6-[(2R)-1-[3,5-difluoro-4-[4-(4-fluorophenyl)piperidin-1-yl]phenyl]pyrrolidin-2-yl]-5-fluoro-1H-benzimidazole;methanol;methyl carbamate;methyl N-[(2S,3R)-1-[(2S)-2-(6-fluoro-1H-benzimidazol-2-yl)pyrrolidin-1-yl]-3-methoxy-1-oxobutan-2-yl]carbamate;1-pyrrolidin-1-ylbutan-1-one

C57H73F5N10O8 — CID 144720114

About 6-[(2R)-1-[3,5-difluoro-4-[4-(4-fluorophenyl)piperidin-1-yl]phenyl]pyrrolidin-2-yl]-5-fluoro-1H-benzimidazole;methanol;methyl carbamate;methyl N-[(2S,3R)-1-[(2S)-2-(6-fluoro-1H-benzimidazol-2-yl)pyrrolidin-1-yl]-3-methoxy-1-oxobutan-2-yl]carbamate;1-pyrrolidin-1-ylbutan-1-one

6-[(2R)-1-[3,5-difluoro-4-[4-(4-fluorophenyl)piperidin-1-yl]phenyl]pyrrolidin-2-yl]-5-fluoro-1H-benzimidazole;methanol;methyl carbamate;methyl N-[(2S,3R)-1-[(2S)-2-(6-fluoro-1H-benzimidazol-2-yl)pyrrolidin-1-yl]-3-methoxy-1-oxobutan-2-yl]carbamate;1-pyrrolidin-1-ylbutan-1-one (PubChem CID 144720114) has the molecular formula C57H73F5N10O8 and a molecular weight of 1121.26 g/mol. Its IUPAC name is 6-[(2R)-1-[3,5-difluoro-4-[4-(4-fluorophenyl)piperidin-1-yl]phenyl]pyrrolidin-2-yl]-5-fluoro-1H-benzimidazole;methanol;methyl carbamate;methyl N-[(2S,3R)-1-[(2S)-2-(6-fluoro-1H-benzimidazol-2-yl)pyrrolidin-1-yl]-3-methoxy-1-oxobutan-2-yl]carbamate;1-pyrrolidin-1-ylbutan-1-one.

Molecular Properties

• Compound Name: 6-[(2R)-1-[3,5-difluoro-4-[4-(4-fluorophenyl)piperidin-1-yl]phenyl]pyrrolidin-2-yl]-5-fluoro-1H-benzimidazole;methanol;methyl carbamate;methyl N-[(2S,3R)-1-[(2S)-2-(6-fluoro-1H-benzimidazol-2-yl)pyrrolidin-1-yl]-3-methoxy-1-oxobutan-2-yl]carbamate;1-pyrrolidin-1-ylbutan-1-one
• PubChem CID: 144720114
• Molecular Formula: C57H73F5N10O8
• Molecular Weight: 1121.26 g/mol
• Exact Mass: 1120.55
• IUPAC Name: 6-[(2R)-1-[3,5-difluoro-4-[4-(4-fluorophenyl)piperidin-1-yl]phenyl]pyrrolidin-2-yl]-5-fluoro-1H-benzimidazole;methanol;methyl carbamate;methyl N-[(2S,3R)-1-[(2S)-2-(6-fluoro-1H-benzimidazol-2-yl)pyrrolidin-1-yl]-3-methoxy-1-oxobutan-2-yl]carbamate;1-pyrrolidin-1-ylbutan-1-one
• SMILES: CCCC(=O)N1CCCC1.CO.COC(=O)N[C@H](C(=O)N1CCC[C@H]1c1nc2ccc(F)cc2[nH]1)[C@@H](C)OC.COC(N)=O.Fc1ccc(C2CCN(c3c(F)cc(N4CCC[C@@H]4c4cc5[nH]cnc5cc4F)cc3F)CC2)cc1
• InChI: InChI=1S/C28H26F4N4.C18H23FN4O4.C8H15NO.C2H5NO2.CH4O/c29-19-5-3-17(4-6-19)18-7-10-35(11-8-18)28-23(31)12-20(13-24(28)32)36-9-1-2-27(36)21-14-25-26(15-22(21)30)34-16-33-25;1-10(26-2)15(22-18(25)27-3)17(24)23-8-4-5-14(23)16-20-12-7-6-11(19)9-13(12)21-16;1-2-5-8(10)9-6-3-4-7-9;1-5-2(3)4;1-2/h3-6,12-16,18,27H,1-2,7-11H2,(H,33,34);6-7,9-10,14-15H,4-5,8H2,1-3H3,(H,20,21)(H,22,25);2-7H2,1H3;1H3,(H2,3,4);2H,1H3/t27-;10-,14+,15+;;;/m11.../s1
• InChIKey: DALMXDHLHRAFJA-NCIFEQKRSA-N
• XLogP: 9.70
• TPSA: 224.57 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 12
• Rotatable Bonds: 11
• Heavy Atoms: 80
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1121.26
LogP ≤ 5	9.70
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-[(2R)-1-[3,5-difluoro-4-[4-(4-fluorophenyl)piperidin-1-yl]phenyl]pyrrolidin-2-yl]-5-fluoro-1H-benzimidazole;methanol;methyl carbamate;methyl N-[(2S,3R)-1-[(2S)-2-(6-fluoro-1H-benzimidazol-2-yl)pyrrolidin-1-yl]-3-methoxy-1-oxobutan-2-yl]carbamate;1-pyrrolidin-1-ylbutan-1-one?

