(2R,3R)-3-cyclobutyl-2-[(3S,4S)-3-[[4-[3,3-difluoro-3-(4-methylphenyl)propyl]piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]butanoic acid;(2S,3S)-3-cyclobutyl-2-[(3S,4S)-3-[[4-[3,3-difluoro-3-(5-methyl-2-pyridinyl)propyl]piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]butanoic acid;(2R)-3-cyclopropyl-2-[(3S,4S)-3-[[4-[3,3-difluoro-3-(1,3-thiazol-2-yl)propyl]piperidin-1-yl]methyl]-4-(3-methylphenyl)pyrrolidin-1-yl]propanoic acid;(2R)-2-[(3S,4S)-3-[[4-(3,3-difluoro-3-pyridin-2-ylpropyl)piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]-3,3-dimethylbutanoic acid

C₁₂₆H₁₆₈F₁₁N₁₁O₈S — CID 90837087

About (2R,3R)-3-cyclobutyl-2-[(3S,4S)-3-[[4-[3,3-difluoro-3-(4-methylphenyl)propyl]piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]butanoic acid;(2S,3S)-3-cyclobutyl-2-[(3S,4S)-3-[[4-[3,3-difluoro-3-(5-methyl-2-pyridinyl)propyl]piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]butanoic acid;(2R)-3-cyclopropyl-2-[(3S,4S)-3-[[4-[3,3-difluoro-3-(1,3-thiazol-2-yl)propyl]piperidin-1-yl]methyl]-4-(3-methylphenyl)pyrrolidin-1-yl]propanoic acid;(2R)-2-[(3S,4S)-3-[[4-(3,3-difluoro-3-pyridin-2-ylpropyl)piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]-3,3-dimethylbutanoic acid

(2R,3R)-3-cyclobutyl-2-[(3S,4S)-3-[[4-[3,3-difluoro-3-(4-methylphenyl)propyl]piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]butanoic acid;(2S,3S)-3-cyclobutyl-2-[(3S,4S)-3-[[4-[3,3-difluoro-3-(5-methyl-2-pyridinyl)propyl]piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]butanoic acid;(2R)-3-cyclopropyl-2-[(3S,4S)-3-[[4-[3,3-difluoro-3-(1,3-thiazol-2-yl)propyl]piperidin-1-yl]methyl]-4-(3-methylphenyl)pyrrolidin-1-yl]propanoic acid;(2R)-2-[(3S,4S)-3-[[4-(3,3-difluoro-3-pyridin-2-ylpropyl)piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]-3,3-dimethylbutanoic acid (PubChem CID 90837087) has the molecular formula C₁₂₆H₁₆₈F₁₁N₁₁O₈S and a molecular weight of 2205.84 g/mol. Its IUPAC name is (2R,3R)-3-cyclobutyl-2-[(3S,4S)-3-[[4-[3,3-difluoro-3-(4-methylphenyl)propyl]piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]butanoic acid;(2S,3S)-3-cyclobutyl-2-[(3S,4S)-3-[[4-[3,3-difluoro-3-(5-methyl-2-pyridinyl)propyl]piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]butanoic acid;(2R)-3-cyclopropyl-2-[(3S,4S)-3-[[4-[3,3-difluoro-3-(1,3-thiazol-2-yl)propyl]piperidin-1-yl]methyl]-4-(3-methylphenyl)pyrrolidin-1-yl]propanoic acid;(2R)-2-[(3S,4S)-3-[[4-(3,3-difluoro-3-pyridin-2-ylpropyl)piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]-3,3-dimethylbutanoic acid.

