(2R)-2-[(3S,4S)-3-[[4-(benzimidazol-1-yl)piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]-3-cyclobutylpropanoic acid;(2R)-3-cyclobutyl-2-[(3S,4S)-3-(2-fluorophenyl)-4-[[4-[3-(trifluoromethyl)-1H-pyrazol-5-yl]piperidin-1-yl]methyl]pyrrolidin-1-yl]propanoic acid;(2R)-2-cyclohexyl-2-[(3S,4S)-3-[[4-[3-(1,1,2,2,2-pentafluoroethyl)-1H-pyrazol-5-yl]piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]acetic acid;(2R)-2-cyclohexyl-2-[(3S,4S)-3-phenyl-4-[[4-(5-phenyl-1H-imidazol-2-yl)piperidin-1-yl]methyl]pyrrolidin-1-yl]acetic acid

C119H150F10N16O8 — CID 158247774

About (2R)-2-[(3S,4S)-3-[[4-(benzimidazol-1-yl)piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]-3-cyclobutylpropanoic acid;(2R)-3-cyclobutyl-2-[(3S,4S)-3-(2-fluorophenyl)-4-[[4-[3-(trifluoromethyl)-1H-pyrazol-5-yl]piperidin-1-yl]methyl]pyrrolidin-1-yl]propanoic acid;(2R)-2-cyclohexyl-2-[(3S,4S)-3-[[4-[3-(1,1,2,2,2-pentafluoroethyl)-1H-pyrazol-5-yl]piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]acetic acid;(2R)-2-cyclohexyl-2-[(3S,4S)-3-phenyl-4-[[4-(5-phenyl-1H-imidazol-2-yl)piperidin-1-yl]methyl]pyrrolidin-1-yl]acetic acid

(2R)-2-[(3S,4S)-3-[[4-(benzimidazol-1-yl)piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]-3-cyclobutylpropanoic acid;(2R)-3-cyclobutyl-2-[(3S,4S)-3-(2-fluorophenyl)-4-[[4-[3-(trifluoromethyl)-1H-pyrazol-5-yl]piperidin-1-yl]methyl]pyrrolidin-1-yl]propanoic acid;(2R)-2-cyclohexyl-2-[(3S,4S)-3-[[4-[3-(1,1,2,2,2-pentafluoroethyl)-1H-pyrazol-5-yl]piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]acetic acid;(2R)-2-cyclohexyl-2-[(3S,4S)-3-phenyl-4-[[4-(5-phenyl-1H-imidazol-2-yl)piperidin-1-yl]methyl]pyrrolidin-1-yl]acetic acid (PubChem CID 158247774) has the molecular formula C119H150F10N16O8 and a molecular weight of 2122.59 g/mol. Its IUPAC name is (2R)-2-[(3S,4S)-3-[[4-(benzimidazol-1-yl)piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]-3-cyclobutylpropanoic acid;(2R)-3-cyclobutyl-2-[(3S,4S)-3-(2-fluorophenyl)-4-[[4-[3-(trifluoromethyl)-1H-pyrazol-5-yl]piperidin-1-yl]methyl]pyrrolidin-1-yl]propanoic acid;(2R)-2-cyclohexyl-2-[(3S,4S)-3-[[4-[3-(1,1,2,2,2-pentafluoroethyl)-1H-pyrazol-5-yl]piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]acetic acid;(2R)-2-cyclohexyl-2-[(3S,4S)-3-phenyl-4-[[4-(5-phenyl-1H-imidazol-2-yl)piperidin-1-yl]methyl]pyrrolidin-1-yl]acetic acid.

