3-cyclobutyl-2-[(4S)-3-[4-[3-(3,4-difluorophenyl)propyl]piperidin-1-yl]-4-(3-fluorophenyl)pyrrolidin-1-yl]propanoic acid;ethane

C33H45F3N2O2 — CID 142021251

About 3-cyclobutyl-2-[(4S)-3-[4-[3-(3,4-difluorophenyl)propyl]piperidin-1-yl]-4-(3-fluorophenyl)pyrrolidin-1-yl]propanoic acid;ethane

3-cyclobutyl-2-[(4S)-3-[4-[3-(3,4-difluorophenyl)propyl]piperidin-1-yl]-4-(3-fluorophenyl)pyrrolidin-1-yl]propanoic acid;ethane (PubChem CID 142021251) has the molecular formula C33H45F3N2O2 and a molecular weight of 558.73 g/mol. Its IUPAC name is 3-cyclobutyl-2-[(4S)-3-[4-[3-(3,4-difluorophenyl)propyl]piperidin-1-yl]-4-(3-fluorophenyl)pyrrolidin-1-yl]propanoic acid;ethane.

Molecular Properties

• Compound Name: 3-cyclobutyl-2-[(4S)-3-[4-[3-(3,4-difluorophenyl)propyl]piperidin-1-yl]-4-(3-fluorophenyl)pyrrolidin-1-yl]propanoic acid;ethane
• PubChem CID: 142021251
• Molecular Formula: C33H45F3N2O2
• Molecular Weight: 558.73 g/mol
• Exact Mass: 558.34
• IUPAC Name: 3-cyclobutyl-2-[(4S)-3-[4-[3-(3,4-difluorophenyl)propyl]piperidin-1-yl]-4-(3-fluorophenyl)pyrrolidin-1-yl]propanoic acid;ethane
• SMILES: CC.O=C(O)C(CC1CCC1)N1CC(N2CCC(CCCc3ccc(F)c(F)c3)CC2)[C@@H](c2cccc(F)c2)C1
• InChI: InChI=1S/C31H39F3N2O2.C2H6/c32-25-9-3-8-24(18-25)26-19-36(29(31(37)38)17-22-5-2-6-22)20-30(26)35-14-12-21(13-15-35)4-1-7-23-10-11-27(33)28(34)16-23;1-2/h3,8-11,16,18,21-22,26,29-30H,1-2,4-7,12-15,17,19-20H2,(H,37,38);1-2H3/t26-,29?,30?;/m1./s1
• InChIKey: XRVIFKWBIIZUHM-MUQLQGLESA-N
• XLogP: 7.28
• TPSA: 43.78 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 10
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	558.73
LogP ≤ 5	7.28
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 3-cyclobutyl-2-[(4S)-3-[4-[3-(3,4-difluorophenyl)propyl]piperidin-1-yl]-4-(3-fluorophenyl)pyrrolidin-1-yl]propanoic acid;ethane?

The IUPAC name of 3-cyclobutyl-2-[(4S)-3-[4-[3-(3,4-difluorophenyl)propyl]piperidin-1-yl]-4-(3-fluorophenyl)pyrrolidin-1-yl]propanoic acid;ethane (CID 142021251) is 3-cyclobutyl-2-[(4S)-3-[4-[3-(3,4-difluorophenyl)propyl]piperidin-1-yl]-4-(3-fluorophenyl)pyrrolidin-1-yl]propanoic acid;ethane.

What is the SMILES notation for 3-cyclobutyl-2-[(4S)-3-[4-[3-(3,4-difluorophenyl)propyl]piperidin-1-yl]-4-(3-fluorophenyl)pyrrolidin-1-yl]propanoic acid;ethane?

The canonical SMILES for 3-cyclobutyl-2-[(4S)-3-[4-[3-(3,4-difluorophenyl)propyl]piperidin-1-yl]-4-(3-fluorophenyl)pyrrolidin-1-yl]propanoic acid;ethane is CC.O=C(O)C(CC1CCC1)N1CC(N2CCC(CCCc3ccc(F)c(F)c3)CC2)[C@@H](c2cccc(F)c2)C1.

What is the InChIKey of 3-cyclobutyl-2-[(4S)-3-[4-[3-(3,4-difluorophenyl)propyl]piperidin-1-yl]-4-(3-fluorophenyl)pyrrolidin-1-yl]propanoic acid;ethane?

The InChIKey is XRVIFKWBIIZUHM-MUQLQGLESA-N. The full InChI is InChI=1S/C31H39F3N2O2.C2H6/c32-25-9-3-8-24(18-25)26-19-36(29(31(37)38)17-22-5-2-6-22)20-30(26)35-14-12-21(13-15-35)4-1-7-23-10-11-27(33)28(34)16-23;1-2/h3,8-11,16,18,21-22,26,29-30H,1-2,4-7,12-15,17,19-20H2,(H,37,38);1-2H3/t26-,29?,30?;/m1./s1.

What are the key properties of 3-cyclobutyl-2-[(4S)-3-[4-[3-(3,4-difluorophenyl)propyl]piperidin-1-yl]-4-(3-fluorophenyl)pyrrolidin-1-yl]propanoic acid;ethane?

3-cyclobutyl-2-[(4S)-3-[4-[3-(3,4-difluorophenyl)propyl]piperidin-1-yl]-4-(3-fluorophenyl)pyrrolidin-1-yl]propanoic acid;ethane has a molecular weight of 558.73 g/mol, XLogP of 7.28, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 3-cyclobutyl-2-[(4S)-3-[4-[3-(3,4-difluorophenyl)propyl]piperidin-1-yl]-4-(3-fluorophenyl)pyrrolidin-1-yl]propanoic acid;ethane is sourced from PubChem (CID 142021251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).