Molecular Properties

• Compound Name: (2R,3R)-3-cyclobutyl-2-[(3S,4S)-3-[[4-[3,3-difluoro-3-(4-methylphenyl)propyl]piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]butanoic acid;(2S,3S)-3-cyclobutyl-2-[(3S,4S)-3-[[4-[3,3-difluoro-3-(5-methyl-2-pyridinyl)propyl]piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]butanoic acid;(2R)-3-cyclopropyl-2-[(3S,4S)-3-[[4-[3,3-difluoro-3-(1,3-thiazol-2-yl)propyl]piperidin-1-yl]methyl]-4-(3-methylphenyl)pyrrolidin-1-yl]propanoic acid;(2R)-2-[(3S,4S)-3-[[4-(3,3-difluoro-3-pyridin-2-ylpropyl)piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]-3,3-dimethylbutanoic acid
• PubChem CID: 90837087
• Molecular Formula: C₁₂₆H₁₆₈F₁₁N₁₁O₈S
• Molecular Weight: 2205.84 g/mol
• Exact Mass: 2204.26
• IUPAC Name: (2R,3R)-3-cyclobutyl-2-[(3S,4S)-3-[[4-[3,3-difluoro-3-(4-methylphenyl)propyl]piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]butanoic acid;(2S,3S)-3-cyclobutyl-2-[(3S,4S)-3-[[4-[3,3-difluoro-3-(5-methyl-2-pyridinyl)propyl]piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]butanoic acid;(2R)-3-cyclopropyl-2-[(3S,4S)-3-[[4-[3,3-difluoro-3-(1,3-thiazol-2-yl)propyl]piperidin-1-yl]methyl]-4-(3-methylphenyl)pyrrolidin-1-yl]propanoic acid;(2R)-2-[(3S,4S)-3-[[4-(3,3-difluoro-3-pyridin-2-ylpropyl)piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]-3,3-dimethylbutanoic acid
• SMILES: CC(C)(C)[C@H](C(=O)O)N1C[C@H](CN2CCC(CCC(F)(F)c3ccccn3)CC2)[C@@H](c2cccc(F)c2)C1.Cc1ccc(C(F)(F)CCC2CCN(C[C@H]3CN([C@@H](C(=O)O)[C@H](C)C4CCC4)C[C@@H]3c3cccc(F)c3)CC2)cc1.Cc1ccc(C(F)(F)CCC2CCN(C[C@H]3CN([C@H](C(=O)O)[C@@H](C)C4CCC4)C[C@@H]3c3cccc(F)c3)CC2)nc1.Cc1cccc([C@H]2CN([C@H](CC3CC3)C(=O)O)C[C@@H]2CN2CCC(CCC(F)(F)c3nccs3)CC2)c1
• InChI: InChI=1S/C34H45F3N2O2.C33H44F3N3O2.C30H40F3N3O2.C29H39F2N3O2S/c1-23-9-11-29(12-10-23)34(36,37)16-13-25-14-17-38(18-15-25)20-28-21-39(22-31(28)27-7-4-8-30(35)19-27)32(33(40)41)24(2)26-5-3-6-26;1-22-9-10-30(37-18-22)33(35,36)14-11-24-12-15-38(16-13-24)19-27-20-39(21-29(27)26-7-4-8-28(34)17-26)31(32(40)41)23(2)25-5-3-6-25;1-29(2,3)27(28(37)38)36-19-23(25(20-36)22-7-6-8-24(31)17-22)18-35-15-11-21(12-16-35)10-13-30(32,33)26-9-4-5-14-34-26;1-20-3-2-4-23(15-20)25-19-34(26(27(35)36)16-22-5-6-22)18-24(25)17-33-12-8-21(9-13-33)7-10-29(30,31)28-32-11-14-37-28/h4,7-12,19,24-26,28,31-32H,3,5-6,13-18,20-22H2,1-2H3,(H,40,41);4,7-10,17-18,23-25,27,29,31H,3,5-6,11-16,19-21H2,1-2H3,(H,40,41);4-9,14,17,21,23,25,27H,10-13,15-16,18-20H2,1-3H3,(H,37,38);2-4,11,14-15,21-22,24-26H,5-10,12-13,16-19H2,1H3,(H,35,36)/t24-,28+,31-,32-;23-,27-,29+,31-;23-,25+,27-;24-,25+,26+/m1000/s1
• InChIKey: XHKKFZNKHOKYQX-DDEQIQTPSA-N
• XLogP: 26.07
• TPSA: 213.79 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 16
• Rotatable Bonds: 42
• Heavy Atoms: 157
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2205.84
LogP ≤ 5	26.07
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	16

Frequently Asked Questions

What is the IUPAC name of (2R,3R)-3-cyclobutyl-2-[(3S,4S)-3-[[4-[3,3-difluoro-3-(4-methylphenyl)propyl]piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]butanoic acid;(2S,3S)-3-cyclobutyl-2-[(3S,4S)-3-[[4-[3,3-difluoro-3-(5-methyl-2-pyridinyl)propyl]piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]butanoic acid;(2R)-3-cyclopropyl-2-[(3S,4S)-3-[[4-[3,3-difluoro-3-(1,3-thiazol-2-yl)propyl]piperidin-1-yl]methyl]-4-(3-methylphenyl)pyrrolidin-1-yl]propanoic acid;(2R)-2-[(3S,4S)-3-[[4-(3,3-difluoro-3-pyridin-2-ylpropyl)piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]-3,3-dimethylbutanoic acid?

