(4R)-4-(2-chloro-4-fluorophenyl)-5-methoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-5,5-difluoropiperidin-3-yl]prop-2-enoic acid

C75H74Cl3F7N12O13S3 — CID 157352885

About (E)-3-[(3R)-1-[[(4R)-4-(2-chloro-4-fluorophenyl)-5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-5,5-difluoropiperidin-3-yl]-2-methylprop-2-enoic acid;(E)-3-[(2R)-4-[[(4R)-4-(2-chloro-4-fluorophenyl)-5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]morpholin-2-yl]-2-methylprop-2-enoic acid;(E)-3-[(3R)-1-[[(4R)-4-(2-chloro-4-fluorophenyl)-5-methoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-5,5-difluoropiperidin-3-yl]prop-2-enoic acid

(E)-3-[(3R)-1-[[(4R)-4-(2-chloro-4-fluorophenyl)-5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-5,5-difluoropiperidin-3-yl]-2-methylprop-2-enoic acid;(E)-3-[(2R)-4-[[(4R)-4-(2-chloro-4-fluorophenyl)-5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]morpholin-2-yl]-2-methylprop-2-enoic acid;(E)-3-[(3R)-1-[[(4R)-4-(2-chloro-4-fluorophenyl)-5-methoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-5,5-difluoropiperidin-3-yl]prop-2-enoic acid (PubChem CID 157352885) has the molecular formula C75H74Cl3F7N12O13S3 and a molecular weight of 1687.03 g/mol. Its IUPAC name is (E)-3-[(3R)-1-[[(4R)-4-(2-chloro-4-fluorophenyl)-5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-5,5-difluoropiperidin-3-yl]-2-methylprop-2-enoic acid;(E)-3-[(2R)-4-[[(4R)-4-(2-chloro-4-fluorophenyl)-5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]morpholin-2-yl]-2-methylprop-2-enoic acid;(E)-3-[(3R)-1-[[(4R)-4-(2-chloro-4-fluorophenyl)-5-methoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-5,5-difluoropiperidin-3-yl]prop-2-enoic acid.

Molecular Properties

• Compound Name: (E)-3-[(3R)-1-[[(4R)-4-(2-chloro-4-fluorophenyl)-5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-5,5-difluoropiperidin-3-yl]-2-methylprop-2-enoic acid;(E)-3-[(2R)-4-[[(4R)-4-(2-chloro-4-fluorophenyl)-5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]morpholin-2-yl]-2-methylprop-2-enoic acid;(E)-3-[(3R)-1-[[(4R)-4-(2-chloro-4-fluorophenyl)-5-methoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-5,5-difluoropiperidin-3-yl]prop-2-enoic acid
• PubChem CID: 157352885
• Molecular Formula: C75H74Cl3F7N12O13S3
• Molecular Weight: 1687.03 g/mol
• Exact Mass: 1684.36
• IUPAC Name: (E)-3-[(3R)-1-[[(4R)-4-(2-chloro-4-fluorophenyl)-5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-5,5-difluoropiperidin-3-yl]-2-methylprop-2-enoic acid;(E)-3-[(2R)-4-[[(4R)-4-(2-chloro-4-fluorophenyl)-5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]morpholin-2-yl]-2-methylprop-2-enoic acid;(E)-3-[(3R)-1-[[(4R)-4-(2-chloro-4-fluorophenyl)-5-methoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-5,5-difluoropiperidin-3-yl]prop-2-enoic acid
• SMILES: CCOC(=O)C1=C(CN2CCO[C@H](/C=C(\C)C(=O)O)C2)NC(c2nccs2)=N[C@H]1c1ccc(F)cc1Cl.CCOC(=O)C1=C(CN2C[C@@H](/C=C(\C)C(=O)O)CC(F)(F)C2)NC(c2nccs2)=N[C@H]1c1ccc(F)cc1Cl.COC(=O)C1=C(CN2C[C@@H](/C=C/C(=O)O)CC(F)(F)C2)NC(c2nccs2)=N[C@H]1c1ccc(F)cc1Cl
• InChI: InChI=1S/C26H26ClF3N4O4S.C25H26ClFN4O5S.C24H22ClF3N4O4S/c1-3-38-25(37)20-19(12-34-11-15(8-14(2)24(35)36)10-26(29,30)13-34)32-22(23-31-6-7-39-23)33-21(20)17-5-4-16(28)9-18(17)27;1-3-35-25(34)20-19(13-31-7-8-36-16(12-31)10-14(2)24(32)33)29-22(23-28-6-9-37-23)30-21(20)17-5-4-15(27)11-18(17)26;1-36-23(35)19-17(11-32-10-13(2-5-18(33)34)9-24(27,28)12-32)30-21(22-29-6-7-37-22)31-20(19)15-4-3-14(26)8-16(15)25/h4-9,15,21H,3,10-13H2,1-2H3,(H,32,33)(H,35,36);4-6,9-11,16,21H,3,7-8,12-13H2,1-2H3,(H,29,30)(H,32,33);2-8,13,20H,9-12H2,1H3,(H,30,31)(H,33,34)/b14-8+;14-10+;5-2+/t15-,21-;16-,21+;13-,20-/m010/s1
• InChIKey: BHSWFZJEIQXSGJ-UKJRLBBLSA-N
• XLogP: 12.46
• TPSA: 321.59 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 25
• Rotatable Bonds: 23
• Heavy Atoms: 113
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1687.03
LogP ≤ 5	12.46
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	25

