1-[(2,3-difluorophenyl)methyl]-3-hydroxy-3-[(1,4,5,6-tetrahydrocyclopenta[d]pyrazol-3-ylmethylamino)methyl]piperidin-2-one

C20H24F2N4O2 — CID 45204687

About 1-[(2,3-difluorophenyl)methyl]-3-hydroxy-3-[(1,4,5,6-tetrahydrocyclopenta[d]pyrazol-3-ylmethylamino)methyl]piperidin-2-one

1-[(2,3-difluorophenyl)methyl]-3-hydroxy-3-[(1,4,5,6-tetrahydrocyclopenta[d]pyrazol-3-ylmethylamino)methyl]piperidin-2-one (PubChem CID 45204687) has the molecular formula C20H24F2N4O2 and a molecular weight of 390.43 g/mol. Its IUPAC name is 1-[(2,3-difluorophenyl)methyl]-3-hydroxy-3-[(1,4,5,6-tetrahydrocyclopenta[d]pyrazol-3-ylmethylamino)methyl]piperidin-2-one.

Molecular Properties

• Compound Name: 1-[(2,3-difluorophenyl)methyl]-3-hydroxy-3-[(1,4,5,6-tetrahydrocyclopenta[d]pyrazol-3-ylmethylamino)methyl]piperidin-2-one
• PubChem CID: 45204687
• Molecular Formula: C20H24F2N4O2
• Molecular Weight: 390.43 g/mol
• Exact Mass: 390.19
• IUPAC Name: 1-[(2,3-difluorophenyl)methyl]-3-hydroxy-3-[(1,4,5,6-tetrahydrocyclopenta[d]pyrazol-3-ylmethylamino)methyl]piperidin-2-one
• SMILES: O=C1N(Cc2cccc(F)c2F)CCCC1(O)CNCc1n[nH]c2c1CCC2
• InChI: InChI=1S/C20H24F2N4O2/c21-15-6-1-4-13(18(15)22)11-26-9-3-8-20(28,19(26)27)12-23-10-17-14-5-2-7-16(14)24-25-17/h1,4,6,23,28H,2-3,5,7-12H2,(H,24,25)
• InChIKey: OZJJVMKQXRVQMM-UHFFFAOYSA-N
• XLogP: 1.82
• TPSA: 81.25 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	390.43
LogP ≤ 5	1.82
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 1-[(2,3-difluorophenyl)methyl]-3-hydroxy-3-[(1,4,5,6-tetrahydrocyclopenta[d]pyrazol-3-ylmethylamino)methyl]piperidin-2-one?

The IUPAC name of 1-[(2,3-difluorophenyl)methyl]-3-hydroxy-3-[(1,4,5,6-tetrahydrocyclopenta[d]pyrazol-3-ylmethylamino)methyl]piperidin-2-one (CID 45204687) is 1-[(2,3-difluorophenyl)methyl]-3-hydroxy-3-[(1,4,5,6-tetrahydrocyclopenta[d]pyrazol-3-ylmethylamino)methyl]piperidin-2-one.

What is the SMILES notation for 1-[(2,3-difluorophenyl)methyl]-3-hydroxy-3-[(1,4,5,6-tetrahydrocyclopenta[d]pyrazol-3-ylmethylamino)methyl]piperidin-2-one?

The canonical SMILES for 1-[(2,3-difluorophenyl)methyl]-3-hydroxy-3-[(1,4,5,6-tetrahydrocyclopenta[d]pyrazol-3-ylmethylamino)methyl]piperidin-2-one is O=C1N(Cc2cccc(F)c2F)CCCC1(O)CNCc1n[nH]c2c1CCC2.

What is the InChIKey of 1-[(2,3-difluorophenyl)methyl]-3-hydroxy-3-[(1,4,5,6-tetrahydrocyclopenta[d]pyrazol-3-ylmethylamino)methyl]piperidin-2-one?

The InChIKey is OZJJVMKQXRVQMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24F2N4O2/c21-15-6-1-4-13(18(15)22)11-26-9-3-8-20(28,19(26)27)12-23-10-17-14-5-2-7-16(14)24-25-17/h1,4,6,23,28H,2-3,5,7-12H2,(H,24,25).

What are the key properties of 1-[(2,3-difluorophenyl)methyl]-3-hydroxy-3-[(1,4,5,6-tetrahydrocyclopenta[d]pyrazol-3-ylmethylamino)methyl]piperidin-2-one?

1-[(2,3-difluorophenyl)methyl]-3-hydroxy-3-[(1,4,5,6-tetrahydrocyclopenta[d]pyrazol-3-ylmethylamino)methyl]piperidin-2-one has a molecular weight of 390.43 g/mol, XLogP of 1.82, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(2,3-difluorophenyl)methyl]-3-hydroxy-3-[(1,4,5,6-tetrahydrocyclopenta[d]pyrazol-3-ylmethylamino)methyl]piperidin-2-one is sourced from PubChem (CID 45204687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).