(5R,6S)-5-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbonyl]-6-(4-fluorophenyl)-1-(4-methoxyphenyl)piperidin-2-one

C31H32FN3O5 — CID 94850263

About (5R,6S)-5-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbonyl]-6-(4-fluorophenyl)-1-(4-methoxyphenyl)piperidin-2-one

(5R,6S)-5-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbonyl]-6-(4-fluorophenyl)-1-(4-methoxyphenyl)piperidin-2-one (PubChem CID 94850263) has the molecular formula C31H32FN3O5 and a molecular weight of 545.61 g/mol. Its IUPAC name is (5R,6S)-5-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbonyl]-6-(4-fluorophenyl)-1-(4-methoxyphenyl)piperidin-2-one.

Molecular Properties

• Compound Name: (5R,6S)-5-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbonyl]-6-(4-fluorophenyl)-1-(4-methoxyphenyl)piperidin-2-one
• PubChem CID: 94850263
• Molecular Formula: C31H32FN3O5
• Molecular Weight: 545.61 g/mol
• Exact Mass: 545.23
• IUPAC Name: (5R,6S)-5-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbonyl]-6-(4-fluorophenyl)-1-(4-methoxyphenyl)piperidin-2-one
• SMILES: COc1ccc(N2C(=O)CC[C@@H](C(=O)N3CCN(Cc4ccc5c(c4)OCO5)CC3)[C@H]2c2ccc(F)cc2)cc1
• InChI: InChI=1S/C31H32FN3O5/c1-38-25-9-7-24(8-10-25)35-29(36)13-11-26(30(35)22-3-5-23(32)6-4-22)31(37)34-16-14-33(15-17-34)19-21-2-12-27-28(18-21)40-20-39-27/h2-10,12,18,26,30H,11,13-17,19-20H2,1H3/t26-,30-/m1/s1
• InChIKey: UFLUIAKPNQCDGV-PDDLMNHVSA-N
• XLogP: 4.39
• TPSA: 71.55 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	545.61
LogP ≤ 5	4.39
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (5R,6S)-5-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbonyl]-6-(4-fluorophenyl)-1-(4-methoxyphenyl)piperidin-2-one?

The IUPAC name of (5R,6S)-5-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbonyl]-6-(4-fluorophenyl)-1-(4-methoxyphenyl)piperidin-2-one (CID 94850263) is (5R,6S)-5-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbonyl]-6-(4-fluorophenyl)-1-(4-methoxyphenyl)piperidin-2-one.

What is the SMILES notation for (5R,6S)-5-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbonyl]-6-(4-fluorophenyl)-1-(4-methoxyphenyl)piperidin-2-one?

The canonical SMILES for (5R,6S)-5-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbonyl]-6-(4-fluorophenyl)-1-(4-methoxyphenyl)piperidin-2-one is COc1ccc(N2C(=O)CC[C@@H](C(=O)N3CCN(Cc4ccc5c(c4)OCO5)CC3)[C@H]2c2ccc(F)cc2)cc1.

What is the InChIKey of (5R,6S)-5-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbonyl]-6-(4-fluorophenyl)-1-(4-methoxyphenyl)piperidin-2-one?

The InChIKey is UFLUIAKPNQCDGV-PDDLMNHVSA-N. The full InChI is InChI=1S/C31H32FN3O5/c1-38-25-9-7-24(8-10-25)35-29(36)13-11-26(30(35)22-3-5-23(32)6-4-22)31(37)34-16-14-33(15-17-34)19-21-2-12-27-28(18-21)40-20-39-27/h2-10,12,18,26,30H,11,13-17,19-20H2,1H3/t26-,30-/m1/s1.

What are the key properties of (5R,6S)-5-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbonyl]-6-(4-fluorophenyl)-1-(4-methoxyphenyl)piperidin-2-one?

(5R,6S)-5-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbonyl]-6-(4-fluorophenyl)-1-(4-methoxyphenyl)piperidin-2-one has a molecular weight of 545.61 g/mol, XLogP of 4.39, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (5R,6S)-5-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbonyl]-6-(4-fluorophenyl)-1-(4-methoxyphenyl)piperidin-2-one is sourced from PubChem (CID 94850263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).