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

C27H18ClF5N4O2 — CID 166821952

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

N-[3-(2-chloro-5-fluorophenyl)-6-[(2-methylpyrazol-3-yl)methyl]-1-oxo-2,3-dihydroisoindol-4-yl]-3-fluoro-5-(trifluoromethyl)benzamide (PubChem CID 166821952) has the molecular formula C27H18ClF5N4O2 and a molecular weight of 560.91 g/mol. Its IUPAC name is N-[3-(2-chloro-5-fluorophenyl)-6-[(2-methylpyrazol-3-yl)methyl]-1-oxo-2,3-dihydroisoindol-4-yl]-3-fluoro-5-(trifluoromethyl)benzamide.

Molecular Properties

• Compound Name: N-[3-(2-chloro-5-fluorophenyl)-6-[(2-methylpyrazol-3-yl)methyl]-1-oxo-2,3-dihydroisoindol-4-yl]-3-fluoro-5-(trifluoromethyl)benzamide
• PubChem CID: 166821952
• Molecular Formula: C27H18ClF5N4O2
• Molecular Weight: 560.91 g/mol
• Exact Mass: 560.10
• IUPAC Name: N-[3-(2-chloro-5-fluorophenyl)-6-[(2-methylpyrazol-3-yl)methyl]-1-oxo-2,3-dihydroisoindol-4-yl]-3-fluoro-5-(trifluoromethyl)benzamide
• SMILES: Cn1nccc1Cc1cc(NC(=O)c2cc(F)cc(C(F)(F)F)c2)c2c(c1)C(=O)NC2c1cc(F)ccc1Cl
• InChI: InChI=1S/C27H18ClF5N4O2/c1-37-18(4-5-34-37)6-13-7-20-23(24(36-26(20)39)19-12-16(29)2-3-21(19)28)22(8-13)35-25(38)14-9-15(27(31,32)33)11-17(30)10-14/h2-5,7-12,24H,6H2,1H3,(H,35,38)(H,36,39)
• InChIKey: XPZDUSDFNFIHRU-UHFFFAOYSA-N
• XLogP: 6.05
• TPSA: 76.02 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	560.91
LogP ≤ 5	6.05
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-[(2-methylpyrazol-3-yl)methyl]-1-oxo-2,3-dihydroisoindol-4-yl]-3-fluoro-5-(trifluoromethyl)benzamide?

The IUPAC name of N-[3-(2-chloro-5-fluorophenyl)-6-[(2-methylpyrazol-3-yl)methyl]-1-oxo-2,3-dihydroisoindol-4-yl]-3-fluoro-5-(trifluoromethyl)benzamide (CID 166821952) is N-[3-(2-chloro-5-fluorophenyl)-6-[(2-methylpyrazol-3-yl)methyl]-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-methylpyrazol-3-yl)methyl]-1-oxo-2,3-dihydroisoindol-4-yl]-3-fluoro-5-(trifluoromethyl)benzamide?

The canonical SMILES for N-[3-(2-chloro-5-fluorophenyl)-6-[(2-methylpyrazol-3-yl)methyl]-1-oxo-2,3-dihydroisoindol-4-yl]-3-fluoro-5-(trifluoromethyl)benzamide is Cn1nccc1Cc1cc(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-[(2-methylpyrazol-3-yl)methyl]-1-oxo-2,3-dihydroisoindol-4-yl]-3-fluoro-5-(trifluoromethyl)benzamide?

The InChIKey is XPZDUSDFNFIHRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H18ClF5N4O2/c1-37-18(4-5-34-37)6-13-7-20-23(24(36-26(20)39)19-12-16(29)2-3-21(19)28)22(8-13)35-25(38)14-9-15(27(31,32)33)11-17(30)10-14/h2-5,7-12,24H,6H2,1H3,(H,35,38)(H,36,39).

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

N-[3-(2-chloro-5-fluorophenyl)-6-[(2-methylpyrazol-3-yl)methyl]-1-oxo-2,3-dihydroisoindol-4-yl]-3-fluoro-5-(trifluoromethyl)benzamide has a molecular weight of 560.91 g/mol, XLogP of 6.05, 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-[(2-methylpyrazol-3-yl)methyl]-1-oxo-2,3-dihydroisoindol-4-yl]-3-fluoro-5-(trifluoromethyl)benzamide is sourced from PubChem (CID 166821952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).