Molecular Properties

• Compound Name: (2R)-2-[(3S,4S)-3-[[4-(benzimidazol-1-yl)piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]-3-cyclobutylpropanoic acid;(2R)-3-cyclobutyl-2-[(3S,4S)-3-(2-fluorophenyl)-4-[[4-[3-(trifluoromethyl)-1H-pyrazol-5-yl]piperidin-1-yl]methyl]pyrrolidin-1-yl]propanoic acid;(2R)-2-cyclohexyl-2-[(3S,4S)-3-[[4-[3-(1,1,2,2,2-pentafluoroethyl)-1H-pyrazol-5-yl]piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]acetic acid;(2R)-2-cyclohexyl-2-[(3S,4S)-3-phenyl-4-[[4-(5-phenyl-1H-imidazol-2-yl)piperidin-1-yl]methyl]pyrrolidin-1-yl]acetic acid
• PubChem CID: 158247774
• Molecular Formula: C119H150F10N16O8
• Molecular Weight: 2122.59 g/mol
• Exact Mass: 2121.17
• IUPAC Name: (2R)-2-[(3S,4S)-3-[[4-(benzimidazol-1-yl)piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]-3-cyclobutylpropanoic acid;(2R)-3-cyclobutyl-2-[(3S,4S)-3-(2-fluorophenyl)-4-[[4-[3-(trifluoromethyl)-1H-pyrazol-5-yl]piperidin-1-yl]methyl]pyrrolidin-1-yl]propanoic acid;(2R)-2-cyclohexyl-2-[(3S,4S)-3-[[4-[3-(1,1,2,2,2-pentafluoroethyl)-1H-pyrazol-5-yl]piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]acetic acid;(2R)-2-cyclohexyl-2-[(3S,4S)-3-phenyl-4-[[4-(5-phenyl-1H-imidazol-2-yl)piperidin-1-yl]methyl]pyrrolidin-1-yl]acetic acid
• SMILES: O=C(O)C(CC1CCC1)N1C[C@H](CN2CCC(c3cc(C(F)(F)F)n[nH]3)CC2)[C@@H](c2ccccc2F)C1.O=C(O)[C@@H](C1CCCCC1)N1C[C@H](CN2CCC(c3cc(C(F)(F)C(F)(F)F)n[nH]3)CC2)[C@@H](c2ccccc2)C1.O=C(O)[C@@H](C1CCCCC1)N1C[C@H](CN2CCC(c3ncc(-c4ccccc4)[nH]3)CC2)[C@@H](c2ccccc2)C1.O=C(O)[C@@H](CC1CCC1)N1C[C@H](CN2CCC(n3cnc4ccccc43)CC2)[C@@H](c2cccc(F)c2)C1
• InChI: InChI=1S/C33H42N4O2.C30H37FN4O2.C29H37F5N4O2.C27H34F4N4O2/c38-33(39)31(26-14-8-3-9-15-26)37-22-28(29(23-37)24-10-4-1-5-11-24)21-36-18-16-27(17-19-36)32-34-20-30(35-32)25-12-6-2-7-13-25;31-24-8-4-7-22(16-24)26-19-34(29(30(36)37)15-21-5-3-6-21)18-23(26)17-33-13-11-25(12-14-33)35-20-32-27-9-1-2-10-28(27)35;30-28(31,29(32,33)34)25-15-24(35-36-25)20-11-13-37(14-12-20)16-22-17-38(18-23(22)19-7-3-1-4-8-19)26(27(39)40)21-9-5-2-6-10-21;28-22-7-2-1-6-20(22)21-16-35(24(26(36)37)12-17-4-3-5-17)15-19(21)14-34-10-8-18(9-11-34)23-13-25(33-32-23)27(29,30)31/h1-2,4-7,10-13,20,26-29,31H,3,8-9,14-19,21-23H2,(H,34,35)(H,38,39);1-2,4,7-10,16,20-21,23,25-26,29H,3,5-6,11-15,17-19H2,(H,36,37);1,3-4,7-8,15,20-23,26H,2,5-6,9-14,16-18H2,(H,35,36)(H,39,40);1-2,6-7,13,17-19,21,24H,3-5,8-12,14-16H2,(H,32,33)(H,36,37)/t28-,29+,31+;23-,26+,29+;22-,23+,26+;19-,21-,24?/m0000/s1
• InChIKey: GGILHUCPMSFSSY-PYAHJOPLSA-N
• XLogP: 22.27
• TPSA: 278.98 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 17
• Rotatable Bonds: 32
• Heavy Atoms: 153
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2122.59
LogP ≤ 5	22.27
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(3S,4S)-3-[[4-(benzimidazol-1-yl)piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]-3-cyclobutylpropanoic acid;(2R)-3-cyclobutyl-2-[(3S,4S)-3-(2-fluorophenyl)-4-[[4-[3-(trifluoromethyl)-1H-pyrazol-5-yl]piperidin-1-yl]methyl]pyrrolidin-1-yl]propanoic acid;(2R)-2-cyclohexyl-2-[(3S,4S)-3-[[4-[3-(1,1,2,2,2-pentafluoroethyl)-1H-pyrazol-5-yl]piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]acetic acid;(2R)-2-cyclohexyl-2-[(3S,4S)-3-phenyl-4-[[4-(5-phenyl-1H-imidazol-2-yl)piperidin-1-yl]methyl]pyrrolidin-1-yl]acetic acid?

