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

C30H21ClF5N3O3 — CID 176620082

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

N-[3-(2-chloro-5-fluorophenyl)-1-oxo-6-(6-oxo-1-propan-2-yl-3-pyridinyl)-2,3-dihydroisoindol-4-yl]-3-fluoro-5-(trifluoromethyl)benzamide (PubChem CID 176620082) has the molecular formula C30H21ClF5N3O3 and a molecular weight of 601.96 g/mol. Its IUPAC name is N-[3-(2-chloro-5-fluorophenyl)-1-oxo-6-(6-oxo-1-propan-2-yl-3-pyridinyl)-2,3-dihydroisoindol-4-yl]-3-fluoro-5-(trifluoromethyl)benzamide.

Molecular Properties

• Compound Name: N-[3-(2-chloro-5-fluorophenyl)-1-oxo-6-(6-oxo-1-propan-2-yl-3-pyridinyl)-2,3-dihydroisoindol-4-yl]-3-fluoro-5-(trifluoromethyl)benzamide
• PubChem CID: 176620082
• Molecular Formula: C30H21ClF5N3O3
• Molecular Weight: 601.96 g/mol
• Exact Mass: 601.12
• IUPAC Name: N-[3-(2-chloro-5-fluorophenyl)-1-oxo-6-(6-oxo-1-propan-2-yl-3-pyridinyl)-2,3-dihydroisoindol-4-yl]-3-fluoro-5-(trifluoromethyl)benzamide
• SMILES: CC(C)n1cc(-c2cc(NC(=O)c3cc(F)cc(C(F)(F)F)c3)c3c(c2)C(=O)NC3c2cc(F)ccc2Cl)ccc1=O
• InChI: InChI=1S/C30H21ClF5N3O3/c1-14(2)39-13-15(3-6-25(39)40)16-9-22-26(27(38-29(22)42)21-12-19(32)4-5-23(21)31)24(10-16)37-28(41)17-7-18(30(34,35)36)11-20(33)8-17/h3-14,27H,1-2H3,(H,37,41)(H,38,42)
• InChIKey: GQYAOSDJUDEQKR-UHFFFAOYSA-N
• XLogP: 7.13
• TPSA: 80.20 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	601.96
LogP ≤ 5	7.13
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

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

The IUPAC name of N-[3-(2-chloro-5-fluorophenyl)-1-oxo-6-(6-oxo-1-propan-2-yl-3-pyridinyl)-2,3-dihydroisoindol-4-yl]-3-fluoro-5-(trifluoromethyl)benzamide (CID 176620082) is N-[3-(2-chloro-5-fluorophenyl)-1-oxo-6-(6-oxo-1-propan-2-yl-3-pyridinyl)-2,3-dihydroisoindol-4-yl]-3-fluoro-5-(trifluoromethyl)benzamide.

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

The canonical SMILES for N-[3-(2-chloro-5-fluorophenyl)-1-oxo-6-(6-oxo-1-propan-2-yl-3-pyridinyl)-2,3-dihydroisoindol-4-yl]-3-fluoro-5-(trifluoromethyl)benzamide is CC(C)n1cc(-c2cc(NC(=O)c3cc(F)cc(C(F)(F)F)c3)c3c(c2)C(=O)NC3c2cc(F)ccc2Cl)ccc1=O.

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

The InChIKey is GQYAOSDJUDEQKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H21ClF5N3O3/c1-14(2)39-13-15(3-6-25(39)40)16-9-22-26(27(38-29(22)42)21-12-19(32)4-5-23(21)31)24(10-16)37-28(41)17-7-18(30(34,35)36)11-20(33)8-17/h3-14,27H,1-2H3,(H,37,41)(H,38,42).

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

N-[3-(2-chloro-5-fluorophenyl)-1-oxo-6-(6-oxo-1-propan-2-yl-3-pyridinyl)-2,3-dihydroisoindol-4-yl]-3-fluoro-5-(trifluoromethyl)benzamide has a molecular weight of 601.96 g/mol, XLogP of 7.13, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-(2-chloro-5-fluorophenyl)-1-oxo-6-(6-oxo-1-propan-2-yl-3-pyridinyl)-2,3-dihydroisoindol-4-yl]-3-fluoro-5-(trifluoromethyl)benzamide is sourced from PubChem (CID 176620082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).