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

C28H17ClF5N3O3 — CID 166821735

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

N-[3-(2-chloro-5-fluorophenyl)-6-(3-methoxy-4-pyridinyl)-1-oxo-2,3-dihydroisoindol-4-yl]-3-fluoro-5-(trifluoromethyl)benzamide (PubChem CID 166821735) has the molecular formula C28H17ClF5N3O3 and a molecular weight of 573.91 g/mol. Its IUPAC name is N-[3-(2-chloro-5-fluorophenyl)-6-(3-methoxy-4-pyridinyl)-1-oxo-2,3-dihydroisoindol-4-yl]-3-fluoro-5-(trifluoromethyl)benzamide.

Molecular Properties

• Compound Name: N-[3-(2-chloro-5-fluorophenyl)-6-(3-methoxy-4-pyridinyl)-1-oxo-2,3-dihydroisoindol-4-yl]-3-fluoro-5-(trifluoromethyl)benzamide
• PubChem CID: 166821735
• Molecular Formula: C28H17ClF5N3O3
• Molecular Weight: 573.91 g/mol
• Exact Mass: 573.09
• IUPAC Name: N-[3-(2-chloro-5-fluorophenyl)-6-(3-methoxy-4-pyridinyl)-1-oxo-2,3-dihydroisoindol-4-yl]-3-fluoro-5-(trifluoromethyl)benzamide
• SMILES: COc1cnccc1-c1cc(NC(=O)c2cc(F)cc(C(F)(F)F)c2)c2c(c1)C(=O)NC2c1cc(F)ccc1Cl
• InChI: InChI=1S/C28H17ClF5N3O3/c1-40-23-12-35-5-4-18(23)13-8-20-24(25(37-27(20)39)19-11-16(30)2-3-21(19)29)22(9-13)36-26(38)14-6-15(28(32,33)34)10-17(31)7-14/h2-12,25H,1H3,(H,36,38)(H,37,39)
• InChIKey: GRSOBWWQGUVEEJ-UHFFFAOYSA-N
• XLogP: 6.79
• TPSA: 80.32 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	573.91
LogP ≤ 5	6.79
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)-6-(3-methoxy-4-pyridinyl)-1-oxo-2,3-dihydroisoindol-4-yl]-3-fluoro-5-(trifluoromethyl)benzamide?

The IUPAC name of N-[3-(2-chloro-5-fluorophenyl)-6-(3-methoxy-4-pyridinyl)-1-oxo-2,3-dihydroisoindol-4-yl]-3-fluoro-5-(trifluoromethyl)benzamide (CID 166821735) is N-[3-(2-chloro-5-fluorophenyl)-6-(3-methoxy-4-pyridinyl)-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-(3-methoxy-4-pyridinyl)-1-oxo-2,3-dihydroisoindol-4-yl]-3-fluoro-5-(trifluoromethyl)benzamide?

The canonical SMILES for N-[3-(2-chloro-5-fluorophenyl)-6-(3-methoxy-4-pyridinyl)-1-oxo-2,3-dihydroisoindol-4-yl]-3-fluoro-5-(trifluoromethyl)benzamide is COc1cnccc1-c1cc(NC(=O)c2cc(F)cc(C(F)(F)F)c2)c2c(c1)C(=O)NC2c1cc(F)ccc1Cl.

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

The InChIKey is GRSOBWWQGUVEEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H17ClF5N3O3/c1-40-23-12-35-5-4-18(23)13-8-20-24(25(37-27(20)39)19-11-16(30)2-3-21(19)29)22(9-13)36-26(38)14-6-15(28(32,33)34)10-17(31)7-14/h2-12,25H,1H3,(H,36,38)(H,37,39).

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

N-[3-(2-chloro-5-fluorophenyl)-6-(3-methoxy-4-pyridinyl)-1-oxo-2,3-dihydroisoindol-4-yl]-3-fluoro-5-(trifluoromethyl)benzamide has a molecular weight of 573.91 g/mol, XLogP of 6.79, 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)-6-(3-methoxy-4-pyridinyl)-1-oxo-2,3-dihydroisoindol-4-yl]-3-fluoro-5-(trifluoromethyl)benzamide is sourced from PubChem (CID 166821735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).