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (E)-3-[(3R)-1-[[(4R)-4-(2-chloro-4-fluorophenyl)-5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-5,5-difluoropiperidin-3-yl]-2-methylprop-2-enoic acid;(E)-3-[(2R)-4-[[(4R)-4-(2-chloro-4-fluorophenyl)-5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]morpholin-2-yl]-2-methylprop-2-enoic acid;(E)-3-[(3R)-1-[[(4R)-4-(2-chloro-4-fluorophenyl)-5-methoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-5,5-difluoropiperidin-3-yl]prop-2-enoic acid?

The IUPAC name of (E)-3-[(3R)-1-[[(4R)-4-(2-chloro-4-fluorophenyl)-5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-5,5-difluoropiperidin-3-yl]-2-methylprop-2-enoic acid;(E)-3-[(2R)-4-[[(4R)-4-(2-chloro-4-fluorophenyl)-5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]morpholin-2-yl]-2-methylprop-2-enoic acid;(E)-3-[(3R)-1-[[(4R)-4-(2-chloro-4-fluorophenyl)-5-methoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-5,5-difluoropiperidin-3-yl]prop-2-enoic acid (CID 157352885) is (E)-3-[(3R)-1-[[(4R)-4-(2-chloro-4-fluorophenyl)-5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-5,5-difluoropiperidin-3-yl]-2-methylprop-2-enoic acid;(E)-3-[(2R)-4-[[(4R)-4-(2-chloro-4-fluorophenyl)-5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]morpholin-2-yl]-2-methylprop-2-enoic acid;(E)-3-[(3R)-1-[[(4R)-4-(2-chloro-4-fluorophenyl)-5-methoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-5,5-difluoropiperidin-3-yl]prop-2-enoic acid.

What is the SMILES notation for (E)-3-[(3R)-1-[[(4R)-4-(2-chloro-4-fluorophenyl)-5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-5,5-difluoropiperidin-3-yl]-2-methylprop-2-enoic acid;(E)-3-[(2R)-4-[[(4R)-4-(2-chloro-4-fluorophenyl)-5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]morpholin-2-yl]-2-methylprop-2-enoic acid;(E)-3-[(3R)-1-[[(4R)-4-(2-chloro-4-fluorophenyl)-5-methoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-5,5-difluoropiperidin-3-yl]prop-2-enoic acid?

The canonical SMILES for (E)-3-[(3R)-1-[[(4R)-4-(2-chloro-4-fluorophenyl)-5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-5,5-difluoropiperidin-3-yl]-2-methylprop-2-enoic acid;(E)-3-[(2R)-4-[[(4R)-4-(2-chloro-4-fluorophenyl)-5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]morpholin-2-yl]-2-methylprop-2-enoic acid;(E)-3-[(3R)-1-[[(4R)-4-(2-chloro-4-fluorophenyl)-5-methoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-5,5-difluoropiperidin-3-yl]prop-2-enoic acid is CCOC(=O)C1=C(CN2CCO[C@H](/C=C(\C)C(=O)O)C2)NC(c2nccs2)=N[C@H]1c1ccc(F)cc1Cl.CCOC(=O)C1=C(CN2C[C@@H](/C=C(\C)C(=O)O)CC(F)(F)C2)NC(c2nccs2)=N[C@H]1c1ccc(F)cc1Cl.COC(=O)C1=C(CN2C[C@@H](/C=C/C(=O)O)CC(F)(F)C2)NC(c2nccs2)=N[C@H]1c1ccc(F)cc1Cl.

