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

C23H22F4N2O2 — CID 176619725

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

N-[3-(cyclohexylmethyl)-1-oxo-2,3-dihydroisoindol-4-yl]-3-fluoro-5-(trifluoromethyl)benzamide (PubChem CID 176619725) has the molecular formula C23H22F4N2O2 and a molecular weight of 434.43 g/mol. Its IUPAC name is N-[3-(cyclohexylmethyl)-1-oxo-2,3-dihydroisoindol-4-yl]-3-fluoro-5-(trifluoromethyl)benzamide.

Molecular Properties

• Compound Name: N-[3-(cyclohexylmethyl)-1-oxo-2,3-dihydroisoindol-4-yl]-3-fluoro-5-(trifluoromethyl)benzamide
• PubChem CID: 176619725
• Molecular Formula: C23H22F4N2O2
• Molecular Weight: 434.43 g/mol
• Exact Mass: 434.16
• IUPAC Name: N-[3-(cyclohexylmethyl)-1-oxo-2,3-dihydroisoindol-4-yl]-3-fluoro-5-(trifluoromethyl)benzamide
• SMILES: O=C(Nc1cccc2c1C(CC1CCCCC1)NC2=O)c1cc(F)cc(C(F)(F)F)c1
• InChI: InChI=1S/C23H22F4N2O2/c24-16-11-14(10-15(12-16)23(25,26)27)21(30)28-18-8-4-7-17-20(18)19(29-22(17)31)9-13-5-2-1-3-6-13/h4,7-8,10-13,19H,1-3,5-6,9H2,(H,28,30)(H,29,31)
• InChIKey: QMTNUSHGIKEDKM-UHFFFAOYSA-N
• XLogP: 5.85
• TPSA: 58.20 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 2
• Rotatable Bonds: 4
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	434.43
LogP ≤ 5	5.85
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	2

Frequently Asked Questions

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

The IUPAC name of N-[3-(cyclohexylmethyl)-1-oxo-2,3-dihydroisoindol-4-yl]-3-fluoro-5-(trifluoromethyl)benzamide (CID 176619725) is N-[3-(cyclohexylmethyl)-1-oxo-2,3-dihydroisoindol-4-yl]-3-fluoro-5-(trifluoromethyl)benzamide.

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

The canonical SMILES for N-[3-(cyclohexylmethyl)-1-oxo-2,3-dihydroisoindol-4-yl]-3-fluoro-5-(trifluoromethyl)benzamide is O=C(Nc1cccc2c1C(CC1CCCCC1)NC2=O)c1cc(F)cc(C(F)(F)F)c1.

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

The InChIKey is QMTNUSHGIKEDKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22F4N2O2/c24-16-11-14(10-15(12-16)23(25,26)27)21(30)28-18-8-4-7-17-20(18)19(29-22(17)31)9-13-5-2-1-3-6-13/h4,7-8,10-13,19H,1-3,5-6,9H2,(H,28,30)(H,29,31).

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

N-[3-(cyclohexylmethyl)-1-oxo-2,3-dihydroisoindol-4-yl]-3-fluoro-5-(trifluoromethyl)benzamide has a molecular weight of 434.43 g/mol, XLogP of 5.85, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-(cyclohexylmethyl)-1-oxo-2,3-dihydroisoindol-4-yl]-3-fluoro-5-(trifluoromethyl)benzamide is sourced from PubChem (CID 176619725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).