3-fluoro-N-[(3S)-3-[(2S)-2-hydroxycyclohexyl]-1-oxo-2,3-dihydroisoindol-4-yl]-5-(trifluoromethyl)benzamide

C22H20F4N2O3 — CID 176620151

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

3-fluoro-N-[(3S)-3-[(2S)-2-hydroxycyclohexyl]-1-oxo-2,3-dihydroisoindol-4-yl]-5-(trifluoromethyl)benzamide (PubChem CID 176620151) has the molecular formula C22H20F4N2O3 and a molecular weight of 436.41 g/mol. Its IUPAC name is 3-fluoro-N-[(3S)-3-[(2S)-2-hydroxycyclohexyl]-1-oxo-2,3-dihydroisoindol-4-yl]-5-(trifluoromethyl)benzamide.

Molecular Properties

• Compound Name: 3-fluoro-N-[(3S)-3-[(2S)-2-hydroxycyclohexyl]-1-oxo-2,3-dihydroisoindol-4-yl]-5-(trifluoromethyl)benzamide
• PubChem CID: 176620151
• Molecular Formula: C22H20F4N2O3
• Molecular Weight: 436.41 g/mol
• Exact Mass: 436.14
• IUPAC Name: 3-fluoro-N-[(3S)-3-[(2S)-2-hydroxycyclohexyl]-1-oxo-2,3-dihydroisoindol-4-yl]-5-(trifluoromethyl)benzamide
• SMILES: O=C(Nc1cccc2c1[C@H](C1CCCC[C@@H]1O)NC2=O)c1cc(F)cc(C(F)(F)F)c1
• InChI: InChI=1S/C22H20F4N2O3/c23-13-9-11(8-12(10-13)22(24,25)26)20(30)27-16-6-3-5-15-18(16)19(28-21(15)31)14-4-1-2-7-17(14)29/h3,5-6,8-10,14,17,19,29H,1-2,4,7H2,(H,27,30)(H,28,31)/t14?,17-,19-/m0/s1
• InChIKey: NMSYGJLUKHHEMO-WGAGKFISSA-N
• XLogP: 4.43
• TPSA: 78.43 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 3
• Rotatable Bonds: 3
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	436.41
LogP ≤ 5	4.43
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

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

The IUPAC name of 3-fluoro-N-[(3S)-3-[(2S)-2-hydroxycyclohexyl]-1-oxo-2,3-dihydroisoindol-4-yl]-5-(trifluoromethyl)benzamide (CID 176620151) is 3-fluoro-N-[(3S)-3-[(2S)-2-hydroxycyclohexyl]-1-oxo-2,3-dihydroisoindol-4-yl]-5-(trifluoromethyl)benzamide.

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

The canonical SMILES for 3-fluoro-N-[(3S)-3-[(2S)-2-hydroxycyclohexyl]-1-oxo-2,3-dihydroisoindol-4-yl]-5-(trifluoromethyl)benzamide is O=C(Nc1cccc2c1[C@H](C1CCCC[C@@H]1O)NC2=O)c1cc(F)cc(C(F)(F)F)c1.

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

The InChIKey is NMSYGJLUKHHEMO-WGAGKFISSA-N. The full InChI is InChI=1S/C22H20F4N2O3/c23-13-9-11(8-12(10-13)22(24,25)26)20(30)27-16-6-3-5-15-18(16)19(28-21(15)31)14-4-1-2-7-17(14)29/h3,5-6,8-10,14,17,19,29H,1-2,4,7H2,(H,27,30)(H,28,31)/t14?,17-,19-/m0/s1.

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

3-fluoro-N-[(3S)-3-[(2S)-2-hydroxycyclohexyl]-1-oxo-2,3-dihydroisoindol-4-yl]-5-(trifluoromethyl)benzamide has a molecular weight of 436.41 g/mol, XLogP of 4.43, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 3-fluoro-N-[(3S)-3-[(2S)-2-hydroxycyclohexyl]-1-oxo-2,3-dihydroisoindol-4-yl]-5-(trifluoromethyl)benzamide is sourced from PubChem (CID 176620151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).