The IUPAC name of (2R)-2-[(3S,4S)-3-[[4-(benzimidazol-1-yl)piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]-3-cyclobutylpropanoic acid;(2R)-3-cyclobutyl-2-[(3S,4S)-3-(2-fluorophenyl)-4-[[4-[3-(trifluoromethyl)-1H-pyrazol-5-yl]piperidin-1-yl]methyl]pyrrolidin-1-yl]propanoic acid;(2R)-2-cyclohexyl-2-[(3S,4S)-3-[[4-[3-(1,1,2,2,2-pentafluoroethyl)-1H-pyrazol-5-yl]piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]acetic acid;(2R)-2-cyclohexyl-2-[(3S,4S)-3-phenyl-4-[[4-(5-phenyl-1H-imidazol-2-yl)piperidin-1-yl]methyl]pyrrolidin-1-yl]acetic acid (CID 158247774) is (2R)-2-[(3S,4S)-3-[[4-(benzimidazol-1-yl)piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]-3-cyclobutylpropanoic acid;(2R)-3-cyclobutyl-2-[(3S,4S)-3-(2-fluorophenyl)-4-[[4-[3-(trifluoromethyl)-1H-pyrazol-5-yl]piperidin-1-yl]methyl]pyrrolidin-1-yl]propanoic acid;(2R)-2-cyclohexyl-2-[(3S,4S)-3-[[4-[3-(1,1,2,2,2-pentafluoroethyl)-1H-pyrazol-5-yl]piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]acetic acid;(2R)-2-cyclohexyl-2-[(3S,4S)-3-phenyl-4-[[4-(5-phenyl-1H-imidazol-2-yl)piperidin-1-yl]methyl]pyrrolidin-1-yl]acetic acid.

What is the SMILES notation for (2R)-2-[(3S,4S)-3-[[4-(benzimidazol-1-yl)piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]-3-cyclobutylpropanoic acid;(2R)-3-cyclobutyl-2-[(3S,4S)-3-(2-fluorophenyl)-4-[[4-[3-(trifluoromethyl)-1H-pyrazol-5-yl]piperidin-1-yl]methyl]pyrrolidin-1-yl]propanoic acid;(2R)-2-cyclohexyl-2-[(3S,4S)-3-[[4-[3-(1,1,2,2,2-pentafluoroethyl)-1H-pyrazol-5-yl]piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]acetic acid;(2R)-2-cyclohexyl-2-[(3S,4S)-3-phenyl-4-[[4-(5-phenyl-1H-imidazol-2-yl)piperidin-1-yl]methyl]pyrrolidin-1-yl]acetic acid?

The canonical SMILES for (2R)-2-[(3S,4S)-3-[[4-(benzimidazol-1-yl)piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]-3-cyclobutylpropanoic acid;(2R)-3-cyclobutyl-2-[(3S,4S)-3-(2-fluorophenyl)-4-[[4-[3-(trifluoromethyl)-1H-pyrazol-5-yl]piperidin-1-yl]methyl]pyrrolidin-1-yl]propanoic acid;(2R)-2-cyclohexyl-2-[(3S,4S)-3-[[4-[3-(1,1,2,2,2-pentafluoroethyl)-1H-pyrazol-5-yl]piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]acetic acid;(2R)-2-cyclohexyl-2-[(3S,4S)-3-phenyl-4-[[4-(5-phenyl-1H-imidazol-2-yl)piperidin-1-yl]methyl]pyrrolidin-1-yl]acetic acid is O=C(O)C(CC1CCC1)N1C[C@H](CN2CCC(c3cc(C(F)(F)F)n[nH]3)CC2)[C@@H](c2ccccc2F)C1.O=C(O)[C@@H](C1CCCCC1)N1C[C@H](CN2CCC(c3cc(C(F)(F)C(F)(F)F)n[nH]3)CC2)[C@@H](c2ccccc2)C1.O=C(O)[C@@H](C1CCCCC1)N1C[C@H](CN2CCC(c3ncc(-c4ccccc4)[nH]3)CC2)[C@@H](c2ccccc2)C1.O=C(O)[C@@H](CC1CCC1)N1C[C@H](CN2CCC(n3cnc4ccccc43)CC2)[C@@H](c2cccc(F)c2)C1.

What is the InChIKey of (2R)-2-[(3S,4S)-3-[[4-(benzimidazol-1-yl)piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]-3-cyclobutylpropanoic acid;(2R)-3-cyclobutyl-2-[(3S,4S)-3-(2-fluorophenyl)-4-[[4-[3-(trifluoromethyl)-1H-pyrazol-5-yl]piperidin-1-yl]methyl]pyrrolidin-1-yl]propanoic acid;(2R)-2-cyclohexyl-2-[(3S,4S)-3-[[4-[3-(1,1,2,2,2-pentafluoroethyl)-1H-pyrazol-5-yl]piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]acetic acid;(2R)-2-cyclohexyl-2-[(3S,4S)-3-phenyl-4-[[4-(5-phenyl-1H-imidazol-2-yl)piperidin-1-yl]methyl]pyrrolidin-1-yl]acetic acid?

