4-(2,4-dimethoxypyrimidin-5-yl)-2-[[2-(trifluoromethyl)phenyl]methyl]-3,3a,5,6,7,7a-hexahydro-1H-isoindol-4-ol

C22H26F3N3O3 — CID 46953561

IUPAC4-(2,4-dimethoxypyrimidin-5-yl)-2-[[2-(trifluoromethyl)phenyl]methyl]-3,3a,5,6,7,7a-hexahydro-1H-isoindol-4-ol
SMILESCOc1ncc(C2(O)CCCC3CN(Cc4ccccc4C(F)(F)F)CC32)c(OC)n1
InChIInChI=1S/C22H26F3N3O3/c1-30-19-17(10-26-20(27-19)31-2)21(29)9-5-7-15-12-28(13-18(15)21)11-14-6-3-4-8-16(14)22(23,24)25/h3-4,6,8,10,15,18,29H,5,7,9,11-13H2,1-2H3
InChIKeyXSBMWMRBOQHPKG-UHFFFAOYSA-N
MW437.46 g/mol
LogP3.63
Rot. Bonds5

About 4-(2,4-dimethoxypyrimidin-5-yl)-2-[[2-(trifluoromethyl)phenyl]methyl]-3,3a,5,6,7,7a-hexahydro-1H-isoindol-4-ol

4-(2,4-dimethoxypyrimidin-5-yl)-2-[[2-(trifluoromethyl)phenyl]methyl]-3,3a,5,6,7,7a-hexahydro-1H-isoindol-4-ol (PubChem CID 46953561) has the molecular formula C22H26F3N3O3 and a molecular weight of 437.46 g/mol. Its IUPAC name is 4-(2,4-dimethoxypyrimidin-5-yl)-2-[[2-(trifluoromethyl)phenyl]methyl]-3,3a,5,6,7,7a-hexahydro-1H-isoindol-4-ol.

Molecular Properties

Compound Name4-(2,4-dimethoxypyrimidin-5-yl)-2-[[2-(trifluoromethyl)phenyl]methyl]-3,3a,5,6,7,7a-hexahydro-1H-isoindol-4-ol
PubChem CID46953561
Molecular FormulaC22H26F3N3O3
Molecular Weight437.46 g/mol
Exact Mass437.19
IUPAC Name4-(2,4-dimethoxypyrimidin-5-yl)-2-[[2-(trifluoromethyl)phenyl]methyl]-3,3a,5,6,7,7a-hexahydro-1H-isoindol-4-ol
SMILESCOc1ncc(C2(O)CCCC3CN(Cc4ccccc4C(F)(F)F)CC32)c(OC)n1
InChIInChI=1S/C22H26F3N3O3/c1-30-19-17(10-26-20(27-19)31-2)21(29)9-5-7-15-12-28(13-18(15)21)11-14-6-3-4-8-16(14)22(23,24)25/h3-4,6,8,10,15,18,29H,5,7,9,11-13H2,1-2H3
InChIKeyXSBMWMRBOQHPKG-UHFFFAOYSA-N
XLogP3.63
TPSA67.71 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.46
LogP ≤ 53.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-(2,4-dimethoxypyrimidin-5-yl)-2-[[2-(trifluoromethyl)phenyl]methyl]-3,3a,5,6,7,7a-hexahydro-1H-isoindol-4-ol?
The IUPAC name of 4-(2,4-dimethoxypyrimidin-5-yl)-2-[[2-(trifluoromethyl)phenyl]methyl]-3,3a,5,6,7,7a-hexahydro-1H-isoindol-4-ol (CID 46953561) is 4-(2,4-dimethoxypyrimidin-5-yl)-2-[[2-(trifluoromethyl)phenyl]methyl]-3,3a,5,6,7,7a-hexahydro-1H-isoindol-4-ol.
What is the SMILES notation for 4-(2,4-dimethoxypyrimidin-5-yl)-2-[[2-(trifluoromethyl)phenyl]methyl]-3,3a,5,6,7,7a-hexahydro-1H-isoindol-4-ol?
The canonical SMILES for 4-(2,4-dimethoxypyrimidin-5-yl)-2-[[2-(trifluoromethyl)phenyl]methyl]-3,3a,5,6,7,7a-hexahydro-1H-isoindol-4-ol is COc1ncc(C2(O)CCCC3CN(Cc4ccccc4C(F)(F)F)CC32)c(OC)n1.
What is the InChIKey of 4-(2,4-dimethoxypyrimidin-5-yl)-2-[[2-(trifluoromethyl)phenyl]methyl]-3,3a,5,6,7,7a-hexahydro-1H-isoindol-4-ol?
The InChIKey is XSBMWMRBOQHPKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26F3N3O3/c1-30-19-17(10-26-20(27-19)31-2)21(29)9-5-7-15-12-28(13-18(15)21)11-14-6-3-4-8-16(14)22(23,24)25/h3-4,6,8,10,15,18,29H,5,7,9,11-13H2,1-2H3.
What are the key properties of 4-(2,4-dimethoxypyrimidin-5-yl)-2-[[2-(trifluoromethyl)phenyl]methyl]-3,3a,5,6,7,7a-hexahydro-1H-isoindol-4-ol?
4-(2,4-dimethoxypyrimidin-5-yl)-2-[[2-(trifluoromethyl)phenyl]methyl]-3,3a,5,6,7,7a-hexahydro-1H-isoindol-4-ol has a molecular weight of 437.46 g/mol, XLogP of 3.63, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,4-dimethoxypyrimidin-5-yl)-2-[[2-(trifluoromethyl)phenyl]methyl]-3,3a,5,6,7,7a-hexahydro-1H-isoindol-4-ol is sourced from PubChem (CID 46953561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).