N-[2-[1-[(2,4-difluorophenyl)methyl]piperidin-4-yl]pyrazol-3-yl]-1,3-benzodioxole-5-carboxamide

C23H22F2N4O3 — CID 25461156

About N-[2-[1-[(2,4-difluorophenyl)methyl]piperidin-4-yl]pyrazol-3-yl]-1,3-benzodioxole-5-carboxamide

N-[2-[1-[(2,4-difluorophenyl)methyl]piperidin-4-yl]pyrazol-3-yl]-1,3-benzodioxole-5-carboxamide (PubChem CID 25461156) has the molecular formula C23H22F2N4O3 and a molecular weight of 440.45 g/mol. Its IUPAC name is N-[2-[1-[(2,4-difluorophenyl)methyl]piperidin-4-yl]pyrazol-3-yl]-1,3-benzodioxole-5-carboxamide.

Molecular Properties

• Compound Name: N-[2-[1-[(2,4-difluorophenyl)methyl]piperidin-4-yl]pyrazol-3-yl]-1,3-benzodioxole-5-carboxamide
• PubChem CID: 25461156
• Molecular Formula: C23H22F2N4O3
• Molecular Weight: 440.45 g/mol
• Exact Mass: 440.17
• IUPAC Name: N-[2-[1-[(2,4-difluorophenyl)methyl]piperidin-4-yl]pyrazol-3-yl]-1,3-benzodioxole-5-carboxamide
• SMILES: O=C(Nc1ccnn1C1CCN(Cc2ccc(F)cc2F)CC1)c1ccc2c(c1)OCO2
• InChI: InChI=1S/C23H22F2N4O3/c24-17-3-1-16(19(25)12-17)13-28-9-6-18(7-10-28)29-22(5-8-26-29)27-23(30)15-2-4-20-21(11-15)32-14-31-20/h1-5,8,11-12,18H,6-7,9-10,13-14H2,(H,27,30)
• InChIKey: UTOZIQKJDDXFFE-UHFFFAOYSA-N
• XLogP: 3.98
• TPSA: 68.62 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	440.45
LogP ≤ 5	3.98
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-[2-[1-[(2,4-difluorophenyl)methyl]piperidin-4-yl]pyrazol-3-yl]-1,3-benzodioxole-5-carboxamide?

The IUPAC name of N-[2-[1-[(2,4-difluorophenyl)methyl]piperidin-4-yl]pyrazol-3-yl]-1,3-benzodioxole-5-carboxamide (CID 25461156) is N-[2-[1-[(2,4-difluorophenyl)methyl]piperidin-4-yl]pyrazol-3-yl]-1,3-benzodioxole-5-carboxamide.

What is the SMILES notation for N-[2-[1-[(2,4-difluorophenyl)methyl]piperidin-4-yl]pyrazol-3-yl]-1,3-benzodioxole-5-carboxamide?

The canonical SMILES for N-[2-[1-[(2,4-difluorophenyl)methyl]piperidin-4-yl]pyrazol-3-yl]-1,3-benzodioxole-5-carboxamide is O=C(Nc1ccnn1C1CCN(Cc2ccc(F)cc2F)CC1)c1ccc2c(c1)OCO2.

What is the InChIKey of N-[2-[1-[(2,4-difluorophenyl)methyl]piperidin-4-yl]pyrazol-3-yl]-1,3-benzodioxole-5-carboxamide?

The InChIKey is UTOZIQKJDDXFFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22F2N4O3/c24-17-3-1-16(19(25)12-17)13-28-9-6-18(7-10-28)29-22(5-8-26-29)27-23(30)15-2-4-20-21(11-15)32-14-31-20/h1-5,8,11-12,18H,6-7,9-10,13-14H2,(H,27,30).

What are the key properties of N-[2-[1-[(2,4-difluorophenyl)methyl]piperidin-4-yl]pyrazol-3-yl]-1,3-benzodioxole-5-carboxamide?

N-[2-[1-[(2,4-difluorophenyl)methyl]piperidin-4-yl]pyrazol-3-yl]-1,3-benzodioxole-5-carboxamide has a molecular weight of 440.45 g/mol, XLogP of 3.98, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[1-[(2,4-difluorophenyl)methyl]piperidin-4-yl]pyrazol-3-yl]-1,3-benzodioxole-5-carboxamide is sourced from PubChem (CID 25461156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).