N-[1-[1-(3-fluorobenzoyl)piperidin-4-yl]-2-oxo-2-piperidin-1-ylethyl]-1,3-benzodioxole-5-carboxamide

C27H30FN3O5 — CID 46019879

About N-[1-[1-(3-fluorobenzoyl)piperidin-4-yl]-2-oxo-2-piperidin-1-ylethyl]-1,3-benzodioxole-5-carboxamide

N-[1-[1-(3-fluorobenzoyl)piperidin-4-yl]-2-oxo-2-piperidin-1-ylethyl]-1,3-benzodioxole-5-carboxamide (PubChem CID 46019879) has the molecular formula C27H30FN3O5 and a molecular weight of 495.55 g/mol. Its IUPAC name is N-[1-[1-(3-fluorobenzoyl)piperidin-4-yl]-2-oxo-2-piperidin-1-ylethyl]-1,3-benzodioxole-5-carboxamide.

Molecular Properties

• Compound Name: N-[1-[1-(3-fluorobenzoyl)piperidin-4-yl]-2-oxo-2-piperidin-1-ylethyl]-1,3-benzodioxole-5-carboxamide
• PubChem CID: 46019879
• Molecular Formula: C27H30FN3O5
• Molecular Weight: 495.55 g/mol
• Exact Mass: 495.22
• IUPAC Name: N-[1-[1-(3-fluorobenzoyl)piperidin-4-yl]-2-oxo-2-piperidin-1-ylethyl]-1,3-benzodioxole-5-carboxamide
• SMILES: O=C(NC(C(=O)N1CCCCC1)C1CCN(C(=O)c2cccc(F)c2)CC1)c1ccc2c(c1)OCO2
• InChI: InChI=1S/C27H30FN3O5/c28-21-6-4-5-20(15-21)26(33)31-13-9-18(10-14-31)24(27(34)30-11-2-1-3-12-30)29-25(32)19-7-8-22-23(16-19)36-17-35-22/h4-8,15-16,18,24H,1-3,9-14,17H2,(H,29,32)
• InChIKey: YXXLCHUZUMPGMF-UHFFFAOYSA-N
• XLogP: 3.22
• TPSA: 88.18 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	495.55
LogP ≤ 5	3.22
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of N-[1-[1-(3-fluorobenzoyl)piperidin-4-yl]-2-oxo-2-piperidin-1-ylethyl]-1,3-benzodioxole-5-carboxamide?

The IUPAC name of N-[1-[1-(3-fluorobenzoyl)piperidin-4-yl]-2-oxo-2-piperidin-1-ylethyl]-1,3-benzodioxole-5-carboxamide (CID 46019879) is N-[1-[1-(3-fluorobenzoyl)piperidin-4-yl]-2-oxo-2-piperidin-1-ylethyl]-1,3-benzodioxole-5-carboxamide.

What is the SMILES notation for N-[1-[1-(3-fluorobenzoyl)piperidin-4-yl]-2-oxo-2-piperidin-1-ylethyl]-1,3-benzodioxole-5-carboxamide?

The canonical SMILES for N-[1-[1-(3-fluorobenzoyl)piperidin-4-yl]-2-oxo-2-piperidin-1-ylethyl]-1,3-benzodioxole-5-carboxamide is O=C(NC(C(=O)N1CCCCC1)C1CCN(C(=O)c2cccc(F)c2)CC1)c1ccc2c(c1)OCO2.

What is the InChIKey of N-[1-[1-(3-fluorobenzoyl)piperidin-4-yl]-2-oxo-2-piperidin-1-ylethyl]-1,3-benzodioxole-5-carboxamide?

The InChIKey is YXXLCHUZUMPGMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30FN3O5/c28-21-6-4-5-20(15-21)26(33)31-13-9-18(10-14-31)24(27(34)30-11-2-1-3-12-30)29-25(32)19-7-8-22-23(16-19)36-17-35-22/h4-8,15-16,18,24H,1-3,9-14,17H2,(H,29,32).

What are the key properties of N-[1-[1-(3-fluorobenzoyl)piperidin-4-yl]-2-oxo-2-piperidin-1-ylethyl]-1,3-benzodioxole-5-carboxamide?

N-[1-[1-(3-fluorobenzoyl)piperidin-4-yl]-2-oxo-2-piperidin-1-ylethyl]-1,3-benzodioxole-5-carboxamide has a molecular weight of 495.55 g/mol, XLogP of 3.22, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-[1-(3-fluorobenzoyl)piperidin-4-yl]-2-oxo-2-piperidin-1-ylethyl]-1,3-benzodioxole-5-carboxamide is sourced from PubChem (CID 46019879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).