2-[3-[(R)-cyclobutyl(1,3,4-thiadiazol-2-yl)methyl]phenyl]-6-[[(5S)-7-methyl-2,7-diazaspiro[4.4]nonan-2-yl]methyl]-4-(trifluoromethyl)-3H-isoindol-1-one

C31H34F3N5OS — CID 178118826

About 2-[3-[(R)-cyclobutyl(1,3,4-thiadiazol-2-yl)methyl]phenyl]-6-[[(5S)-7-methyl-2,7-diazaspiro[4.4]nonan-2-yl]methyl]-4-(trifluoromethyl)-3H-isoindol-1-one

2-[3-[(R)-cyclobutyl(1,3,4-thiadiazol-2-yl)methyl]phenyl]-6-[[(5S)-7-methyl-2,7-diazaspiro[4.4]nonan-2-yl]methyl]-4-(trifluoromethyl)-3H-isoindol-1-one (PubChem CID 178118826) has the molecular formula C31H34F3N5OS and a molecular weight of 581.71 g/mol. Its IUPAC name is 2-[3-[(R)-cyclobutyl(1,3,4-thiadiazol-2-yl)methyl]phenyl]-6-[[(5S)-7-methyl-2,7-diazaspiro[4.4]nonan-2-yl]methyl]-4-(trifluoromethyl)-3H-isoindol-1-one.

Molecular Properties

• Compound Name: 2-[3-[(R)-cyclobutyl(1,3,4-thiadiazol-2-yl)methyl]phenyl]-6-[[(5S)-7-methyl-2,7-diazaspiro[4.4]nonan-2-yl]methyl]-4-(trifluoromethyl)-3H-isoindol-1-one
• PubChem CID: 178118826
• Molecular Formula: C31H34F3N5OS
• Molecular Weight: 581.71 g/mol
• Exact Mass: 581.24
• IUPAC Name: 2-[3-[(R)-cyclobutyl(1,3,4-thiadiazol-2-yl)methyl]phenyl]-6-[[(5S)-7-methyl-2,7-diazaspiro[4.4]nonan-2-yl]methyl]-4-(trifluoromethyl)-3H-isoindol-1-one
• SMILES: CN1CC[C@]2(CCN(Cc3cc4c(c(C(F)(F)F)c3)CN(c3cccc([C@H](c5nncs5)C5CCC5)c3)C4=O)C2)C1
• InChI: InChI=1S/C31H34F3N5OS/c1-37-10-8-30(17-37)9-11-38(18-30)15-20-12-24-25(26(13-20)31(32,33)34)16-39(29(24)40)23-7-3-6-22(14-23)27(21-4-2-5-21)28-36-35-19-41-28/h3,6-7,12-14,19,21,27H,2,4-5,8-11,15-18H2,1H3/t27-,30+/m1/s1
• InChIKey: PYDXKJCEAQBEBK-OFSOJUDTSA-N
• XLogP: 6.18
• TPSA: 52.57 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	581.71
LogP ≤ 5	6.18
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-[3-[(R)-cyclobutyl(1,3,4-thiadiazol-2-yl)methyl]phenyl]-6-[[(5S)-7-methyl-2,7-diazaspiro[4.4]nonan-2-yl]methyl]-4-(trifluoromethyl)-3H-isoindol-1-one?

The IUPAC name of 2-[3-[(R)-cyclobutyl(1,3,4-thiadiazol-2-yl)methyl]phenyl]-6-[[(5S)-7-methyl-2,7-diazaspiro[4.4]nonan-2-yl]methyl]-4-(trifluoromethyl)-3H-isoindol-1-one (CID 178118826) is 2-[3-[(R)-cyclobutyl(1,3,4-thiadiazol-2-yl)methyl]phenyl]-6-[[(5S)-7-methyl-2,7-diazaspiro[4.4]nonan-2-yl]methyl]-4-(trifluoromethyl)-3H-isoindol-1-one.

What is the SMILES notation for 2-[3-[(R)-cyclobutyl(1,3,4-thiadiazol-2-yl)methyl]phenyl]-6-[[(5S)-7-methyl-2,7-diazaspiro[4.4]nonan-2-yl]methyl]-4-(trifluoromethyl)-3H-isoindol-1-one?

The canonical SMILES for 2-[3-[(R)-cyclobutyl(1,3,4-thiadiazol-2-yl)methyl]phenyl]-6-[[(5S)-7-methyl-2,7-diazaspiro[4.4]nonan-2-yl]methyl]-4-(trifluoromethyl)-3H-isoindol-1-one is CN1CC[C@]2(CCN(Cc3cc4c(c(C(F)(F)F)c3)CN(c3cccc([C@H](c5nncs5)C5CCC5)c3)C4=O)C2)C1.

What is the InChIKey of 2-[3-[(R)-cyclobutyl(1,3,4-thiadiazol-2-yl)methyl]phenyl]-6-[[(5S)-7-methyl-2,7-diazaspiro[4.4]nonan-2-yl]methyl]-4-(trifluoromethyl)-3H-isoindol-1-one?

The InChIKey is PYDXKJCEAQBEBK-OFSOJUDTSA-N. The full InChI is InChI=1S/C31H34F3N5OS/c1-37-10-8-30(17-37)9-11-38(18-30)15-20-12-24-25(26(13-20)31(32,33)34)16-39(29(24)40)23-7-3-6-22(14-23)27(21-4-2-5-21)28-36-35-19-41-28/h3,6-7,12-14,19,21,27H,2,4-5,8-11,15-18H2,1H3/t27-,30+/m1/s1.

What are the key properties of 2-[3-[(R)-cyclobutyl(1,3,4-thiadiazol-2-yl)methyl]phenyl]-6-[[(5S)-7-methyl-2,7-diazaspiro[4.4]nonan-2-yl]methyl]-4-(trifluoromethyl)-3H-isoindol-1-one?

2-[3-[(R)-cyclobutyl(1,3,4-thiadiazol-2-yl)methyl]phenyl]-6-[[(5S)-7-methyl-2,7-diazaspiro[4.4]nonan-2-yl]methyl]-4-(trifluoromethyl)-3H-isoindol-1-one has a molecular weight of 581.71 g/mol, XLogP of 6.18, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[(R)-cyclobutyl(1,3,4-thiadiazol-2-yl)methyl]phenyl]-6-[[(5S)-7-methyl-2,7-diazaspiro[4.4]nonan-2-yl]methyl]-4-(trifluoromethyl)-3H-isoindol-1-one is sourced from PubChem (CID 178118826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).