(3R)-6-[1-(1-acetylpiperidin-4-yl)-1-hydroxyethyl]-3-(4-chlorophenyl)-2-[(5-chloro-2-pyridinyl)methyl]-4-fluoro-3-(2-hydroxyethoxy)isoindol-1-one

C31H32Cl2FN3O5 — CID 135282639

About (3R)-6-[1-(1-acetylpiperidin-4-yl)-1-hydroxyethyl]-3-(4-chlorophenyl)-2-[(5-chloro-2-pyridinyl)methyl]-4-fluoro-3-(2-hydroxyethoxy)isoindol-1-one

(3R)-6-[1-(1-acetylpiperidin-4-yl)-1-hydroxyethyl]-3-(4-chlorophenyl)-2-[(5-chloro-2-pyridinyl)methyl]-4-fluoro-3-(2-hydroxyethoxy)isoindol-1-one (PubChem CID 135282639) has the molecular formula C31H32Cl2FN3O5 and a molecular weight of 616.52 g/mol. Its IUPAC name is (3R)-6-[1-(1-acetylpiperidin-4-yl)-1-hydroxyethyl]-3-(4-chlorophenyl)-2-[(5-chloro-2-pyridinyl)methyl]-4-fluoro-3-(2-hydroxyethoxy)isoindol-1-one.

Molecular Properties

• Compound Name: (3R)-6-[1-(1-acetylpiperidin-4-yl)-1-hydroxyethyl]-3-(4-chlorophenyl)-2-[(5-chloro-2-pyridinyl)methyl]-4-fluoro-3-(2-hydroxyethoxy)isoindol-1-one
• PubChem CID: 135282639
• Molecular Formula: C31H32Cl2FN3O5
• Molecular Weight: 616.52 g/mol
• Exact Mass: 615.17
• IUPAC Name: (3R)-6-[1-(1-acetylpiperidin-4-yl)-1-hydroxyethyl]-3-(4-chlorophenyl)-2-[(5-chloro-2-pyridinyl)methyl]-4-fluoro-3-(2-hydroxyethoxy)isoindol-1-one
• SMILES: CC(=O)N1CCC(C(C)(O)c2cc(F)c3c(c2)C(=O)N(Cc2ccc(Cl)cn2)[C@@]3(OCCO)c2ccc(Cl)cc2)CC1
• InChI: InChI=1S/C31H32Cl2FN3O5/c1-19(39)36-11-9-20(10-12-36)30(2,41)22-15-26-28(27(34)16-22)31(42-14-13-38,21-3-5-23(32)6-4-21)37(29(26)40)18-25-8-7-24(33)17-35-25/h3-8,15-17,20,38,41H,9-14,18H2,1-2H3/t30?,31-/m1/s1
• InChIKey: CXOYTFMILJYYKW-NLIBRCFJSA-N
• XLogP: 4.86
• TPSA: 103.20 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	616.52
LogP ≤ 5	4.86
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (3R)-6-[1-(1-acetylpiperidin-4-yl)-1-hydroxyethyl]-3-(4-chlorophenyl)-2-[(5-chloro-2-pyridinyl)methyl]-4-fluoro-3-(2-hydroxyethoxy)isoindol-1-one?

The IUPAC name of (3R)-6-[1-(1-acetylpiperidin-4-yl)-1-hydroxyethyl]-3-(4-chlorophenyl)-2-[(5-chloro-2-pyridinyl)methyl]-4-fluoro-3-(2-hydroxyethoxy)isoindol-1-one (CID 135282639) is (3R)-6-[1-(1-acetylpiperidin-4-yl)-1-hydroxyethyl]-3-(4-chlorophenyl)-2-[(5-chloro-2-pyridinyl)methyl]-4-fluoro-3-(2-hydroxyethoxy)isoindol-1-one.

What is the SMILES notation for (3R)-6-[1-(1-acetylpiperidin-4-yl)-1-hydroxyethyl]-3-(4-chlorophenyl)-2-[(5-chloro-2-pyridinyl)methyl]-4-fluoro-3-(2-hydroxyethoxy)isoindol-1-one?

The canonical SMILES for (3R)-6-[1-(1-acetylpiperidin-4-yl)-1-hydroxyethyl]-3-(4-chlorophenyl)-2-[(5-chloro-2-pyridinyl)methyl]-4-fluoro-3-(2-hydroxyethoxy)isoindol-1-one is CC(=O)N1CCC(C(C)(O)c2cc(F)c3c(c2)C(=O)N(Cc2ccc(Cl)cn2)[C@@]3(OCCO)c2ccc(Cl)cc2)CC1.

What is the InChIKey of (3R)-6-[1-(1-acetylpiperidin-4-yl)-1-hydroxyethyl]-3-(4-chlorophenyl)-2-[(5-chloro-2-pyridinyl)methyl]-4-fluoro-3-(2-hydroxyethoxy)isoindol-1-one?

The InChIKey is CXOYTFMILJYYKW-NLIBRCFJSA-N. The full InChI is InChI=1S/C31H32Cl2FN3O5/c1-19(39)36-11-9-20(10-12-36)30(2,41)22-15-26-28(27(34)16-22)31(42-14-13-38,21-3-5-23(32)6-4-21)37(29(26)40)18-25-8-7-24(33)17-35-25/h3-8,15-17,20,38,41H,9-14,18H2,1-2H3/t30?,31-/m1/s1.

What are the key properties of (3R)-6-[1-(1-acetylpiperidin-4-yl)-1-hydroxyethyl]-3-(4-chlorophenyl)-2-[(5-chloro-2-pyridinyl)methyl]-4-fluoro-3-(2-hydroxyethoxy)isoindol-1-one?

(3R)-6-[1-(1-acetylpiperidin-4-yl)-1-hydroxyethyl]-3-(4-chlorophenyl)-2-[(5-chloro-2-pyridinyl)methyl]-4-fluoro-3-(2-hydroxyethoxy)isoindol-1-one has a molecular weight of 616.52 g/mol, XLogP of 4.86, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (3R)-6-[1-(1-acetylpiperidin-4-yl)-1-hydroxyethyl]-3-(4-chlorophenyl)-2-[(5-chloro-2-pyridinyl)methyl]-4-fluoro-3-(2-hydroxyethoxy)isoindol-1-one is sourced from PubChem (CID 135282639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).