6-[(8,8-difluoro-6-azaspiro[2.5]octan-6-yl)methyl]-2-[3-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]phenyl]-4-(trifluoromethyl)-3H-isoindol-1-one

C30H30F5N5O2 — CID 139349444

IUPAC6-[(8,8-difluoro-6-azaspiro[2.5]octan-6-yl)methyl]-2-[3-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]phenyl]-4-(trifluoromethyl)-3H-isoindol-1-one
SMILESCn1cnnc1CC1(c2cccc(N3Cc4c(cc(CN5CCC6(CC6)C(F)(F)C5)cc4C(F)(F)F)C3=O)c2)COC1
InChIInChI=1S/C30H30F5N5O2/c1-38-18-36-37-25(38)12-27(16-42-17-27)20-3-2-4-21(11-20)40-14-23-22(26(40)41)9-19(10-24(23)30(33,34)35)13-39-8-7-28(5-6-28)29(31,32)15-39/h2-4,9-11,18H,5-8,12-17H2,1H3
InChIKeyPLXUZFGLOYFGII-UHFFFAOYSA-N
MW587.59 g/mol
LogP5.13
Rot. Bonds6

About 6-[(8,8-difluoro-6-azaspiro[2.5]octan-6-yl)methyl]-2-[3-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]phenyl]-4-(trifluoromethyl)-3H-isoindol-1-one

6-[(8,8-difluoro-6-azaspiro[2.5]octan-6-yl)methyl]-2-[3-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]phenyl]-4-(trifluoromethyl)-3H-isoindol-1-one (PubChem CID 139349444) has the molecular formula C30H30F5N5O2 and a molecular weight of 587.59 g/mol. Its IUPAC name is 6-[(8,8-difluoro-6-azaspiro[2.5]octan-6-yl)methyl]-2-[3-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]phenyl]-4-(trifluoromethyl)-3H-isoindol-1-one.

Molecular Properties

Compound Name6-[(8,8-difluoro-6-azaspiro[2.5]octan-6-yl)methyl]-2-[3-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]phenyl]-4-(trifluoromethyl)-3H-isoindol-1-one
PubChem CID139349444
Molecular FormulaC30H30F5N5O2
Molecular Weight587.59 g/mol
Exact Mass587.23
IUPAC Name6-[(8,8-difluoro-6-azaspiro[2.5]octan-6-yl)methyl]-2-[3-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]phenyl]-4-(trifluoromethyl)-3H-isoindol-1-one
SMILESCn1cnnc1CC1(c2cccc(N3Cc4c(cc(CN5CCC6(CC6)C(F)(F)C5)cc4C(F)(F)F)C3=O)c2)COC1
InChIInChI=1S/C30H30F5N5O2/c1-38-18-36-37-25(38)12-27(16-42-17-27)20-3-2-4-21(11-20)40-14-23-22(26(40)41)9-19(10-24(23)30(33,34)35)13-39-8-7-28(5-6-28)29(31,32)15-39/h2-4,9-11,18H,5-8,12-17H2,1H3
InChIKeyPLXUZFGLOYFGII-UHFFFAOYSA-N
XLogP5.13
TPSA63.49 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500587.59
LogP ≤ 55.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 6-[(8,8-difluoro-6-azaspiro[2.5]octan-6-yl)methyl]-2-[3-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]phenyl]-4-(trifluoromethyl)-3H-isoindol-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-[(8,8-difluoro-6-azaspiro[2.5]octan-6-yl)methyl]-2-[3-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]phenyl]-4-(trifluoromethyl)-3H-isoindol-1-one?
The IUPAC name of 6-[(8,8-difluoro-6-azaspiro[2.5]octan-6-yl)methyl]-2-[3-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]phenyl]-4-(trifluoromethyl)-3H-isoindol-1-one (CID 139349444) is 6-[(8,8-difluoro-6-azaspiro[2.5]octan-6-yl)methyl]-2-[3-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]phenyl]-4-(trifluoromethyl)-3H-isoindol-1-one.
What is the SMILES notation for 6-[(8,8-difluoro-6-azaspiro[2.5]octan-6-yl)methyl]-2-[3-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]phenyl]-4-(trifluoromethyl)-3H-isoindol-1-one?
The canonical SMILES for 6-[(8,8-difluoro-6-azaspiro[2.5]octan-6-yl)methyl]-2-[3-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]phenyl]-4-(trifluoromethyl)-3H-isoindol-1-one is Cn1cnnc1CC1(c2cccc(N3Cc4c(cc(CN5CCC6(CC6)C(F)(F)C5)cc4C(F)(F)F)C3=O)c2)COC1.
What is the InChIKey of 6-[(8,8-difluoro-6-azaspiro[2.5]octan-6-yl)methyl]-2-[3-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]phenyl]-4-(trifluoromethyl)-3H-isoindol-1-one?
The InChIKey is PLXUZFGLOYFGII-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H30F5N5O2/c1-38-18-36-37-25(38)12-27(16-42-17-27)20-3-2-4-21(11-20)40-14-23-22(26(40)41)9-19(10-24(23)30(33,34)35)13-39-8-7-28(5-6-28)29(31,32)15-39/h2-4,9-11,18H,5-8,12-17H2,1H3.
What are the key properties of 6-[(8,8-difluoro-6-azaspiro[2.5]octan-6-yl)methyl]-2-[3-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]phenyl]-4-(trifluoromethyl)-3H-isoindol-1-one?
6-[(8,8-difluoro-6-azaspiro[2.5]octan-6-yl)methyl]-2-[3-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]phenyl]-4-(trifluoromethyl)-3H-isoindol-1-one has a molecular weight of 587.59 g/mol, XLogP of 5.13, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(8,8-difluoro-6-azaspiro[2.5]octan-6-yl)methyl]-2-[3-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]phenyl]-4-(trifluoromethyl)-3H-isoindol-1-one is sourced from PubChem (CID 139349444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).