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

C27H18ClF5N4O3 — CID 166821764

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

N-[3-(2-chloro-5-fluorophenyl)-6-[2-(2-hydroxyethyl)pyrazol-3-yl]-1-oxo-2,3-dihydroisoindol-4-yl]-3-fluoro-5-(trifluoromethyl)benzamide (PubChem CID 166821764) has the molecular formula C27H18ClF5N4O3 and a molecular weight of 576.91 g/mol. Its IUPAC name is N-[3-(2-chloro-5-fluorophenyl)-6-[2-(2-hydroxyethyl)pyrazol-3-yl]-1-oxo-2,3-dihydroisoindol-4-yl]-3-fluoro-5-(trifluoromethyl)benzamide.

Molecular Properties

• Compound Name: N-[3-(2-chloro-5-fluorophenyl)-6-[2-(2-hydroxyethyl)pyrazol-3-yl]-1-oxo-2,3-dihydroisoindol-4-yl]-3-fluoro-5-(trifluoromethyl)benzamide
• PubChem CID: 166821764
• Molecular Formula: C27H18ClF5N4O3
• Molecular Weight: 576.91 g/mol
• Exact Mass: 576.10
• IUPAC Name: N-[3-(2-chloro-5-fluorophenyl)-6-[2-(2-hydroxyethyl)pyrazol-3-yl]-1-oxo-2,3-dihydroisoindol-4-yl]-3-fluoro-5-(trifluoromethyl)benzamide
• SMILES: O=C(Nc1cc(-c2ccnn2CCO)cc2c1C(c1cc(F)ccc1Cl)NC2=O)c1cc(F)cc(C(F)(F)F)c1
• InChI: InChI=1S/C27H18ClF5N4O3/c28-20-2-1-16(29)12-18(20)24-23-19(26(40)36-24)9-13(22-3-4-34-37(22)5-6-38)10-21(23)35-25(39)14-7-15(27(31,32)33)11-17(30)8-14/h1-4,7-12,24,38H,5-6H2,(H,35,39)(H,36,40)
• InChIKey: XZIWVNQWBBPJGU-UHFFFAOYSA-N
• XLogP: 5.58
• TPSA: 96.25 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	576.91
LogP ≤ 5	5.58
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of N-[3-(2-chloro-5-fluorophenyl)-6-[2-(2-hydroxyethyl)pyrazol-3-yl]-1-oxo-2,3-dihydroisoindol-4-yl]-3-fluoro-5-(trifluoromethyl)benzamide (CID 166821764) is N-[3-(2-chloro-5-fluorophenyl)-6-[2-(2-hydroxyethyl)pyrazol-3-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-[2-(2-hydroxyethyl)pyrazol-3-yl]-1-oxo-2,3-dihydroisoindol-4-yl]-3-fluoro-5-(trifluoromethyl)benzamide?

The canonical SMILES for N-[3-(2-chloro-5-fluorophenyl)-6-[2-(2-hydroxyethyl)pyrazol-3-yl]-1-oxo-2,3-dihydroisoindol-4-yl]-3-fluoro-5-(trifluoromethyl)benzamide is O=C(Nc1cc(-c2ccnn2CCO)cc2c1C(c1cc(F)ccc1Cl)NC2=O)c1cc(F)cc(C(F)(F)F)c1.

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

The InChIKey is XZIWVNQWBBPJGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H18ClF5N4O3/c28-20-2-1-16(29)12-18(20)24-23-19(26(40)36-24)9-13(22-3-4-34-37(22)5-6-38)10-21(23)35-25(39)14-7-15(27(31,32)33)11-17(30)8-14/h1-4,7-12,24,38H,5-6H2,(H,35,39)(H,36,40).

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

N-[3-(2-chloro-5-fluorophenyl)-6-[2-(2-hydroxyethyl)pyrazol-3-yl]-1-oxo-2,3-dihydroisoindol-4-yl]-3-fluoro-5-(trifluoromethyl)benzamide has a molecular weight of 576.91 g/mol, XLogP of 5.58, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-(2-chloro-5-fluorophenyl)-6-[2-(2-hydroxyethyl)pyrazol-3-yl]-1-oxo-2,3-dihydroisoindol-4-yl]-3-fluoro-5-(trifluoromethyl)benzamide is sourced from PubChem (CID 166821764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).