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

C31H39FN4O2 — CID 166724101

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

[(1S,2R)-2-[1-[1-[[1-(4-cyanophenyl)azetidin-3-yl]methyl]piperidin-4-yl]-1-(3-fluorophenyl)ethyl]cyclopentyl] N-methylcarbamate (PubChem CID 166724101) has the molecular formula C31H39FN4O2 and a molecular weight of 518.68 g/mol. Its IUPAC name is [(1S,2R)-2-[1-[1-[[1-(4-cyanophenyl)azetidin-3-yl]methyl]piperidin-4-yl]-1-(3-fluorophenyl)ethyl]cyclopentyl] N-methylcarbamate.

Molecular Properties

• Compound Name: [(1S,2R)-2-[1-[1-[[1-(4-cyanophenyl)azetidin-3-yl]methyl]piperidin-4-yl]-1-(3-fluorophenyl)ethyl]cyclopentyl] N-methylcarbamate
• PubChem CID: 166724101
• Molecular Formula: C31H39FN4O2
• Molecular Weight: 518.68 g/mol
• Exact Mass: 518.31
• IUPAC Name: [(1S,2R)-2-[1-[1-[[1-(4-cyanophenyl)azetidin-3-yl]methyl]piperidin-4-yl]-1-(3-fluorophenyl)ethyl]cyclopentyl] N-methylcarbamate
• SMILES: CNC(=O)O[C@H]1CCC[C@@H]1C(C)(c1cccc(F)c1)C1CCN(CC2CN(c3ccc(C#N)cc3)C2)CC1
• InChI: InChI=1S/C31H39FN4O2/c1-31(25-5-3-6-26(32)17-25,28-7-4-8-29(28)38-30(37)34-2)24-13-15-35(16-14-24)19-23-20-36(21-23)27-11-9-22(18-33)10-12-27/h3,5-6,9-12,17,23-24,28-29H,4,7-8,13-16,19-21H2,1-2H3,(H,34,37)/t28-,29-,31?/m0/s1
• InChIKey: ORMORKADEHJLLE-MYABOAQRSA-N
• XLogP: 5.33
• TPSA: 68.60 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	518.68
LogP ≤ 5	5.33
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of [(1S,2R)-2-[1-[1-[[1-(4-cyanophenyl)azetidin-3-yl]methyl]piperidin-4-yl]-1-(3-fluorophenyl)ethyl]cyclopentyl] N-methylcarbamate (CID 166724101) is [(1S,2R)-2-[1-[1-[[1-(4-cyanophenyl)azetidin-3-yl]methyl]piperidin-4-yl]-1-(3-fluorophenyl)ethyl]cyclopentyl] N-methylcarbamate.

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

The canonical SMILES for [(1S,2R)-2-[1-[1-[[1-(4-cyanophenyl)azetidin-3-yl]methyl]piperidin-4-yl]-1-(3-fluorophenyl)ethyl]cyclopentyl] N-methylcarbamate is CNC(=O)O[C@H]1CCC[C@@H]1C(C)(c1cccc(F)c1)C1CCN(CC2CN(c3ccc(C#N)cc3)C2)CC1.

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

The InChIKey is ORMORKADEHJLLE-MYABOAQRSA-N. The full InChI is InChI=1S/C31H39FN4O2/c1-31(25-5-3-6-26(32)17-25,28-7-4-8-29(28)38-30(37)34-2)24-13-15-35(16-14-24)19-23-20-36(21-23)27-11-9-22(18-33)10-12-27/h3,5-6,9-12,17,23-24,28-29H,4,7-8,13-16,19-21H2,1-2H3,(H,34,37)/t28-,29-,31?/m0/s1.

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

[(1S,2R)-2-[1-[1-[[1-(4-cyanophenyl)azetidin-3-yl]methyl]piperidin-4-yl]-1-(3-fluorophenyl)ethyl]cyclopentyl] N-methylcarbamate has a molecular weight of 518.68 g/mol, XLogP of 5.33, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [(1S,2R)-2-[1-[1-[[1-(4-cyanophenyl)azetidin-3-yl]methyl]piperidin-4-yl]-1-(3-fluorophenyl)ethyl]cyclopentyl] N-methylcarbamate is sourced from PubChem (CID 166724101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).