(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-(4-methylphenyl)propyl]piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]butanoic acid;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;methane

C128H173F11N10O8S — CID 159616058

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-(4-methylphenyl)propyl]piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]butanoic acid;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;methane

(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-(4-methylphenyl)propyl]piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]butanoic acid;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;methane (PubChem CID 159616058) has the molecular formula C128H173F11N10O8S and a molecular weight of 2220.90 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-(4-methylphenyl)propyl]piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]butanoic acid;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;methane.

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-(4-methylphenyl)propyl]piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]butanoic acid;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;methane
• PubChem CID: 159616058
• Molecular Formula: C128H173F11N10O8S
• Molecular Weight: 2220.90 g/mol
• Exact Mass: 2219.30
• 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-(4-methylphenyl)propyl]piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]butanoic acid;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;methane
• SMILES: C.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)cc1.Cc1cccc([C@H]2CN(C(CC3CC3)C(=O)O)C[C@@H]2CN2CCC(CCC(F)(F)c3nccs3)CC2)c1
• InChI: InChI=1S/2C34H45F3N2O2.C30H40F3N3O2.C29H39F2N3O2S.CH4/c2*1-23-9-11-29(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;1-29(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;/h2*4,7-12,19,24-26,28,31-32H,3,5-6,13-18,20-22H2,1-2H3,(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);1H4/t24-,28+,31-,32-;24-,28-,31+,32-;23-,25+,27-;24-,25+,26?;/m1000./s1
• InChIKey: MNHMDQIXBXUFNF-ZQDCXYLDSA-N
• XLogP: 27.31
• TPSA: 200.90 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 15
• Rotatable Bonds: 42
• Heavy Atoms: 158
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2220.90
LogP ≤ 5	27.31
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	15

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-(4-methylphenyl)propyl]piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]butanoic acid;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;methane?

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-(4-methylphenyl)propyl]piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]butanoic acid;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;methane (CID 159616058) 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-(4-methylphenyl)propyl]piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]butanoic acid;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;methane.

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-(4-methylphenyl)propyl]piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]butanoic acid;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;methane?

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-(4-methylphenyl)propyl]piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]butanoic acid;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;methane is C.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)cc1.Cc1cccc([C@H]2CN(C(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-(4-methylphenyl)propyl]piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]butanoic acid;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;methane?

The InChIKey is MNHMDQIXBXUFNF-ZQDCXYLDSA-N. The full InChI is InChI=1S/2C34H45F3N2O2.C30H40F3N3O2.C29H39F2N3O2S.CH4/c2*1-23-9-11-29(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;1-29(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;/h2*4,7-12,19,24-26,28,31-32H,3,5-6,13-18,20-22H2,1-2H3,(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);1H4/t24-,28+,31-,32-;24-,28-,31+,32-;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-(4-methylphenyl)propyl]piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]butanoic acid;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;methane?

(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-(4-methylphenyl)propyl]piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]butanoic acid;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;methane has a molecular weight of 2220.90 g/mol, XLogP of 27.31, 42 rotatable bonds, 4 hydrogen bond donors, and 15 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-(4-methylphenyl)propyl]piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]butanoic acid;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;methane is sourced from PubChem (CID 159616058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).