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

C26H16ClF5N4O2 — CID 166821728

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

N-[(3S)-3-(2-chloro-5-fluorophenyl)-6-(2-methylpyrazol-3-yl)-1-oxo-2,3-dihydroisoindol-4-yl]-3-fluoro-5-(trifluoromethyl)benzamide (PubChem CID 166821728) has the molecular formula C26H16ClF5N4O2 and a molecular weight of 546.88 g/mol. Its IUPAC name is N-[(3S)-3-(2-chloro-5-fluorophenyl)-6-(2-methylpyrazol-3-yl)-1-oxo-2,3-dihydroisoindol-4-yl]-3-fluoro-5-(trifluoromethyl)benzamide.

Molecular Properties

• Compound Name: N-[(3S)-3-(2-chloro-5-fluorophenyl)-6-(2-methylpyrazol-3-yl)-1-oxo-2,3-dihydroisoindol-4-yl]-3-fluoro-5-(trifluoromethyl)benzamide
• PubChem CID: 166821728
• Molecular Formula: C26H16ClF5N4O2
• Molecular Weight: 546.88 g/mol
• Exact Mass: 546.09
• IUPAC Name: N-[(3S)-3-(2-chloro-5-fluorophenyl)-6-(2-methylpyrazol-3-yl)-1-oxo-2,3-dihydroisoindol-4-yl]-3-fluoro-5-(trifluoromethyl)benzamide
• SMILES: Cn1nccc1-c1cc(NC(=O)c2cc(F)cc(C(F)(F)F)c2)c2c(c1)C(=O)N[C@@H]2c1cc(F)ccc1Cl
• InChI: InChI=1S/C26H16ClF5N4O2/c1-36-21(4-5-33-36)12-8-18-22(23(35-25(18)38)17-11-15(28)2-3-19(17)27)20(9-12)34-24(37)13-6-14(26(30,31)32)10-16(29)7-13/h2-11,23H,1H3,(H,34,37)(H,35,38)/t23-/m1/s1
• InChIKey: FHYSBLUJQBQUFR-HSZRJFAPSA-N
• XLogP: 6.12
• TPSA: 76.02 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	546.88
LogP ≤ 5	6.12
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

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

The IUPAC name of N-[(3S)-3-(2-chloro-5-fluorophenyl)-6-(2-methylpyrazol-3-yl)-1-oxo-2,3-dihydroisoindol-4-yl]-3-fluoro-5-(trifluoromethyl)benzamide (CID 166821728) is N-[(3S)-3-(2-chloro-5-fluorophenyl)-6-(2-methylpyrazol-3-yl)-1-oxo-2,3-dihydroisoindol-4-yl]-3-fluoro-5-(trifluoromethyl)benzamide.

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

The canonical SMILES for N-[(3S)-3-(2-chloro-5-fluorophenyl)-6-(2-methylpyrazol-3-yl)-1-oxo-2,3-dihydroisoindol-4-yl]-3-fluoro-5-(trifluoromethyl)benzamide is Cn1nccc1-c1cc(NC(=O)c2cc(F)cc(C(F)(F)F)c2)c2c(c1)C(=O)N[C@@H]2c1cc(F)ccc1Cl.

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

The InChIKey is FHYSBLUJQBQUFR-HSZRJFAPSA-N. The full InChI is InChI=1S/C26H16ClF5N4O2/c1-36-21(4-5-33-36)12-8-18-22(23(35-25(18)38)17-11-15(28)2-3-19(17)27)20(9-12)34-24(37)13-6-14(26(30,31)32)10-16(29)7-13/h2-11,23H,1H3,(H,34,37)(H,35,38)/t23-/m1/s1.

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

N-[(3S)-3-(2-chloro-5-fluorophenyl)-6-(2-methylpyrazol-3-yl)-1-oxo-2,3-dihydroisoindol-4-yl]-3-fluoro-5-(trifluoromethyl)benzamide has a molecular weight of 546.88 g/mol, XLogP of 6.12, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(3S)-3-(2-chloro-5-fluorophenyl)-6-(2-methylpyrazol-3-yl)-1-oxo-2,3-dihydroisoindol-4-yl]-3-fluoro-5-(trifluoromethyl)benzamide is sourced from PubChem (CID 166821728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).