tert-butyl N-[(2S)-4-[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]-1-(1,3-dihydroisoindol-2-yl)-1,4-dioxobutan-2-yl]carbamate

C28H34ClFN4O4 — CID 53465684

About tert-butyl N-[(2S)-4-[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]-1-(1,3-dihydroisoindol-2-yl)-1,4-dioxobutan-2-yl]carbamate

tert-butyl N-[(2S)-4-[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]-1-(1,3-dihydroisoindol-2-yl)-1,4-dioxobutan-2-yl]carbamate (PubChem CID 53465684) has the molecular formula C28H34ClFN4O4 and a molecular weight of 545.06 g/mol. Its IUPAC name is tert-butyl N-[(2S)-4-[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]-1-(1,3-dihydroisoindol-2-yl)-1,4-dioxobutan-2-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[(2S)-4-[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]-1-(1,3-dihydroisoindol-2-yl)-1,4-dioxobutan-2-yl]carbamate
• PubChem CID: 53465684
• Molecular Formula: C28H34ClFN4O4
• Molecular Weight: 545.06 g/mol
• Exact Mass: 544.23
• IUPAC Name: tert-butyl N-[(2S)-4-[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]-1-(1,3-dihydroisoindol-2-yl)-1,4-dioxobutan-2-yl]carbamate
• SMILES: CC(C)(C)OC(=O)N[C@@H](CC(=O)N1CCN(Cc2c(F)cccc2Cl)CC1)C(=O)N1Cc2ccccc2C1
• InChI: InChI=1S/C28H34ClFN4O4/c1-28(2,3)38-27(37)31-24(26(36)34-16-19-7-4-5-8-20(19)17-34)15-25(35)33-13-11-32(12-14-33)18-21-22(29)9-6-10-23(21)30/h4-10,24H,11-18H2,1-3H3,(H,31,37)/t24-/m0/s1
• InChIKey: UHJXCLYOXGETNB-DEOSSOPVSA-N
• XLogP: 3.95
• TPSA: 82.19 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	545.06
LogP ≤ 5	3.95
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2S)-4-[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]-1-(1,3-dihydroisoindol-2-yl)-1,4-dioxobutan-2-yl]carbamate?

The IUPAC name of tert-butyl N-[(2S)-4-[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]-1-(1,3-dihydroisoindol-2-yl)-1,4-dioxobutan-2-yl]carbamate (CID 53465684) is tert-butyl N-[(2S)-4-[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]-1-(1,3-dihydroisoindol-2-yl)-1,4-dioxobutan-2-yl]carbamate.

What is the SMILES notation for tert-butyl N-[(2S)-4-[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]-1-(1,3-dihydroisoindol-2-yl)-1,4-dioxobutan-2-yl]carbamate?

The canonical SMILES for tert-butyl N-[(2S)-4-[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]-1-(1,3-dihydroisoindol-2-yl)-1,4-dioxobutan-2-yl]carbamate is CC(C)(C)OC(=O)N[C@@H](CC(=O)N1CCN(Cc2c(F)cccc2Cl)CC1)C(=O)N1Cc2ccccc2C1.

What is the InChIKey of tert-butyl N-[(2S)-4-[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]-1-(1,3-dihydroisoindol-2-yl)-1,4-dioxobutan-2-yl]carbamate?

The InChIKey is UHJXCLYOXGETNB-DEOSSOPVSA-N. The full InChI is InChI=1S/C28H34ClFN4O4/c1-28(2,3)38-27(37)31-24(26(36)34-16-19-7-4-5-8-20(19)17-34)15-25(35)33-13-11-32(12-14-33)18-21-22(29)9-6-10-23(21)30/h4-10,24H,11-18H2,1-3H3,(H,31,37)/t24-/m0/s1.

What are the key properties of tert-butyl N-[(2S)-4-[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]-1-(1,3-dihydroisoindol-2-yl)-1,4-dioxobutan-2-yl]carbamate?

tert-butyl N-[(2S)-4-[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]-1-(1,3-dihydroisoindol-2-yl)-1,4-dioxobutan-2-yl]carbamate has a molecular weight of 545.06 g/mol, XLogP of 3.95, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[(2S)-4-[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]-1-(1,3-dihydroisoindol-2-yl)-1,4-dioxobutan-2-yl]carbamate is sourced from PubChem (CID 53465684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).