What is the InChIKey of (E)-3-[(3R)-1-[[(4R)-4-(2-chloro-4-fluorophenyl)-5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-5,5-difluoropiperidin-3-yl]-2-methylprop-2-enoic acid;(E)-3-[(2R)-4-[[(4R)-4-(2-chloro-4-fluorophenyl)-5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]morpholin-2-yl]-2-methylprop-2-enoic acid;(E)-3-[(3R)-1-[[(4R)-4-(2-chloro-4-fluorophenyl)-5-methoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-5,5-difluoropiperidin-3-yl]prop-2-enoic acid?

The InChIKey is BHSWFZJEIQXSGJ-UKJRLBBLSA-N. The full InChI is InChI=1S/C26H26ClF3N4O4S.C25H26ClFN4O5S.C24H22ClF3N4O4S/c1-3-38-25(37)20-19(12-34-11-15(8-14(2)24(35)36)10-26(29,30)13-34)32-22(23-31-6-7-39-23)33-21(20)17-5-4-16(28)9-18(17)27;1-3-35-25(34)20-19(13-31-7-8-36-16(12-31)10-14(2)24(32)33)29-22(23-28-6-9-37-23)30-21(20)17-5-4-15(27)11-18(17)26;1-36-23(35)19-17(11-32-10-13(2-5-18(33)34)9-24(27,28)12-32)30-21(22-29-6-7-37-22)31-20(19)15-4-3-14(26)8-16(15)25/h4-9,15,21H,3,10-13H2,1-2H3,(H,32,33)(H,35,36);4-6,9-11,16,21H,3,7-8,12-13H2,1-2H3,(H,29,30)(H,32,33);2-8,13,20H,9-12H2,1H3,(H,30,31)(H,33,34)/b14-8+;14-10+;5-2+/t15-,21-;16-,21+;13-,20-/m010/s1.

What are the key properties of (E)-3-[(3R)-1-[[(4R)-4-(2-chloro-4-fluorophenyl)-5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-5,5-difluoropiperidin-3-yl]-2-methylprop-2-enoic acid;(E)-3-[(2R)-4-[[(4R)-4-(2-chloro-4-fluorophenyl)-5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]morpholin-2-yl]-2-methylprop-2-enoic acid;(E)-3-[(3R)-1-[[(4R)-4-(2-chloro-4-fluorophenyl)-5-methoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-5,5-difluoropiperidin-3-yl]prop-2-enoic acid?

(E)-3-[(3R)-1-[[(4R)-4-(2-chloro-4-fluorophenyl)-5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-5,5-difluoropiperidin-3-yl]-2-methylprop-2-enoic acid;(E)-3-[(2R)-4-[[(4R)-4-(2-chloro-4-fluorophenyl)-5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]morpholin-2-yl]-2-methylprop-2-enoic acid;(E)-3-[(3R)-1-[[(4R)-4-(2-chloro-4-fluorophenyl)-5-methoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-5,5-difluoropiperidin-3-yl]prop-2-enoic acid has a molecular weight of 1687.03 g/mol, XLogP of 12.46, 23 rotatable bonds, 6 hydrogen bond donors, and 25 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-3-[(3R)-1-[[(4R)-4-(2-chloro-4-fluorophenyl)-5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-5,5-difluoropiperidin-3-yl]-2-methylprop-2-enoic acid;(E)-3-[(2R)-4-[[(4R)-4-(2-chloro-4-fluorophenyl)-5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]morpholin-2-yl]-2-methylprop-2-enoic acid;(E)-3-[(3R)-1-[[(4R)-4-(2-chloro-4-fluorophenyl)-5-methoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-5,5-difluoropiperidin-3-yl]prop-2-enoic acid is sourced from PubChem (CID 157352885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).