[(1S,2R)-2-[2-(azetidin-1-yl)-1-[1-[[1-(4-cyanophenyl)azetidin-3-yl]methyl]piperidin-4-yl]-1-(3-fluorophenyl)ethyl]cyclopentyl] carbamate

C33H42FN5O2 — CID 175146430

About [(1S,2R)-2-[2-(azetidin-1-yl)-1-[1-[[1-(4-cyanophenyl)azetidin-3-yl]methyl]piperidin-4-yl]-1-(3-fluorophenyl)ethyl]cyclopentyl] carbamate

[(1S,2R)-2-[2-(azetidin-1-yl)-1-[1-[[1-(4-cyanophenyl)azetidin-3-yl]methyl]piperidin-4-yl]-1-(3-fluorophenyl)ethyl]cyclopentyl] carbamate (PubChem CID 175146430) has the molecular formula C33H42FN5O2 and a molecular weight of 559.73 g/mol. Its IUPAC name is [(1S,2R)-2-[2-(azetidin-1-yl)-1-[1-[[1-(4-cyanophenyl)azetidin-3-yl]methyl]piperidin-4-yl]-1-(3-fluorophenyl)ethyl]cyclopentyl] carbamate.

Molecular Properties

• Compound Name: [(1S,2R)-2-[2-(azetidin-1-yl)-1-[1-[[1-(4-cyanophenyl)azetidin-3-yl]methyl]piperidin-4-yl]-1-(3-fluorophenyl)ethyl]cyclopentyl] carbamate
• PubChem CID: 175146430
• Molecular Formula: C33H42FN5O2
• Molecular Weight: 559.73 g/mol
• Exact Mass: 559.33
• IUPAC Name: [(1S,2R)-2-[2-(azetidin-1-yl)-1-[1-[[1-(4-cyanophenyl)azetidin-3-yl]methyl]piperidin-4-yl]-1-(3-fluorophenyl)ethyl]cyclopentyl] carbamate
• SMILES: N#Cc1ccc(N2CC(CN3CCC(C(CN4CCC4)(c4cccc(F)c4)[C@H]4CCC[C@@H]4OC(N)=O)CC3)C2)cc1
• InChI: InChI=1S/C33H42FN5O2/c34-28-5-1-4-27(18-28)33(23-38-14-3-15-38,30-6-2-7-31(30)41-32(36)40)26-12-16-37(17-13-26)20-25-21-39(22-25)29-10-8-24(19-35)9-11-29/h1,4-5,8-11,18,25-26,30-31H,2-3,6-7,12-17,20-23H2,(H2,36,40)/t30-,31-,33?/m0/s1
• InChIKey: JLYYCJGJFSLBFH-KZNDPDLVSA-N
• XLogP: 4.75
• TPSA: 85.83 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	559.73
LogP ≤ 5	4.75
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of [(1S,2R)-2-[2-(azetidin-1-yl)-1-[1-[[1-(4-cyanophenyl)azetidin-3-yl]methyl]piperidin-4-yl]-1-(3-fluorophenyl)ethyl]cyclopentyl] carbamate?

The IUPAC name of [(1S,2R)-2-[2-(azetidin-1-yl)-1-[1-[[1-(4-cyanophenyl)azetidin-3-yl]methyl]piperidin-4-yl]-1-(3-fluorophenyl)ethyl]cyclopentyl] carbamate (CID 175146430) is [(1S,2R)-2-[2-(azetidin-1-yl)-1-[1-[[1-(4-cyanophenyl)azetidin-3-yl]methyl]piperidin-4-yl]-1-(3-fluorophenyl)ethyl]cyclopentyl] carbamate.

What is the SMILES notation for [(1S,2R)-2-[2-(azetidin-1-yl)-1-[1-[[1-(4-cyanophenyl)azetidin-3-yl]methyl]piperidin-4-yl]-1-(3-fluorophenyl)ethyl]cyclopentyl] carbamate?

The canonical SMILES for [(1S,2R)-2-[2-(azetidin-1-yl)-1-[1-[[1-(4-cyanophenyl)azetidin-3-yl]methyl]piperidin-4-yl]-1-(3-fluorophenyl)ethyl]cyclopentyl] carbamate is N#Cc1ccc(N2CC(CN3CCC(C(CN4CCC4)(c4cccc(F)c4)[C@H]4CCC[C@@H]4OC(N)=O)CC3)C2)cc1.

What is the InChIKey of [(1S,2R)-2-[2-(azetidin-1-yl)-1-[1-[[1-(4-cyanophenyl)azetidin-3-yl]methyl]piperidin-4-yl]-1-(3-fluorophenyl)ethyl]cyclopentyl] carbamate?

The InChIKey is JLYYCJGJFSLBFH-KZNDPDLVSA-N. The full InChI is InChI=1S/C33H42FN5O2/c34-28-5-1-4-27(18-28)33(23-38-14-3-15-38,30-6-2-7-31(30)41-32(36)40)26-12-16-37(17-13-26)20-25-21-39(22-25)29-10-8-24(19-35)9-11-29/h1,4-5,8-11,18,25-26,30-31H,2-3,6-7,12-17,20-23H2,(H2,36,40)/t30-,31-,33?/m0/s1.

What are the key properties of [(1S,2R)-2-[2-(azetidin-1-yl)-1-[1-[[1-(4-cyanophenyl)azetidin-3-yl]methyl]piperidin-4-yl]-1-(3-fluorophenyl)ethyl]cyclopentyl] carbamate?

[(1S,2R)-2-[2-(azetidin-1-yl)-1-[1-[[1-(4-cyanophenyl)azetidin-3-yl]methyl]piperidin-4-yl]-1-(3-fluorophenyl)ethyl]cyclopentyl] carbamate has a molecular weight of 559.73 g/mol, XLogP of 4.75, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [(1S,2R)-2-[2-(azetidin-1-yl)-1-[1-[[1-(4-cyanophenyl)azetidin-3-yl]methyl]piperidin-4-yl]-1-(3-fluorophenyl)ethyl]cyclopentyl] carbamate is sourced from PubChem (CID 175146430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).