N-[6-(1-acetyl-1,6-diazaspiro[3.3]heptan-6-yl)-3-(2-chloro-5-fluorophenyl)-1-oxo-2,3-dihydroisoindol-4-yl]-3-fluoro-5-(trifluoromethyl)benzamide

C29H22ClF5N4O3 — CID 176619069

About N-[6-(1-acetyl-1,6-diazaspiro[3.3]heptan-6-yl)-3-(2-chloro-5-fluorophenyl)-1-oxo-2,3-dihydroisoindol-4-yl]-3-fluoro-5-(trifluoromethyl)benzamide

N-[6-(1-acetyl-1,6-diazaspiro[3.3]heptan-6-yl)-3-(2-chloro-5-fluorophenyl)-1-oxo-2,3-dihydroisoindol-4-yl]-3-fluoro-5-(trifluoromethyl)benzamide (PubChem CID 176619069) has the molecular formula C29H22ClF5N4O3 and a molecular weight of 604.96 g/mol. Its IUPAC name is N-[6-(1-acetyl-1,6-diazaspiro[3.3]heptan-6-yl)-3-(2-chloro-5-fluorophenyl)-1-oxo-2,3-dihydroisoindol-4-yl]-3-fluoro-5-(trifluoromethyl)benzamide.

Molecular Properties

• Compound Name: N-[6-(1-acetyl-1,6-diazaspiro[3.3]heptan-6-yl)-3-(2-chloro-5-fluorophenyl)-1-oxo-2,3-dihydroisoindol-4-yl]-3-fluoro-5-(trifluoromethyl)benzamide
• PubChem CID: 176619069
• Molecular Formula: C29H22ClF5N4O3
• Molecular Weight: 604.96 g/mol
• Exact Mass: 604.13
• IUPAC Name: N-[6-(1-acetyl-1,6-diazaspiro[3.3]heptan-6-yl)-3-(2-chloro-5-fluorophenyl)-1-oxo-2,3-dihydroisoindol-4-yl]-3-fluoro-5-(trifluoromethyl)benzamide
• SMILES: CC(=O)N1CCC12CN(c1cc(NC(=O)c3cc(F)cc(C(F)(F)F)c3)c3c(c1)C(=O)NC3c1cc(F)ccc1Cl)C2
• InChI: InChI=1S/C29H22ClF5N4O3/c1-14(40)39-5-4-28(39)12-38(13-28)19-10-21-24(25(37-27(21)42)20-9-17(31)2-3-22(20)30)23(11-19)36-26(41)15-6-16(29(33,34)35)8-18(32)7-15/h2-3,6-11,25H,4-5,12-13H2,1H3,(H,36,41)(H,37,42)
• InChIKey: DOSBBJSWPVMZFT-UHFFFAOYSA-N
• XLogP: 5.53
• TPSA: 81.75 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	604.96
LogP ≤ 5	5.53
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of N-[6-(1-acetyl-1,6-diazaspiro[3.3]heptan-6-yl)-3-(2-chloro-5-fluorophenyl)-1-oxo-2,3-dihydroisoindol-4-yl]-3-fluoro-5-(trifluoromethyl)benzamide?

The IUPAC name of N-[6-(1-acetyl-1,6-diazaspiro[3.3]heptan-6-yl)-3-(2-chloro-5-fluorophenyl)-1-oxo-2,3-dihydroisoindol-4-yl]-3-fluoro-5-(trifluoromethyl)benzamide (CID 176619069) is N-[6-(1-acetyl-1,6-diazaspiro[3.3]heptan-6-yl)-3-(2-chloro-5-fluorophenyl)-1-oxo-2,3-dihydroisoindol-4-yl]-3-fluoro-5-(trifluoromethyl)benzamide.

What is the SMILES notation for N-[6-(1-acetyl-1,6-diazaspiro[3.3]heptan-6-yl)-3-(2-chloro-5-fluorophenyl)-1-oxo-2,3-dihydroisoindol-4-yl]-3-fluoro-5-(trifluoromethyl)benzamide?

The canonical SMILES for N-[6-(1-acetyl-1,6-diazaspiro[3.3]heptan-6-yl)-3-(2-chloro-5-fluorophenyl)-1-oxo-2,3-dihydroisoindol-4-yl]-3-fluoro-5-(trifluoromethyl)benzamide is CC(=O)N1CCC12CN(c1cc(NC(=O)c3cc(F)cc(C(F)(F)F)c3)c3c(c1)C(=O)NC3c1cc(F)ccc1Cl)C2.

What is the InChIKey of N-[6-(1-acetyl-1,6-diazaspiro[3.3]heptan-6-yl)-3-(2-chloro-5-fluorophenyl)-1-oxo-2,3-dihydroisoindol-4-yl]-3-fluoro-5-(trifluoromethyl)benzamide?

The InChIKey is DOSBBJSWPVMZFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H22ClF5N4O3/c1-14(40)39-5-4-28(39)12-38(13-28)19-10-21-24(25(37-27(21)42)20-9-17(31)2-3-22(20)30)23(11-19)36-26(41)15-6-16(29(33,34)35)8-18(32)7-15/h2-3,6-11,25H,4-5,12-13H2,1H3,(H,36,41)(H,37,42).

What are the key properties of N-[6-(1-acetyl-1,6-diazaspiro[3.3]heptan-6-yl)-3-(2-chloro-5-fluorophenyl)-1-oxo-2,3-dihydroisoindol-4-yl]-3-fluoro-5-(trifluoromethyl)benzamide?

N-[6-(1-acetyl-1,6-diazaspiro[3.3]heptan-6-yl)-3-(2-chloro-5-fluorophenyl)-1-oxo-2,3-dihydroisoindol-4-yl]-3-fluoro-5-(trifluoromethyl)benzamide has a molecular weight of 604.96 g/mol, XLogP of 5.53, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[6-(1-acetyl-1,6-diazaspiro[3.3]heptan-6-yl)-3-(2-chloro-5-fluorophenyl)-1-oxo-2,3-dihydroisoindol-4-yl]-3-fluoro-5-(trifluoromethyl)benzamide is sourced from PubChem (CID 176619069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).