2-[[4-[4-(1,3-benzodioxol-5-yl)phenyl]-1-cyclopentylpiperidin-4-yl]amino]-N-(3-chloro-4-fluorophenyl)acetamide

C31H33ClFN3O3 — CID 10175007

About 2-[[4-[4-(1,3-benzodioxol-5-yl)phenyl]-1-cyclopentylpiperidin-4-yl]amino]-N-(3-chloro-4-fluorophenyl)acetamide

2-[[4-[4-(1,3-benzodioxol-5-yl)phenyl]-1-cyclopentylpiperidin-4-yl]amino]-N-(3-chloro-4-fluorophenyl)acetamide (PubChem CID 10175007) has the molecular formula C31H33ClFN3O3 and a molecular weight of 550.07 g/mol. Its IUPAC name is 2-[[4-[4-(1,3-benzodioxol-5-yl)phenyl]-1-cyclopentylpiperidin-4-yl]amino]-N-(3-chloro-4-fluorophenyl)acetamide.

Molecular Properties

• Compound Name: 2-[[4-[4-(1,3-benzodioxol-5-yl)phenyl]-1-cyclopentylpiperidin-4-yl]amino]-N-(3-chloro-4-fluorophenyl)acetamide
• PubChem CID: 10175007
• Molecular Formula: C31H33ClFN3O3
• Molecular Weight: 550.07 g/mol
• Exact Mass: 549.22
• IUPAC Name: 2-[[4-[4-(1,3-benzodioxol-5-yl)phenyl]-1-cyclopentylpiperidin-4-yl]amino]-N-(3-chloro-4-fluorophenyl)acetamide
• SMILES: O=C(CNC1(c2ccc(-c3ccc4c(c3)OCO4)cc2)CCN(C2CCCC2)CC1)Nc1ccc(F)c(Cl)c1
• InChI: InChI=1S/C31H33ClFN3O3/c32-26-18-24(10-11-27(26)33)35-30(37)19-34-31(13-15-36(16-14-31)25-3-1-2-4-25)23-8-5-21(6-9-23)22-7-12-28-29(17-22)39-20-38-28/h5-12,17-18,25,34H,1-4,13-16,19-20H2,(H,35,37)
• InChIKey: HEPKLHDVZOSVAD-UHFFFAOYSA-N
• XLogP: 6.34
• TPSA: 62.83 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	550.07
LogP ≤ 5	6.34
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[4-(1,3-benzodioxol-5-yl)phenyl]-1-cyclopentylpiperidin-4-yl]amino]-N-(3-chloro-4-fluorophenyl)acetamide?

The IUPAC name of 2-[[4-[4-(1,3-benzodioxol-5-yl)phenyl]-1-cyclopentylpiperidin-4-yl]amino]-N-(3-chloro-4-fluorophenyl)acetamide (CID 10175007) is 2-[[4-[4-(1,3-benzodioxol-5-yl)phenyl]-1-cyclopentylpiperidin-4-yl]amino]-N-(3-chloro-4-fluorophenyl)acetamide.

What is the SMILES notation for 2-[[4-[4-(1,3-benzodioxol-5-yl)phenyl]-1-cyclopentylpiperidin-4-yl]amino]-N-(3-chloro-4-fluorophenyl)acetamide?

The canonical SMILES for 2-[[4-[4-(1,3-benzodioxol-5-yl)phenyl]-1-cyclopentylpiperidin-4-yl]amino]-N-(3-chloro-4-fluorophenyl)acetamide is O=C(CNC1(c2ccc(-c3ccc4c(c3)OCO4)cc2)CCN(C2CCCC2)CC1)Nc1ccc(F)c(Cl)c1.

What is the InChIKey of 2-[[4-[4-(1,3-benzodioxol-5-yl)phenyl]-1-cyclopentylpiperidin-4-yl]amino]-N-(3-chloro-4-fluorophenyl)acetamide?

The InChIKey is HEPKLHDVZOSVAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H33ClFN3O3/c32-26-18-24(10-11-27(26)33)35-30(37)19-34-31(13-15-36(16-14-31)25-3-1-2-4-25)23-8-5-21(6-9-23)22-7-12-28-29(17-22)39-20-38-28/h5-12,17-18,25,34H,1-4,13-16,19-20H2,(H,35,37).

What are the key properties of 2-[[4-[4-(1,3-benzodioxol-5-yl)phenyl]-1-cyclopentylpiperidin-4-yl]amino]-N-(3-chloro-4-fluorophenyl)acetamide?

2-[[4-[4-(1,3-benzodioxol-5-yl)phenyl]-1-cyclopentylpiperidin-4-yl]amino]-N-(3-chloro-4-fluorophenyl)acetamide has a molecular weight of 550.07 g/mol, XLogP of 6.34, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[4-[4-(1,3-benzodioxol-5-yl)phenyl]-1-cyclopentylpiperidin-4-yl]amino]-N-(3-chloro-4-fluorophenyl)acetamide is sourced from PubChem (CID 10175007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).