The IUPAC name of (2R,3R)-3-cyclobutyl-2-[(3S,4S)-3-[[4-[3,3-difluoro-3-(4-methylphenyl)propyl]piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]butanoic acid;(2S,3S)-3-cyclobutyl-2-[(3S,4S)-3-[[4-[3,3-difluoro-3-(5-methyl-2-pyridinyl)propyl]piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]butanoic acid;(2R)-3-cyclopropyl-2-[(3S,4S)-3-[[4-[3,3-difluoro-3-(1,3-thiazol-2-yl)propyl]piperidin-1-yl]methyl]-4-(3-methylphenyl)pyrrolidin-1-yl]propanoic acid;(2R)-2-[(3S,4S)-3-[[4-(3,3-difluoro-3-pyridin-2-ylpropyl)piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]-3,3-dimethylbutanoic acid (CID 90837087) is (2R,3R)-3-cyclobutyl-2-[(3S,4S)-3-[[4-[3,3-difluoro-3-(4-methylphenyl)propyl]piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]butanoic acid;(2S,3S)-3-cyclobutyl-2-[(3S,4S)-3-[[4-[3,3-difluoro-3-(5-methyl-2-pyridinyl)propyl]piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]butanoic acid;(2R)-3-cyclopropyl-2-[(3S,4S)-3-[[4-[3,3-difluoro-3-(1,3-thiazol-2-yl)propyl]piperidin-1-yl]methyl]-4-(3-methylphenyl)pyrrolidin-1-yl]propanoic acid;(2R)-2-[(3S,4S)-3-[[4-(3,3-difluoro-3-pyridin-2-ylpropyl)piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]-3,3-dimethylbutanoic acid.

What is the SMILES notation for (2R,3R)-3-cyclobutyl-2-[(3S,4S)-3-[[4-[3,3-difluoro-3-(4-methylphenyl)propyl]piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]butanoic acid;(2S,3S)-3-cyclobutyl-2-[(3S,4S)-3-[[4-[3,3-difluoro-3-(5-methyl-2-pyridinyl)propyl]piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]butanoic acid;(2R)-3-cyclopropyl-2-[(3S,4S)-3-[[4-[3,3-difluoro-3-(1,3-thiazol-2-yl)propyl]piperidin-1-yl]methyl]-4-(3-methylphenyl)pyrrolidin-1-yl]propanoic acid;(2R)-2-[(3S,4S)-3-[[4-(3,3-difluoro-3-pyridin-2-ylpropyl)piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]-3,3-dimethylbutanoic acid?

The canonical SMILES for (2R,3R)-3-cyclobutyl-2-[(3S,4S)-3-[[4-[3,3-difluoro-3-(4-methylphenyl)propyl]piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]butanoic acid;(2S,3S)-3-cyclobutyl-2-[(3S,4S)-3-[[4-[3,3-difluoro-3-(5-methyl-2-pyridinyl)propyl]piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]butanoic acid;(2R)-3-cyclopropyl-2-[(3S,4S)-3-[[4-[3,3-difluoro-3-(1,3-thiazol-2-yl)propyl]piperidin-1-yl]methyl]-4-(3-methylphenyl)pyrrolidin-1-yl]propanoic acid;(2R)-2-[(3S,4S)-3-[[4-(3,3-difluoro-3-pyridin-2-ylpropyl)piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]-3,3-dimethylbutanoic acid is CC(C)(C)[C@H](C(=O)O)N1C[C@H](CN2CCC(CCC(F)(F)c3ccccn3)CC2)[C@@H](c2cccc(F)c2)C1.Cc1ccc(C(F)(F)CCC2CCN(C[C@H]3CN([C@@H](C(=O)O)[C@H](C)C4CCC4)C[C@@H]3c3cccc(F)c3)CC2)cc1.Cc1ccc(C(F)(F)CCC2CCN(C[C@H]3CN([C@H](C(=O)O)[C@@H](C)C4CCC4)C[C@@H]3c3cccc(F)c3)CC2)nc1.Cc1cccc([C@H]2CN([C@H](CC3CC3)C(=O)O)C[C@@H]2CN2CCC(CCC(F)(F)c3nccs3)CC2)c1.

What is the InChIKey of (2R,3R)-3-cyclobutyl-2-[(3S,4S)-3-[[4-[3,3-difluoro-3-(4-methylphenyl)propyl]piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]butanoic acid;(2S,3S)-3-cyclobutyl-2-[(3S,4S)-3-[[4-[3,3-difluoro-3-(5-methyl-2-pyridinyl)propyl]piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]butanoic acid;(2R)-3-cyclopropyl-2-[(3S,4S)-3-[[4-[3,3-difluoro-3-(1,3-thiazol-2-yl)propyl]piperidin-1-yl]methyl]-4-(3-methylphenyl)pyrrolidin-1-yl]propanoic acid;(2R)-2-[(3S,4S)-3-[[4-(3,3-difluoro-3-pyridin-2-ylpropyl)piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]-3,3-dimethylbutanoic acid?

