2-[3-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]phenyl]-6-morpholin-4-yl-4-(trifluoromethyl)-3H-isoindol-1-one

C26H26F3N5O3 — CID 139349622

IUPAC2-[3-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]phenyl]-6-morpholin-4-yl-4-(trifluoromethyl)-3H-isoindol-1-one
SMILESCn1cnnc1CC1(c2cccc(N3Cc4c(cc(N5CCOCC5)cc4C(F)(F)F)C3=O)c2)COC1
InChIInChI=1S/C26H26F3N5O3/c1-32-16-30-31-23(32)12-25(14-37-15-25)17-3-2-4-18(9-17)34-13-21-20(24(34)35)10-19(11-22(21)26(27,28)29)33-5-7-36-8-6-33/h2-4,9-11,16H,5-8,12-15H2,1H3
InChIKeyLSIJAXHCLDROTC-UHFFFAOYSA-N
MW513.52 g/mol
LogP3.34
Rot. Bonds5

About 2-[3-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]phenyl]-6-morpholin-4-yl-4-(trifluoromethyl)-3H-isoindol-1-one

2-[3-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]phenyl]-6-morpholin-4-yl-4-(trifluoromethyl)-3H-isoindol-1-one (PubChem CID 139349622) has the molecular formula C26H26F3N5O3 and a molecular weight of 513.52 g/mol. Its IUPAC name is 2-[3-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]phenyl]-6-morpholin-4-yl-4-(trifluoromethyl)-3H-isoindol-1-one.

Molecular Properties

Compound Name2-[3-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]phenyl]-6-morpholin-4-yl-4-(trifluoromethyl)-3H-isoindol-1-one
PubChem CID139349622
Molecular FormulaC26H26F3N5O3
Molecular Weight513.52 g/mol
Exact Mass513.20
IUPAC Name2-[3-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]phenyl]-6-morpholin-4-yl-4-(trifluoromethyl)-3H-isoindol-1-one
SMILESCn1cnnc1CC1(c2cccc(N3Cc4c(cc(N5CCOCC5)cc4C(F)(F)F)C3=O)c2)COC1
InChIInChI=1S/C26H26F3N5O3/c1-32-16-30-31-23(32)12-25(14-37-15-25)17-3-2-4-18(9-17)34-13-21-20(24(34)35)10-19(11-22(21)26(27,28)29)33-5-7-36-8-6-33/h2-4,9-11,16H,5-8,12-15H2,1H3
InChIKeyLSIJAXHCLDROTC-UHFFFAOYSA-N
XLogP3.34
TPSA72.72 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500513.52
LogP ≤ 53.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 2-[3-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]phenyl]-6-morpholin-4-yl-4-(trifluoromethyl)-3H-isoindol-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]phenyl]-6-morpholin-4-yl-4-(trifluoromethyl)-3H-isoindol-1-one?
The IUPAC name of 2-[3-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]phenyl]-6-morpholin-4-yl-4-(trifluoromethyl)-3H-isoindol-1-one (CID 139349622) is 2-[3-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]phenyl]-6-morpholin-4-yl-4-(trifluoromethyl)-3H-isoindol-1-one.
What is the SMILES notation for 2-[3-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]phenyl]-6-morpholin-4-yl-4-(trifluoromethyl)-3H-isoindol-1-one?
The canonical SMILES for 2-[3-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]phenyl]-6-morpholin-4-yl-4-(trifluoromethyl)-3H-isoindol-1-one is Cn1cnnc1CC1(c2cccc(N3Cc4c(cc(N5CCOCC5)cc4C(F)(F)F)C3=O)c2)COC1.
What is the InChIKey of 2-[3-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]phenyl]-6-morpholin-4-yl-4-(trifluoromethyl)-3H-isoindol-1-one?
The InChIKey is LSIJAXHCLDROTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26F3N5O3/c1-32-16-30-31-23(32)12-25(14-37-15-25)17-3-2-4-18(9-17)34-13-21-20(24(34)35)10-19(11-22(21)26(27,28)29)33-5-7-36-8-6-33/h2-4,9-11,16H,5-8,12-15H2,1H3.
What are the key properties of 2-[3-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]phenyl]-6-morpholin-4-yl-4-(trifluoromethyl)-3H-isoindol-1-one?
2-[3-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]phenyl]-6-morpholin-4-yl-4-(trifluoromethyl)-3H-isoindol-1-one has a molecular weight of 513.52 g/mol, XLogP of 3.34, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]phenyl]-6-morpholin-4-yl-4-(trifluoromethyl)-3H-isoindol-1-one is sourced from PubChem (CID 139349622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).