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

C32H36F3N5OS — CID 178119529

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

2-[3-[(R)-cyclobutyl-(5-methylthiadiazol-4-yl)methyl]phenyl]-6-[(1S)-1-[(5S)-2,7-diazaspiro[4.4]nonan-2-yl]ethyl]-4-(trifluoromethyl)-3H-isoindol-1-one (PubChem CID 178119529) has the molecular formula C32H36F3N5OS and a molecular weight of 595.74 g/mol. Its IUPAC name is 2-[3-[(R)-cyclobutyl-(5-methylthiadiazol-4-yl)methyl]phenyl]-6-[(1S)-1-[(5S)-2,7-diazaspiro[4.4]nonan-2-yl]ethyl]-4-(trifluoromethyl)-3H-isoindol-1-one.

Molecular Properties

• Compound Name: 2-[3-[(R)-cyclobutyl-(5-methylthiadiazol-4-yl)methyl]phenyl]-6-[(1S)-1-[(5S)-2,7-diazaspiro[4.4]nonan-2-yl]ethyl]-4-(trifluoromethyl)-3H-isoindol-1-one
• PubChem CID: 178119529
• Molecular Formula: C32H36F3N5OS
• Molecular Weight: 595.74 g/mol
• Exact Mass: 595.26
• IUPAC Name: 2-[3-[(R)-cyclobutyl-(5-methylthiadiazol-4-yl)methyl]phenyl]-6-[(1S)-1-[(5S)-2,7-diazaspiro[4.4]nonan-2-yl]ethyl]-4-(trifluoromethyl)-3H-isoindol-1-one
• SMILES: Cc1snnc1[C@@H](c1cccc(N2Cc3c(cc([C@H](C)N4CC[C@]5(CCNC5)C4)cc3C(F)(F)F)C2=O)c1)C1CCC1
• InChI: InChI=1S/C32H36F3N5OS/c1-19(39-12-10-31(18-39)9-11-36-17-31)23-14-25-26(27(15-23)32(33,34)35)16-40(30(25)41)24-8-4-7-22(13-24)28(21-5-3-6-21)29-20(2)42-38-37-29/h4,7-8,13-15,19,21,28,36H,3,5-6,9-12,16-18H2,1-2H3/t19-,28+,31-/m0/s1
• InChIKey: FULHQUMWSMKPGQ-GOVLGDJKSA-N
• XLogP: 6.70
• TPSA: 61.36 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	595.74
LogP ≤ 5	6.70
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 2-[3-[(R)-cyclobutyl-(5-methylthiadiazol-4-yl)methyl]phenyl]-6-[(1S)-1-[(5S)-2,7-diazaspiro[4.4]nonan-2-yl]ethyl]-4-(trifluoromethyl)-3H-isoindol-1-one (CID 178119529) is 2-[3-[(R)-cyclobutyl-(5-methylthiadiazol-4-yl)methyl]phenyl]-6-[(1S)-1-[(5S)-2,7-diazaspiro[4.4]nonan-2-yl]ethyl]-4-(trifluoromethyl)-3H-isoindol-1-one.

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

The canonical SMILES for 2-[3-[(R)-cyclobutyl-(5-methylthiadiazol-4-yl)methyl]phenyl]-6-[(1S)-1-[(5S)-2,7-diazaspiro[4.4]nonan-2-yl]ethyl]-4-(trifluoromethyl)-3H-isoindol-1-one is Cc1snnc1[C@@H](c1cccc(N2Cc3c(cc([C@H](C)N4CC[C@]5(CCNC5)C4)cc3C(F)(F)F)C2=O)c1)C1CCC1.

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

The InChIKey is FULHQUMWSMKPGQ-GOVLGDJKSA-N. The full InChI is InChI=1S/C32H36F3N5OS/c1-19(39-12-10-31(18-39)9-11-36-17-31)23-14-25-26(27(15-23)32(33,34)35)16-40(30(25)41)24-8-4-7-22(13-24)28(21-5-3-6-21)29-20(2)42-38-37-29/h4,7-8,13-15,19,21,28,36H,3,5-6,9-12,16-18H2,1-2H3/t19-,28+,31-/m0/s1.

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

2-[3-[(R)-cyclobutyl-(5-methylthiadiazol-4-yl)methyl]phenyl]-6-[(1S)-1-[(5S)-2,7-diazaspiro[4.4]nonan-2-yl]ethyl]-4-(trifluoromethyl)-3H-isoindol-1-one has a molecular weight of 595.74 g/mol, XLogP of 6.70, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[(R)-cyclobutyl-(5-methylthiadiazol-4-yl)methyl]phenyl]-6-[(1S)-1-[(5S)-2,7-diazaspiro[4.4]nonan-2-yl]ethyl]-4-(trifluoromethyl)-3H-isoindol-1-one is sourced from PubChem (CID 178119529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).