The IUPAC name of 6-[(2R)-1-[3,5-difluoro-4-[4-(4-fluorophenyl)piperidin-1-yl]phenyl]pyrrolidin-2-yl]-5-fluoro-1H-benzimidazole;methanol;methyl carbamate;methyl N-[(2S,3R)-1-[(2S)-2-(6-fluoro-1H-benzimidazol-2-yl)pyrrolidin-1-yl]-3-methoxy-1-oxobutan-2-yl]carbamate;1-pyrrolidin-1-ylbutan-1-one (CID 144720114) is 6-[(2R)-1-[3,5-difluoro-4-[4-(4-fluorophenyl)piperidin-1-yl]phenyl]pyrrolidin-2-yl]-5-fluoro-1H-benzimidazole;methanol;methyl carbamate;methyl N-[(2S,3R)-1-[(2S)-2-(6-fluoro-1H-benzimidazol-2-yl)pyrrolidin-1-yl]-3-methoxy-1-oxobutan-2-yl]carbamate;1-pyrrolidin-1-ylbutan-1-one.

What is the SMILES notation for 6-[(2R)-1-[3,5-difluoro-4-[4-(4-fluorophenyl)piperidin-1-yl]phenyl]pyrrolidin-2-yl]-5-fluoro-1H-benzimidazole;methanol;methyl carbamate;methyl N-[(2S,3R)-1-[(2S)-2-(6-fluoro-1H-benzimidazol-2-yl)pyrrolidin-1-yl]-3-methoxy-1-oxobutan-2-yl]carbamate;1-pyrrolidin-1-ylbutan-1-one?

The canonical SMILES for 6-[(2R)-1-[3,5-difluoro-4-[4-(4-fluorophenyl)piperidin-1-yl]phenyl]pyrrolidin-2-yl]-5-fluoro-1H-benzimidazole;methanol;methyl carbamate;methyl N-[(2S,3R)-1-[(2S)-2-(6-fluoro-1H-benzimidazol-2-yl)pyrrolidin-1-yl]-3-methoxy-1-oxobutan-2-yl]carbamate;1-pyrrolidin-1-ylbutan-1-one is CCCC(=O)N1CCCC1.CO.COC(=O)N[C@H](C(=O)N1CCC[C@H]1c1nc2ccc(F)cc2[nH]1)[C@@H](C)OC.COC(N)=O.Fc1ccc(C2CCN(c3c(F)cc(N4CCC[C@@H]4c4cc5[nH]cnc5cc4F)cc3F)CC2)cc1.

What is the InChIKey of 6-[(2R)-1-[3,5-difluoro-4-[4-(4-fluorophenyl)piperidin-1-yl]phenyl]pyrrolidin-2-yl]-5-fluoro-1H-benzimidazole;methanol;methyl carbamate;methyl N-[(2S,3R)-1-[(2S)-2-(6-fluoro-1H-benzimidazol-2-yl)pyrrolidin-1-yl]-3-methoxy-1-oxobutan-2-yl]carbamate;1-pyrrolidin-1-ylbutan-1-one?

The InChIKey is DALMXDHLHRAFJA-NCIFEQKRSA-N. The full InChI is InChI=1S/C28H26F4N4.C18H23FN4O4.C8H15NO.C2H5NO2.CH4O/c29-19-5-3-17(4-6-19)18-7-10-35(11-8-18)28-23(31)12-20(13-24(28)32)36-9-1-2-27(36)21-14-25-26(15-22(21)30)34-16-33-25;1-10(26-2)15(22-18(25)27-3)17(24)23-8-4-5-14(23)16-20-12-7-6-11(19)9-13(12)21-16;1-2-5-8(10)9-6-3-4-7-9;1-5-2(3)4;1-2/h3-6,12-16,18,27H,1-2,7-11H2,(H,33,34);6-7,9-10,14-15H,4-5,8H2,1-3H3,(H,20,21)(H,22,25);2-7H2,1H3;1H3,(H2,3,4);2H,1H3/t27-;10-,14+,15+;;;/m11.../s1.

What are the key properties of 6-[(2R)-1-[3,5-difluoro-4-[4-(4-fluorophenyl)piperidin-1-yl]phenyl]pyrrolidin-2-yl]-5-fluoro-1H-benzimidazole;methanol;methyl carbamate;methyl N-[(2S,3R)-1-[(2S)-2-(6-fluoro-1H-benzimidazol-2-yl)pyrrolidin-1-yl]-3-methoxy-1-oxobutan-2-yl]carbamate;1-pyrrolidin-1-ylbutan-1-one?

6-[(2R)-1-[3,5-difluoro-4-[4-(4-fluorophenyl)piperidin-1-yl]phenyl]pyrrolidin-2-yl]-5-fluoro-1H-benzimidazole;methanol;methyl carbamate;methyl N-[(2S,3R)-1-[(2S)-2-(6-fluoro-1H-benzimidazol-2-yl)pyrrolidin-1-yl]-3-methoxy-1-oxobutan-2-yl]carbamate;1-pyrrolidin-1-ylbutan-1-one has a molecular weight of 1121.26 g/mol, XLogP of 9.70, 11 rotatable bonds, 5 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[(2R)-1-[3,5-difluoro-4-[4-(4-fluorophenyl)piperidin-1-yl]phenyl]pyrrolidin-2-yl]-5-fluoro-1H-benzimidazole;methanol;methyl carbamate;methyl N-[(2S,3R)-1-[(2S)-2-(6-fluoro-1H-benzimidazol-2-yl)pyrrolidin-1-yl]-3-methoxy-1-oxobutan-2-yl]carbamate;1-pyrrolidin-1-ylbutan-1-one is sourced from PubChem (CID 144720114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).