benzyl (2R)-3-cyclobutyl-2-[3-[[4-[3,3-difluoro-3-(4-fluorophenyl)propyl]piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]propanoate

C39H46F4N2O2 — CID 70109930

About benzyl (2R)-3-cyclobutyl-2-[3-[[4-[3,3-difluoro-3-(4-fluorophenyl)propyl]piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]propanoate

benzyl (2R)-3-cyclobutyl-2-[3-[[4-[3,3-difluoro-3-(4-fluorophenyl)propyl]piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]propanoate (PubChem CID 70109930) has the molecular formula C39H46F4N2O2 and a molecular weight of 650.80 g/mol. Its IUPAC name is benzyl (2R)-3-cyclobutyl-2-[3-[[4-[3,3-difluoro-3-(4-fluorophenyl)propyl]piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]propanoate.

Molecular Properties

• Compound Name: benzyl (2R)-3-cyclobutyl-2-[3-[[4-[3,3-difluoro-3-(4-fluorophenyl)propyl]piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]propanoate
• PubChem CID: 70109930
• Molecular Formula: C39H46F4N2O2
• Molecular Weight: 650.80 g/mol
• Exact Mass: 650.35
• IUPAC Name: benzyl (2R)-3-cyclobutyl-2-[3-[[4-[3,3-difluoro-3-(4-fluorophenyl)propyl]piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]propanoate
• SMILES: O=C(OCc1ccccc1)[C@@H](CC1CCC1)N1CC(CN2CCC(CCC(F)(F)c3ccc(F)cc3)CC2)C(c2cccc(F)c2)C1
• InChI: InChI=1S/C39H46F4N2O2/c40-34-14-12-33(13-15-34)39(42,43)19-16-28-17-20-44(21-18-28)24-32-25-45(26-36(32)31-10-5-11-35(41)23-31)37(22-29-8-4-9-29)38(46)47-27-30-6-2-1-3-7-30/h1-3,5-7,10-15,23,28-29,32,36-37H,4,8-9,16-22,24-27H2/t32?,36?,37-/m1/s1
• InChIKey: JIESSEANXAUUMO-YFMPQHEJSA-N
• XLogP: 8.57
• TPSA: 32.78 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 13
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	650.80
LogP ≤ 5	8.57
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of benzyl (2R)-3-cyclobutyl-2-[3-[[4-[3,3-difluoro-3-(4-fluorophenyl)propyl]piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]propanoate?

The IUPAC name of benzyl (2R)-3-cyclobutyl-2-[3-[[4-[3,3-difluoro-3-(4-fluorophenyl)propyl]piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]propanoate (CID 70109930) is benzyl (2R)-3-cyclobutyl-2-[3-[[4-[3,3-difluoro-3-(4-fluorophenyl)propyl]piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]propanoate.

What is the SMILES notation for benzyl (2R)-3-cyclobutyl-2-[3-[[4-[3,3-difluoro-3-(4-fluorophenyl)propyl]piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]propanoate?

The canonical SMILES for benzyl (2R)-3-cyclobutyl-2-[3-[[4-[3,3-difluoro-3-(4-fluorophenyl)propyl]piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]propanoate is O=C(OCc1ccccc1)[C@@H](CC1CCC1)N1CC(CN2CCC(CCC(F)(F)c3ccc(F)cc3)CC2)C(c2cccc(F)c2)C1.

What is the InChIKey of benzyl (2R)-3-cyclobutyl-2-[3-[[4-[3,3-difluoro-3-(4-fluorophenyl)propyl]piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]propanoate?

The InChIKey is JIESSEANXAUUMO-YFMPQHEJSA-N. The full InChI is InChI=1S/C39H46F4N2O2/c40-34-14-12-33(13-15-34)39(42,43)19-16-28-17-20-44(21-18-28)24-32-25-45(26-36(32)31-10-5-11-35(41)23-31)37(22-29-8-4-9-29)38(46)47-27-30-6-2-1-3-7-30/h1-3,5-7,10-15,23,28-29,32,36-37H,4,8-9,16-22,24-27H2/t32?,36?,37-/m1/s1.

What are the key properties of benzyl (2R)-3-cyclobutyl-2-[3-[[4-[3,3-difluoro-3-(4-fluorophenyl)propyl]piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]propanoate?

benzyl (2R)-3-cyclobutyl-2-[3-[[4-[3,3-difluoro-3-(4-fluorophenyl)propyl]piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]propanoate has a molecular weight of 650.80 g/mol, XLogP of 8.57, 13 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl (2R)-3-cyclobutyl-2-[3-[[4-[3,3-difluoro-3-(4-fluorophenyl)propyl]piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]propanoate is sourced from PubChem (CID 70109930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).