The InChIKey is XHKKFZNKHOKYQX-DDEQIQTPSA-N. The full InChI is InChI=1S/C34H45F3N2O2.C33H44F3N3O2.C30H40F3N3O2.C29H39F2N3O2S/c1-23-9-11-29(12-10-23)34(36,37)16-13-25-14-17-38(18-15-25)20-28-21-39(22-31(28)27-7-4-8-30(35)19-27)32(33(40)41)24(2)26-5-3-6-26;1-22-9-10-30(37-18-22)33(35,36)14-11-24-12-15-38(16-13-24)19-27-20-39(21-29(27)26-7-4-8-28(34)17-26)31(32(40)41)23(2)25-5-3-6-25;1-29(2,3)27(28(37)38)36-19-23(25(20-36)22-7-6-8-24(31)17-22)18-35-15-11-21(12-16-35)10-13-30(32,33)26-9-4-5-14-34-26;1-20-3-2-4-23(15-20)25-19-34(26(27(35)36)16-22-5-6-22)18-24(25)17-33-12-8-21(9-13-33)7-10-29(30,31)28-32-11-14-37-28/h4,7-12,19,24-26,28,31-32H,3,5-6,13-18,20-22H2,1-2H3,(H,40,41);4,7-10,17-18,23-25,27,29,31H,3,5-6,11-16,19-21H2,1-2H3,(H,40,41);4-9,14,17,21,23,25,27H,10-13,15-16,18-20H2,1-3H3,(H,37,38);2-4,11,14-15,21-22,24-26H,5-10,12-13,16-19H2,1H3,(H,35,36)/t24-,28+,31-,32-;23-,27-,29+,31-;23-,25+,27-;24-,25+,26+/m1000/s1.

What are the key properties of (2R,3R)-3-cyclobutyl-2-[(3S,4S)-3-[[4-[3,3-difluoro-3-(4-methylphenyl)propyl]piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]butanoic acid;(2S,3S)-3-cyclobutyl-2-[(3S,4S)-3-[[4-[3,3-difluoro-3-(5-methyl-2-pyridinyl)propyl]piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]butanoic acid;(2R)-3-cyclopropyl-2-[(3S,4S)-3-[[4-[3,3-difluoro-3-(1,3-thiazol-2-yl)propyl]piperidin-1-yl]methyl]-4-(3-methylphenyl)pyrrolidin-1-yl]propanoic acid;(2R)-2-[(3S,4S)-3-[[4-(3,3-difluoro-3-pyridin-2-ylpropyl)piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]-3,3-dimethylbutanoic acid?

(2R,3R)-3-cyclobutyl-2-[(3S,4S)-3-[[4-[3,3-difluoro-3-(4-methylphenyl)propyl]piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]butanoic acid;(2S,3S)-3-cyclobutyl-2-[(3S,4S)-3-[[4-[3,3-difluoro-3-(5-methyl-2-pyridinyl)propyl]piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]butanoic acid;(2R)-3-cyclopropyl-2-[(3S,4S)-3-[[4-[3,3-difluoro-3-(1,3-thiazol-2-yl)propyl]piperidin-1-yl]methyl]-4-(3-methylphenyl)pyrrolidin-1-yl]propanoic acid;(2R)-2-[(3S,4S)-3-[[4-(3,3-difluoro-3-pyridin-2-ylpropyl)piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]-3,3-dimethylbutanoic acid has a molecular weight of 2205.84 g/mol, XLogP of 26.07, 42 rotatable bonds, 4 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,3R)-3-cyclobutyl-2-[(3S,4S)-3-[[4-[3,3-difluoro-3-(4-methylphenyl)propyl]piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]butanoic acid;(2S,3S)-3-cyclobutyl-2-[(3S,4S)-3-[[4-[3,3-difluoro-3-(5-methyl-2-pyridinyl)propyl]piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]butanoic acid;(2R)-3-cyclopropyl-2-[(3S,4S)-3-[[4-[3,3-difluoro-3-(1,3-thiazol-2-yl)propyl]piperidin-1-yl]methyl]-4-(3-methylphenyl)pyrrolidin-1-yl]propanoic acid;(2R)-2-[(3S,4S)-3-[[4-(3,3-difluoro-3-pyridin-2-ylpropyl)piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]-3,3-dimethylbutanoic acid is sourced from PubChem (CID 90837087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 90837087 — identifiers, structure, computed properties (public domain)

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