2-[3-[1-[(R)-fluoro-(4-methyl-1,2,4-triazol-3-yl)methyl]cyclobutyl]phenyl]-6-[[(2S)-2-propan-2-ylpiperazin-1-yl]methyl]-4-(trifluoromethyl)-3H-isoindol-1-one

C31H36F4N6O — CID 167404295

About 2-[3-[1-[(R)-fluoro-(4-methyl-1,2,4-triazol-3-yl)methyl]cyclobutyl]phenyl]-6-[[(2S)-2-propan-2-ylpiperazin-1-yl]methyl]-4-(trifluoromethyl)-3H-isoindol-1-one

2-[3-[1-[(R)-fluoro-(4-methyl-1,2,4-triazol-3-yl)methyl]cyclobutyl]phenyl]-6-[[(2S)-2-propan-2-ylpiperazin-1-yl]methyl]-4-(trifluoromethyl)-3H-isoindol-1-one (PubChem CID 167404295) has the molecular formula C31H36F4N6O and a molecular weight of 584.66 g/mol. Its IUPAC name is 2-[3-[1-[(R)-fluoro-(4-methyl-1,2,4-triazol-3-yl)methyl]cyclobutyl]phenyl]-6-[[(2S)-2-propan-2-ylpiperazin-1-yl]methyl]-4-(trifluoromethyl)-3H-isoindol-1-one.

Molecular Properties

• Compound Name: 2-[3-[1-[(R)-fluoro-(4-methyl-1,2,4-triazol-3-yl)methyl]cyclobutyl]phenyl]-6-[[(2S)-2-propan-2-ylpiperazin-1-yl]methyl]-4-(trifluoromethyl)-3H-isoindol-1-one
• PubChem CID: 167404295
• Molecular Formula: C31H36F4N6O
• Molecular Weight: 584.66 g/mol
• Exact Mass: 584.29
• IUPAC Name: 2-[3-[1-[(R)-fluoro-(4-methyl-1,2,4-triazol-3-yl)methyl]cyclobutyl]phenyl]-6-[[(2S)-2-propan-2-ylpiperazin-1-yl]methyl]-4-(trifluoromethyl)-3H-isoindol-1-one
• SMILES: CC(C)[C@H]1CNCCN1Cc1cc2c(c(C(F)(F)F)c1)CN(c1cccc(C3([C@@H](F)c4nncn4C)CCC3)c1)C2=O
• InChI: InChI=1S/C31H36F4N6O/c1-19(2)26-15-36-10-11-40(26)16-20-12-23-24(25(13-20)31(33,34)35)17-41(29(23)42)22-7-4-6-21(14-22)30(8-5-9-30)27(32)28-38-37-18-39(28)3/h4,6-7,12-14,18-19,26-27,36H,5,8-11,15-17H2,1-3H3/t26-,27+/m1/s1
• InChIKey: OOGDKZHCABOFII-SXOMAYOGSA-N
• XLogP: 5.56
• TPSA: 66.29 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	584.66
LogP ≤ 5	5.56
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-[3-[1-[(R)-fluoro-(4-methyl-1,2,4-triazol-3-yl)methyl]cyclobutyl]phenyl]-6-[[(2S)-2-propan-2-ylpiperazin-1-yl]methyl]-4-(trifluoromethyl)-3H-isoindol-1-one?

The IUPAC name of 2-[3-[1-[(R)-fluoro-(4-methyl-1,2,4-triazol-3-yl)methyl]cyclobutyl]phenyl]-6-[[(2S)-2-propan-2-ylpiperazin-1-yl]methyl]-4-(trifluoromethyl)-3H-isoindol-1-one (CID 167404295) is 2-[3-[1-[(R)-fluoro-(4-methyl-1,2,4-triazol-3-yl)methyl]cyclobutyl]phenyl]-6-[[(2S)-2-propan-2-ylpiperazin-1-yl]methyl]-4-(trifluoromethyl)-3H-isoindol-1-one.

What is the SMILES notation for 2-[3-[1-[(R)-fluoro-(4-methyl-1,2,4-triazol-3-yl)methyl]cyclobutyl]phenyl]-6-[[(2S)-2-propan-2-ylpiperazin-1-yl]methyl]-4-(trifluoromethyl)-3H-isoindol-1-one?

The canonical SMILES for 2-[3-[1-[(R)-fluoro-(4-methyl-1,2,4-triazol-3-yl)methyl]cyclobutyl]phenyl]-6-[[(2S)-2-propan-2-ylpiperazin-1-yl]methyl]-4-(trifluoromethyl)-3H-isoindol-1-one is CC(C)[C@H]1CNCCN1Cc1cc2c(c(C(F)(F)F)c1)CN(c1cccc(C3([C@@H](F)c4nncn4C)CCC3)c1)C2=O.

What is the InChIKey of 2-[3-[1-[(R)-fluoro-(4-methyl-1,2,4-triazol-3-yl)methyl]cyclobutyl]phenyl]-6-[[(2S)-2-propan-2-ylpiperazin-1-yl]methyl]-4-(trifluoromethyl)-3H-isoindol-1-one?

The InChIKey is OOGDKZHCABOFII-SXOMAYOGSA-N. The full InChI is InChI=1S/C31H36F4N6O/c1-19(2)26-15-36-10-11-40(26)16-20-12-23-24(25(13-20)31(33,34)35)17-41(29(23)42)22-7-4-6-21(14-22)30(8-5-9-30)27(32)28-38-37-18-39(28)3/h4,6-7,12-14,18-19,26-27,36H,5,8-11,15-17H2,1-3H3/t26-,27+/m1/s1.

What are the key properties of 2-[3-[1-[(R)-fluoro-(4-methyl-1,2,4-triazol-3-yl)methyl]cyclobutyl]phenyl]-6-[[(2S)-2-propan-2-ylpiperazin-1-yl]methyl]-4-(trifluoromethyl)-3H-isoindol-1-one?

2-[3-[1-[(R)-fluoro-(4-methyl-1,2,4-triazol-3-yl)methyl]cyclobutyl]phenyl]-6-[[(2S)-2-propan-2-ylpiperazin-1-yl]methyl]-4-(trifluoromethyl)-3H-isoindol-1-one has a molecular weight of 584.66 g/mol, XLogP of 5.56, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[1-[(R)-fluoro-(4-methyl-1,2,4-triazol-3-yl)methyl]cyclobutyl]phenyl]-6-[[(2S)-2-propan-2-ylpiperazin-1-yl]methyl]-4-(trifluoromethyl)-3H-isoindol-1-one is sourced from PubChem (CID 167404295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).