(3aR,5R,6R,7aS)-6-(4-methylpiperazin-1-yl)-2-[2-(trifluoromethyl)pyrimidin-4-yl]-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol

C18H26F3N5O — CID 172660202

IUPAC(3aR,5R,6R,7aS)-6-(4-methylpiperazin-1-yl)-2-[2-(trifluoromethyl)pyrimidin-4-yl]-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol
SMILESCN1CCN([C@@H]2C[C@@H]3CN(c4ccnc(C(F)(F)F)n4)C[C@@H]3C[C@H]2O)CC1
InChIInChI=1S/C18H26F3N5O/c1-24-4-6-25(7-5-24)14-8-12-10-26(11-13(12)9-15(14)27)16-2-3-22-17(23-16)18(19,20)21/h2-3,12-15,27H,4-11H2,1H3/t12-,13+,14-,15-/m1/s1
InChIKeyFSTOLYSJZGZMLI-LXTVHRRPSA-N
MW385.43 g/mol
LogP1.32
Rot. Bonds2

About (3aR,5R,6R,7aS)-6-(4-methylpiperazin-1-yl)-2-[2-(trifluoromethyl)pyrimidin-4-yl]-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol

(3aR,5R,6R,7aS)-6-(4-methylpiperazin-1-yl)-2-[2-(trifluoromethyl)pyrimidin-4-yl]-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol (PubChem CID 172660202) has the molecular formula C18H26F3N5O and a molecular weight of 385.43 g/mol. Its IUPAC name is (3aR,5R,6R,7aS)-6-(4-methylpiperazin-1-yl)-2-[2-(trifluoromethyl)pyrimidin-4-yl]-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol.

Molecular Properties

Compound Name(3aR,5R,6R,7aS)-6-(4-methylpiperazin-1-yl)-2-[2-(trifluoromethyl)pyrimidin-4-yl]-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol
PubChem CID172660202
Molecular FormulaC18H26F3N5O
Molecular Weight385.43 g/mol
Exact Mass385.21
IUPAC Name(3aR,5R,6R,7aS)-6-(4-methylpiperazin-1-yl)-2-[2-(trifluoromethyl)pyrimidin-4-yl]-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol
SMILESCN1CCN([C@@H]2C[C@@H]3CN(c4ccnc(C(F)(F)F)n4)C[C@@H]3C[C@H]2O)CC1
InChIInChI=1S/C18H26F3N5O/c1-24-4-6-25(7-5-24)14-8-12-10-26(11-13(12)9-15(14)27)16-2-3-22-17(23-16)18(19,20)21/h2-3,12-15,27H,4-11H2,1H3/t12-,13+,14-,15-/m1/s1
InChIKeyFSTOLYSJZGZMLI-LXTVHRRPSA-N
XLogP1.32
TPSA55.73 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.43
LogP ≤ 51.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (3aR,5R,6R,7aS)-6-(4-methylpiperazin-1-yl)-2-[2-(trifluoromethyl)pyrimidin-4-yl]-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3aR,5R,6R,7aS)-6-(4-methylpiperazin-1-yl)-2-[2-(trifluoromethyl)pyrimidin-4-yl]-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol?
The IUPAC name of (3aR,5R,6R,7aS)-6-(4-methylpiperazin-1-yl)-2-[2-(trifluoromethyl)pyrimidin-4-yl]-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol (CID 172660202) is (3aR,5R,6R,7aS)-6-(4-methylpiperazin-1-yl)-2-[2-(trifluoromethyl)pyrimidin-4-yl]-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol.
What is the SMILES notation for (3aR,5R,6R,7aS)-6-(4-methylpiperazin-1-yl)-2-[2-(trifluoromethyl)pyrimidin-4-yl]-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol?
The canonical SMILES for (3aR,5R,6R,7aS)-6-(4-methylpiperazin-1-yl)-2-[2-(trifluoromethyl)pyrimidin-4-yl]-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol is CN1CCN([C@@H]2C[C@@H]3CN(c4ccnc(C(F)(F)F)n4)C[C@@H]3C[C@H]2O)CC1.
What is the InChIKey of (3aR,5R,6R,7aS)-6-(4-methylpiperazin-1-yl)-2-[2-(trifluoromethyl)pyrimidin-4-yl]-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol?
The InChIKey is FSTOLYSJZGZMLI-LXTVHRRPSA-N. The full InChI is InChI=1S/C18H26F3N5O/c1-24-4-6-25(7-5-24)14-8-12-10-26(11-13(12)9-15(14)27)16-2-3-22-17(23-16)18(19,20)21/h2-3,12-15,27H,4-11H2,1H3/t12-,13+,14-,15-/m1/s1.
What are the key properties of (3aR,5R,6R,7aS)-6-(4-methylpiperazin-1-yl)-2-[2-(trifluoromethyl)pyrimidin-4-yl]-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol?
(3aR,5R,6R,7aS)-6-(4-methylpiperazin-1-yl)-2-[2-(trifluoromethyl)pyrimidin-4-yl]-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol has a molecular weight of 385.43 g/mol, XLogP of 1.32, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,5R,6R,7aS)-6-(4-methylpiperazin-1-yl)-2-[2-(trifluoromethyl)pyrimidin-4-yl]-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol is sourced from PubChem (CID 172660202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).