The InChIKey is GGILHUCPMSFSSY-PYAHJOPLSA-N. The full InChI is InChI=1S/C33H42N4O2.C30H37FN4O2.C29H37F5N4O2.C27H34F4N4O2/c38-33(39)31(26-14-8-3-9-15-26)37-22-28(29(23-37)24-10-4-1-5-11-24)21-36-18-16-27(17-19-36)32-34-20-30(35-32)25-12-6-2-7-13-25;31-24-8-4-7-22(16-24)26-19-34(29(30(36)37)15-21-5-3-6-21)18-23(26)17-33-13-11-25(12-14-33)35-20-32-27-9-1-2-10-28(27)35;30-28(31,29(32,33)34)25-15-24(35-36-25)20-11-13-37(14-12-20)16-22-17-38(18-23(22)19-7-3-1-4-8-19)26(27(39)40)21-9-5-2-6-10-21;28-22-7-2-1-6-20(22)21-16-35(24(26(36)37)12-17-4-3-5-17)15-19(21)14-34-10-8-18(9-11-34)23-13-25(33-32-23)27(29,30)31/h1-2,4-7,10-13,20,26-29,31H,3,8-9,14-19,21-23H2,(H,34,35)(H,38,39);1-2,4,7-10,16,20-21,23,25-26,29H,3,5-6,11-15,17-19H2,(H,36,37);1,3-4,7-8,15,20-23,26H,2,5-6,9-14,16-18H2,(H,35,36)(H,39,40);1-2,6-7,13,17-19,21,24H,3-5,8-12,14-16H2,(H,32,33)(H,36,37)/t28-,29+,31+;23-,26+,29+;22-,23+,26+;19-,21-,24?/m0000/s1.

What are the key properties of (2R)-2-[(3S,4S)-3-[[4-(benzimidazol-1-yl)piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]-3-cyclobutylpropanoic acid;(2R)-3-cyclobutyl-2-[(3S,4S)-3-(2-fluorophenyl)-4-[[4-[3-(trifluoromethyl)-1H-pyrazol-5-yl]piperidin-1-yl]methyl]pyrrolidin-1-yl]propanoic acid;(2R)-2-cyclohexyl-2-[(3S,4S)-3-[[4-[3-(1,1,2,2,2-pentafluoroethyl)-1H-pyrazol-5-yl]piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]acetic acid;(2R)-2-cyclohexyl-2-[(3S,4S)-3-phenyl-4-[[4-(5-phenyl-1H-imidazol-2-yl)piperidin-1-yl]methyl]pyrrolidin-1-yl]acetic acid?

(2R)-2-[(3S,4S)-3-[[4-(benzimidazol-1-yl)piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]-3-cyclobutylpropanoic acid;(2R)-3-cyclobutyl-2-[(3S,4S)-3-(2-fluorophenyl)-4-[[4-[3-(trifluoromethyl)-1H-pyrazol-5-yl]piperidin-1-yl]methyl]pyrrolidin-1-yl]propanoic acid;(2R)-2-cyclohexyl-2-[(3S,4S)-3-[[4-[3-(1,1,2,2,2-pentafluoroethyl)-1H-pyrazol-5-yl]piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]acetic acid;(2R)-2-cyclohexyl-2-[(3S,4S)-3-phenyl-4-[[4-(5-phenyl-1H-imidazol-2-yl)piperidin-1-yl]methyl]pyrrolidin-1-yl]acetic acid has a molecular weight of 2122.59 g/mol, XLogP of 22.27, 32 rotatable bonds, 7 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-2-[(3S,4S)-3-[[4-(benzimidazol-1-yl)piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]-3-cyclobutylpropanoic acid;(2R)-3-cyclobutyl-2-[(3S,4S)-3-(2-fluorophenyl)-4-[[4-[3-(trifluoromethyl)-1H-pyrazol-5-yl]piperidin-1-yl]methyl]pyrrolidin-1-yl]propanoic acid;(2R)-2-cyclohexyl-2-[(3S,4S)-3-[[4-[3-(1,1,2,2,2-pentafluoroethyl)-1H-pyrazol-5-yl]piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]acetic acid;(2R)-2-cyclohexyl-2-[(3S,4S)-3-phenyl-4-[[4-(5-phenyl-1H-imidazol-2-yl)piperidin-1-yl]methyl]pyrrolidin-1-yl]acetic acid is sourced from PubChem (CID 158247774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).