(3aS,4S,7aR)-4-ethyl-2-[2-(trifluoromethyl)pyrimidin-4-yl]-3,3a,5,6,7,7a-hexahydro-1H-isoindol-4-ol

C15H20F3N3O — CID 162625600

IUPAC(3aS,4S,7aR)-4-ethyl-2-[2-(trifluoromethyl)pyrimidin-4-yl]-3,3a,5,6,7,7a-hexahydro-1H-isoindol-4-ol
SMILESCC[C@]1(O)CCC[C@H]2CN(c3ccnc(C(F)(F)F)n3)C[C@H]21
InChIInChI=1S/C15H20F3N3O/c1-2-14(22)6-3-4-10-8-21(9-11(10)14)12-5-7-19-13(20-12)15(16,17)18/h5,7,10-11,22H,2-4,6,8-9H2,1H3/t10-,11+,14-/m0/s1
InChIKeyZLHGMGQOZYVWHB-WDMOLILDSA-N
MW315.34 g/mol
LogP2.87
Rot. Bonds2

About (3aS,4S,7aR)-4-ethyl-2-[2-(trifluoromethyl)pyrimidin-4-yl]-3,3a,5,6,7,7a-hexahydro-1H-isoindol-4-ol

(3aS,4S,7aR)-4-ethyl-2-[2-(trifluoromethyl)pyrimidin-4-yl]-3,3a,5,6,7,7a-hexahydro-1H-isoindol-4-ol (PubChem CID 162625600) has the molecular formula C15H20F3N3O and a molecular weight of 315.34 g/mol. Its IUPAC name is (3aS,4S,7aR)-4-ethyl-2-[2-(trifluoromethyl)pyrimidin-4-yl]-3,3a,5,6,7,7a-hexahydro-1H-isoindol-4-ol.

Molecular Properties

Compound Name(3aS,4S,7aR)-4-ethyl-2-[2-(trifluoromethyl)pyrimidin-4-yl]-3,3a,5,6,7,7a-hexahydro-1H-isoindol-4-ol
PubChem CID162625600
Molecular FormulaC15H20F3N3O
Molecular Weight315.34 g/mol
Exact Mass315.16
IUPAC Name(3aS,4S,7aR)-4-ethyl-2-[2-(trifluoromethyl)pyrimidin-4-yl]-3,3a,5,6,7,7a-hexahydro-1H-isoindol-4-ol
SMILESCC[C@]1(O)CCC[C@H]2CN(c3ccnc(C(F)(F)F)n3)C[C@H]21
InChIInChI=1S/C15H20F3N3O/c1-2-14(22)6-3-4-10-8-21(9-11(10)14)12-5-7-19-13(20-12)15(16,17)18/h5,7,10-11,22H,2-4,6,8-9H2,1H3/t10-,11+,14-/m0/s1
InChIKeyZLHGMGQOZYVWHB-WDMOLILDSA-N
XLogP2.87
TPSA49.25 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.34
LogP ≤ 52.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (3aS,4S,7aR)-4-ethyl-2-[2-(trifluoromethyl)pyrimidin-4-yl]-3,3a,5,6,7,7a-hexahydro-1H-isoindol-4-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3aS,4S,7aR)-4-ethyl-2-[2-(trifluoromethyl)pyrimidin-4-yl]-3,3a,5,6,7,7a-hexahydro-1H-isoindol-4-ol?
The IUPAC name of (3aS,4S,7aR)-4-ethyl-2-[2-(trifluoromethyl)pyrimidin-4-yl]-3,3a,5,6,7,7a-hexahydro-1H-isoindol-4-ol (CID 162625600) is (3aS,4S,7aR)-4-ethyl-2-[2-(trifluoromethyl)pyrimidin-4-yl]-3,3a,5,6,7,7a-hexahydro-1H-isoindol-4-ol.
What is the SMILES notation for (3aS,4S,7aR)-4-ethyl-2-[2-(trifluoromethyl)pyrimidin-4-yl]-3,3a,5,6,7,7a-hexahydro-1H-isoindol-4-ol?
The canonical SMILES for (3aS,4S,7aR)-4-ethyl-2-[2-(trifluoromethyl)pyrimidin-4-yl]-3,3a,5,6,7,7a-hexahydro-1H-isoindol-4-ol is CC[C@]1(O)CCC[C@H]2CN(c3ccnc(C(F)(F)F)n3)C[C@H]21.
What is the InChIKey of (3aS,4S,7aR)-4-ethyl-2-[2-(trifluoromethyl)pyrimidin-4-yl]-3,3a,5,6,7,7a-hexahydro-1H-isoindol-4-ol?
The InChIKey is ZLHGMGQOZYVWHB-WDMOLILDSA-N. The full InChI is InChI=1S/C15H20F3N3O/c1-2-14(22)6-3-4-10-8-21(9-11(10)14)12-5-7-19-13(20-12)15(16,17)18/h5,7,10-11,22H,2-4,6,8-9H2,1H3/t10-,11+,14-/m0/s1.
What are the key properties of (3aS,4S,7aR)-4-ethyl-2-[2-(trifluoromethyl)pyrimidin-4-yl]-3,3a,5,6,7,7a-hexahydro-1H-isoindol-4-ol?
(3aS,4S,7aR)-4-ethyl-2-[2-(trifluoromethyl)pyrimidin-4-yl]-3,3a,5,6,7,7a-hexahydro-1H-isoindol-4-ol has a molecular weight of 315.34 g/mol, XLogP of 2.87, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,4S,7aR)-4-ethyl-2-[2-(trifluoromethyl)pyrimidin-4-yl]-3,3a,5,6,7,7a-hexahydro-1H-isoindol-4-ol is sourced from PubChem (CID 162625600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).