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

C29H32F3N5O3 — CID 139350746

IUPAC6-[[(2R,6S)-2,6-dimethylmorpholin-4-yl]methyl]-2-[3-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]phenyl]-4-(trifluoromethyl)-3H-isoindol-1-one
SMILESC[C@@H]1CN(Cc2cc3c(c(C(F)(F)F)c2)CN(c2cccc(C4(Cc5nncn5C)COC4)c2)C3=O)C[C@H](C)O1
InChIInChI=1S/C29H32F3N5O3/c1-18-11-36(12-19(2)40-18)13-20-7-23-24(25(8-20)29(30,31)32)14-37(27(23)38)22-6-4-5-21(9-22)28(15-39-16-28)10-26-34-33-17-35(26)3/h4-9,17-19H,10-16H2,1-3H3/t18-,19+
InChIKeyUEPAAKYKLPFQDT-KDURUIRLSA-N
MW555.60 g/mol
LogP4.11
Rot. Bonds6

About 6-[[(2R,6S)-2,6-dimethylmorpholin-4-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-[[(2R,6S)-2,6-dimethylmorpholin-4-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 139350746) has the molecular formula C29H32F3N5O3 and a molecular weight of 555.60 g/mol. Its IUPAC name is 6-[[(2R,6S)-2,6-dimethylmorpholin-4-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-[[(2R,6S)-2,6-dimethylmorpholin-4-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 CID139350746
Molecular FormulaC29H32F3N5O3
Molecular Weight555.60 g/mol
Exact Mass555.25
IUPAC Name6-[[(2R,6S)-2,6-dimethylmorpholin-4-yl]methyl]-2-[3-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]phenyl]-4-(trifluoromethyl)-3H-isoindol-1-one
SMILESC[C@@H]1CN(Cc2cc3c(c(C(F)(F)F)c2)CN(c2cccc(C4(Cc5nncn5C)COC4)c2)C3=O)C[C@H](C)O1
InChIInChI=1S/C29H32F3N5O3/c1-18-11-36(12-19(2)40-18)13-20-7-23-24(25(8-20)29(30,31)32)14-37(27(23)38)22-6-4-5-21(9-22)28(15-39-16-28)10-26-34-33-17-35(26)3/h4-9,17-19H,10-16H2,1-3H3/t18-,19+
InChIKeyUEPAAKYKLPFQDT-KDURUIRLSA-N
XLogP4.11
TPSA72.72 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500555.60
LogP ≤ 54.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 6-[[(2R,6S)-2,6-dimethylmorpholin-4-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-[[(2R,6S)-2,6-dimethylmorpholin-4-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-[[(2R,6S)-2,6-dimethylmorpholin-4-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 139350746) is 6-[[(2R,6S)-2,6-dimethylmorpholin-4-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-[[(2R,6S)-2,6-dimethylmorpholin-4-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-[[(2R,6S)-2,6-dimethylmorpholin-4-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 C[C@@H]1CN(Cc2cc3c(c(C(F)(F)F)c2)CN(c2cccc(C4(Cc5nncn5C)COC4)c2)C3=O)C[C@H](C)O1.
What is the InChIKey of 6-[[(2R,6S)-2,6-dimethylmorpholin-4-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 UEPAAKYKLPFQDT-KDURUIRLSA-N. The full InChI is InChI=1S/C29H32F3N5O3/c1-18-11-36(12-19(2)40-18)13-20-7-23-24(25(8-20)29(30,31)32)14-37(27(23)38)22-6-4-5-21(9-22)28(15-39-16-28)10-26-34-33-17-35(26)3/h4-9,17-19H,10-16H2,1-3H3/t18-,19+.
What are the key properties of 6-[[(2R,6S)-2,6-dimethylmorpholin-4-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-[[(2R,6S)-2,6-dimethylmorpholin-4-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 555.60 g/mol, XLogP of 4.11, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[(2R,6S)-2,6-dimethylmorpholin-4-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 139350746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).