N-[3-(2-chloro-5-fluorophenyl)-6-(4-methyl-5-oxopiperazin-2-yl)-1-oxo-2,3-dihydroisoindol-4-yl]-3-fluoro-5-(trifluoromethyl)benzamide

C27H20ClF5N4O3 — CID 176618884

About N-[3-(2-chloro-5-fluorophenyl)-6-(4-methyl-5-oxopiperazin-2-yl)-1-oxo-2,3-dihydroisoindol-4-yl]-3-fluoro-5-(trifluoromethyl)benzamide

N-[3-(2-chloro-5-fluorophenyl)-6-(4-methyl-5-oxopiperazin-2-yl)-1-oxo-2,3-dihydroisoindol-4-yl]-3-fluoro-5-(trifluoromethyl)benzamide (PubChem CID 176618884) has the molecular formula C27H20ClF5N4O3 and a molecular weight of 578.93 g/mol. Its IUPAC name is N-[3-(2-chloro-5-fluorophenyl)-6-(4-methyl-5-oxopiperazin-2-yl)-1-oxo-2,3-dihydroisoindol-4-yl]-3-fluoro-5-(trifluoromethyl)benzamide.

Molecular Properties

• Compound Name: N-[3-(2-chloro-5-fluorophenyl)-6-(4-methyl-5-oxopiperazin-2-yl)-1-oxo-2,3-dihydroisoindol-4-yl]-3-fluoro-5-(trifluoromethyl)benzamide
• PubChem CID: 176618884
• Molecular Formula: C27H20ClF5N4O3
• Molecular Weight: 578.93 g/mol
• Exact Mass: 578.11
• IUPAC Name: N-[3-(2-chloro-5-fluorophenyl)-6-(4-methyl-5-oxopiperazin-2-yl)-1-oxo-2,3-dihydroisoindol-4-yl]-3-fluoro-5-(trifluoromethyl)benzamide
• SMILES: CN1CC(c2cc(NC(=O)c3cc(F)cc(C(F)(F)F)c3)c3c(c2)C(=O)NC3c2cc(F)ccc2Cl)NCC1=O
• InChI: InChI=1S/C27H20ClF5N4O3/c1-37-11-21(34-10-22(37)38)12-6-18-23(24(36-26(18)40)17-9-15(29)2-3-19(17)28)20(7-12)35-25(39)13-4-14(27(31,32)33)8-16(30)5-13/h2-9,21,24,34H,10-11H2,1H3,(H,35,39)(H,36,40)
• InChIKey: HEMQQRYNOUKHKA-UHFFFAOYSA-N
• XLogP: 4.82
• TPSA: 90.54 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	578.93
LogP ≤ 5	4.82
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of N-[3-(2-chloro-5-fluorophenyl)-6-(4-methyl-5-oxopiperazin-2-yl)-1-oxo-2,3-dihydroisoindol-4-yl]-3-fluoro-5-(trifluoromethyl)benzamide?

The IUPAC name of N-[3-(2-chloro-5-fluorophenyl)-6-(4-methyl-5-oxopiperazin-2-yl)-1-oxo-2,3-dihydroisoindol-4-yl]-3-fluoro-5-(trifluoromethyl)benzamide (CID 176618884) is N-[3-(2-chloro-5-fluorophenyl)-6-(4-methyl-5-oxopiperazin-2-yl)-1-oxo-2,3-dihydroisoindol-4-yl]-3-fluoro-5-(trifluoromethyl)benzamide.

What is the SMILES notation for N-[3-(2-chloro-5-fluorophenyl)-6-(4-methyl-5-oxopiperazin-2-yl)-1-oxo-2,3-dihydroisoindol-4-yl]-3-fluoro-5-(trifluoromethyl)benzamide?

The canonical SMILES for N-[3-(2-chloro-5-fluorophenyl)-6-(4-methyl-5-oxopiperazin-2-yl)-1-oxo-2,3-dihydroisoindol-4-yl]-3-fluoro-5-(trifluoromethyl)benzamide is CN1CC(c2cc(NC(=O)c3cc(F)cc(C(F)(F)F)c3)c3c(c2)C(=O)NC3c2cc(F)ccc2Cl)NCC1=O.

What is the InChIKey of N-[3-(2-chloro-5-fluorophenyl)-6-(4-methyl-5-oxopiperazin-2-yl)-1-oxo-2,3-dihydroisoindol-4-yl]-3-fluoro-5-(trifluoromethyl)benzamide?

The InChIKey is HEMQQRYNOUKHKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H20ClF5N4O3/c1-37-11-21(34-10-22(37)38)12-6-18-23(24(36-26(18)40)17-9-15(29)2-3-19(17)28)20(7-12)35-25(39)13-4-14(27(31,32)33)8-16(30)5-13/h2-9,21,24,34H,10-11H2,1H3,(H,35,39)(H,36,40).

What are the key properties of N-[3-(2-chloro-5-fluorophenyl)-6-(4-methyl-5-oxopiperazin-2-yl)-1-oxo-2,3-dihydroisoindol-4-yl]-3-fluoro-5-(trifluoromethyl)benzamide?

N-[3-(2-chloro-5-fluorophenyl)-6-(4-methyl-5-oxopiperazin-2-yl)-1-oxo-2,3-dihydroisoindol-4-yl]-3-fluoro-5-(trifluoromethyl)benzamide has a molecular weight of 578.93 g/mol, XLogP of 4.82, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-(2-chloro-5-fluorophenyl)-6-(4-methyl-5-oxopiperazin-2-yl)-1-oxo-2,3-dihydroisoindol-4-yl]-3-fluoro-5-(trifluoromethyl)benzamide is sourced from PubChem (CID 176618884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).