N-[3-(4-chlorophenyl)-1-[4-[2-(diethylamino)-1-(2-fluorophenyl)ethyl]piperazin-1-yl]-1-oxopropan-2-yl]-2-(1-methyl-2,3-dihydroisoindol-1-yl)acetamide

C36H45ClFN5O2 — CID 58786459

About N-[3-(4-chlorophenyl)-1-[4-[2-(diethylamino)-1-(2-fluorophenyl)ethyl]piperazin-1-yl]-1-oxopropan-2-yl]-2-(1-methyl-2,3-dihydroisoindol-1-yl)acetamide

N-[3-(4-chlorophenyl)-1-[4-[2-(diethylamino)-1-(2-fluorophenyl)ethyl]piperazin-1-yl]-1-oxopropan-2-yl]-2-(1-methyl-2,3-dihydroisoindol-1-yl)acetamide (PubChem CID 58786459) has the molecular formula C36H45ClFN5O2 and a molecular weight of 634.24 g/mol. Its IUPAC name is N-[3-(4-chlorophenyl)-1-[4-[2-(diethylamino)-1-(2-fluorophenyl)ethyl]piperazin-1-yl]-1-oxopropan-2-yl]-2-(1-methyl-2,3-dihydroisoindol-1-yl)acetamide.

Molecular Properties

• Compound Name: N-[3-(4-chlorophenyl)-1-[4-[2-(diethylamino)-1-(2-fluorophenyl)ethyl]piperazin-1-yl]-1-oxopropan-2-yl]-2-(1-methyl-2,3-dihydroisoindol-1-yl)acetamide
• PubChem CID: 58786459
• Molecular Formula: C36H45ClFN5O2
• Molecular Weight: 634.24 g/mol
• Exact Mass: 633.32
• IUPAC Name: N-[3-(4-chlorophenyl)-1-[4-[2-(diethylamino)-1-(2-fluorophenyl)ethyl]piperazin-1-yl]-1-oxopropan-2-yl]-2-(1-methyl-2,3-dihydroisoindol-1-yl)acetamide
• SMILES: CCN(CC)CC(c1ccccc1F)N1CCN(C(=O)C(Cc2ccc(Cl)cc2)NC(=O)CC2(C)NCc3ccccc32)CC1
• InChI: InChI=1S/C36H45ClFN5O2/c1-4-41(5-2)25-33(29-11-7-9-13-31(29)38)42-18-20-43(21-19-42)35(45)32(22-26-14-16-28(37)17-15-26)40-34(44)23-36(3)30-12-8-6-10-27(30)24-39-36/h6-17,32-33,39H,4-5,18-25H2,1-3H3,(H,40,44)
• InChIKey: XEJWRNRUPWQYOB-UHFFFAOYSA-N
• XLogP: 5.14
• TPSA: 67.92 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 12
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	634.24
LogP ≤ 5	5.14
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of N-[3-(4-chlorophenyl)-1-[4-[2-(diethylamino)-1-(2-fluorophenyl)ethyl]piperazin-1-yl]-1-oxopropan-2-yl]-2-(1-methyl-2,3-dihydroisoindol-1-yl)acetamide?

The IUPAC name of N-[3-(4-chlorophenyl)-1-[4-[2-(diethylamino)-1-(2-fluorophenyl)ethyl]piperazin-1-yl]-1-oxopropan-2-yl]-2-(1-methyl-2,3-dihydroisoindol-1-yl)acetamide (CID 58786459) is N-[3-(4-chlorophenyl)-1-[4-[2-(diethylamino)-1-(2-fluorophenyl)ethyl]piperazin-1-yl]-1-oxopropan-2-yl]-2-(1-methyl-2,3-dihydroisoindol-1-yl)acetamide.

What is the SMILES notation for N-[3-(4-chlorophenyl)-1-[4-[2-(diethylamino)-1-(2-fluorophenyl)ethyl]piperazin-1-yl]-1-oxopropan-2-yl]-2-(1-methyl-2,3-dihydroisoindol-1-yl)acetamide?

The canonical SMILES for N-[3-(4-chlorophenyl)-1-[4-[2-(diethylamino)-1-(2-fluorophenyl)ethyl]piperazin-1-yl]-1-oxopropan-2-yl]-2-(1-methyl-2,3-dihydroisoindol-1-yl)acetamide is CCN(CC)CC(c1ccccc1F)N1CCN(C(=O)C(Cc2ccc(Cl)cc2)NC(=O)CC2(C)NCc3ccccc32)CC1.

What is the InChIKey of N-[3-(4-chlorophenyl)-1-[4-[2-(diethylamino)-1-(2-fluorophenyl)ethyl]piperazin-1-yl]-1-oxopropan-2-yl]-2-(1-methyl-2,3-dihydroisoindol-1-yl)acetamide?

The InChIKey is XEJWRNRUPWQYOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H45ClFN5O2/c1-4-41(5-2)25-33(29-11-7-9-13-31(29)38)42-18-20-43(21-19-42)35(45)32(22-26-14-16-28(37)17-15-26)40-34(44)23-36(3)30-12-8-6-10-27(30)24-39-36/h6-17,32-33,39H,4-5,18-25H2,1-3H3,(H,40,44).

What are the key properties of N-[3-(4-chlorophenyl)-1-[4-[2-(diethylamino)-1-(2-fluorophenyl)ethyl]piperazin-1-yl]-1-oxopropan-2-yl]-2-(1-methyl-2,3-dihydroisoindol-1-yl)acetamide?

N-[3-(4-chlorophenyl)-1-[4-[2-(diethylamino)-1-(2-fluorophenyl)ethyl]piperazin-1-yl]-1-oxopropan-2-yl]-2-(1-methyl-2,3-dihydroisoindol-1-yl)acetamide has a molecular weight of 634.24 g/mol, XLogP of 5.14, 12 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-(4-chlorophenyl)-1-[4-[2-(diethylamino)-1-(2-fluorophenyl)ethyl]piperazin-1-yl]-1-oxopropan-2-yl]-2-(1-methyl-2,3-dihydroisoindol-1-yl)acetamide is sourced from PubChem (CID 58786459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).