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

C22H20F4N2O2 — CID 176620032

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

N-[(3S)-3-(cyclopentylmethyl)-1-oxo-2,3-dihydroisoindol-4-yl]-3-fluoro-5-(trifluoromethyl)benzamide (PubChem CID 176620032) has the molecular formula C22H20F4N2O2 and a molecular weight of 420.41 g/mol. Its IUPAC name is N-[(3S)-3-(cyclopentylmethyl)-1-oxo-2,3-dihydroisoindol-4-yl]-3-fluoro-5-(trifluoromethyl)benzamide.

Molecular Properties

• Compound Name: N-[(3S)-3-(cyclopentylmethyl)-1-oxo-2,3-dihydroisoindol-4-yl]-3-fluoro-5-(trifluoromethyl)benzamide
• PubChem CID: 176620032
• Molecular Formula: C22H20F4N2O2
• Molecular Weight: 420.41 g/mol
• Exact Mass: 420.15
• IUPAC Name: N-[(3S)-3-(cyclopentylmethyl)-1-oxo-2,3-dihydroisoindol-4-yl]-3-fluoro-5-(trifluoromethyl)benzamide
• SMILES: O=C(Nc1cccc2c1[C@H](CC1CCCC1)NC2=O)c1cc(F)cc(C(F)(F)F)c1
• InChI: InChI=1S/C22H20F4N2O2/c23-15-10-13(9-14(11-15)22(24,25)26)20(29)27-17-7-3-6-16-19(17)18(28-21(16)30)8-12-4-1-2-5-12/h3,6-7,9-12,18H,1-2,4-5,8H2,(H,27,29)(H,28,30)/t18-/m0/s1
• InChIKey: VDNSCINXFXRMEA-SFHVURJKSA-N
• XLogP: 5.46
• TPSA: 58.20 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 2
• Rotatable Bonds: 4
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	420.41
LogP ≤ 5	5.46
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	2

Frequently Asked Questions

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

The IUPAC name of N-[(3S)-3-(cyclopentylmethyl)-1-oxo-2,3-dihydroisoindol-4-yl]-3-fluoro-5-(trifluoromethyl)benzamide (CID 176620032) is N-[(3S)-3-(cyclopentylmethyl)-1-oxo-2,3-dihydroisoindol-4-yl]-3-fluoro-5-(trifluoromethyl)benzamide.

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

The canonical SMILES for N-[(3S)-3-(cyclopentylmethyl)-1-oxo-2,3-dihydroisoindol-4-yl]-3-fluoro-5-(trifluoromethyl)benzamide is O=C(Nc1cccc2c1[C@H](CC1CCCC1)NC2=O)c1cc(F)cc(C(F)(F)F)c1.

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

The InChIKey is VDNSCINXFXRMEA-SFHVURJKSA-N. The full InChI is InChI=1S/C22H20F4N2O2/c23-15-10-13(9-14(11-15)22(24,25)26)20(29)27-17-7-3-6-16-19(17)18(28-21(16)30)8-12-4-1-2-5-12/h3,6-7,9-12,18H,1-2,4-5,8H2,(H,27,29)(H,28,30)/t18-/m0/s1.

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

N-[(3S)-3-(cyclopentylmethyl)-1-oxo-2,3-dihydroisoindol-4-yl]-3-fluoro-5-(trifluoromethyl)benzamide has a molecular weight of 420.41 g/mol, XLogP of 5.46, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(3S)-3-(cyclopentylmethyl)-1-oxo-2,3-dihydroisoindol-4-yl]-3-fluoro-5-(trifluoromethyl)benzamide is sourced from PubChem (CID 176620032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).