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

C17H25F3N4O — CID 162636329

IUPAC(3aS,4S,7aR)-4-ethyl-2-[2-(ethylamino)-6-(trifluoromethyl)pyrimidin-4-yl]-3,3a,5,6,7,7a-hexahydro-1H-isoindol-4-ol
SMILESCCNc1nc(N2C[C@@H]3CCC[C@@](O)(CC)[C@@H]3C2)cc(C(F)(F)F)n1
InChIInChI=1S/C17H25F3N4O/c1-3-16(25)7-5-6-11-9-24(10-12(11)16)14-8-13(17(18,19)20)22-15(23-14)21-4-2/h8,11-12,25H,3-7,9-10H2,1-2H3,(H,21,22,23)/t11-,12+,16-/m0/s1
InChIKeyVDDKPDJXRZXIRW-OZVIIMIRSA-N
MW358.41 g/mol
LogP3.30
Rot. Bonds4

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

(3aS,4S,7aR)-4-ethyl-2-[2-(ethylamino)-6-(trifluoromethyl)pyrimidin-4-yl]-3,3a,5,6,7,7a-hexahydro-1H-isoindol-4-ol (PubChem CID 162636329) has the molecular formula C17H25F3N4O and a molecular weight of 358.41 g/mol. Its IUPAC name is (3aS,4S,7aR)-4-ethyl-2-[2-(ethylamino)-6-(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-(ethylamino)-6-(trifluoromethyl)pyrimidin-4-yl]-3,3a,5,6,7,7a-hexahydro-1H-isoindol-4-ol
PubChem CID162636329
Molecular FormulaC17H25F3N4O
Molecular Weight358.41 g/mol
Exact Mass358.20
IUPAC Name(3aS,4S,7aR)-4-ethyl-2-[2-(ethylamino)-6-(trifluoromethyl)pyrimidin-4-yl]-3,3a,5,6,7,7a-hexahydro-1H-isoindol-4-ol
SMILESCCNc1nc(N2C[C@@H]3CCC[C@@](O)(CC)[C@@H]3C2)cc(C(F)(F)F)n1
InChIInChI=1S/C17H25F3N4O/c1-3-16(25)7-5-6-11-9-24(10-12(11)16)14-8-13(17(18,19)20)22-15(23-14)21-4-2/h8,11-12,25H,3-7,9-10H2,1-2H3,(H,21,22,23)/t11-,12+,16-/m0/s1
InChIKeyVDDKPDJXRZXIRW-OZVIIMIRSA-N
XLogP3.30
TPSA61.28 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.41
LogP ≤ 53.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (3aS,4S,7aR)-4-ethyl-2-[2-(ethylamino)-6-(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-(ethylamino)-6-(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-(ethylamino)-6-(trifluoromethyl)pyrimidin-4-yl]-3,3a,5,6,7,7a-hexahydro-1H-isoindol-4-ol (CID 162636329) is (3aS,4S,7aR)-4-ethyl-2-[2-(ethylamino)-6-(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-(ethylamino)-6-(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-(ethylamino)-6-(trifluoromethyl)pyrimidin-4-yl]-3,3a,5,6,7,7a-hexahydro-1H-isoindol-4-ol is CCNc1nc(N2C[C@@H]3CCC[C@@](O)(CC)[C@@H]3C2)cc(C(F)(F)F)n1.
What is the InChIKey of (3aS,4S,7aR)-4-ethyl-2-[2-(ethylamino)-6-(trifluoromethyl)pyrimidin-4-yl]-3,3a,5,6,7,7a-hexahydro-1H-isoindol-4-ol?
The InChIKey is VDDKPDJXRZXIRW-OZVIIMIRSA-N. The full InChI is InChI=1S/C17H25F3N4O/c1-3-16(25)7-5-6-11-9-24(10-12(11)16)14-8-13(17(18,19)20)22-15(23-14)21-4-2/h8,11-12,25H,3-7,9-10H2,1-2H3,(H,21,22,23)/t11-,12+,16-/m0/s1.
What are the key properties of (3aS,4S,7aR)-4-ethyl-2-[2-(ethylamino)-6-(trifluoromethyl)pyrimidin-4-yl]-3,3a,5,6,7,7a-hexahydro-1H-isoindol-4-ol?
(3aS,4S,7aR)-4-ethyl-2-[2-(ethylamino)-6-(trifluoromethyl)pyrimidin-4-yl]-3,3a,5,6,7,7a-hexahydro-1H-isoindol-4-ol has a molecular weight of 358.41 g/mol, XLogP of 3.30, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,4S,7aR)-4-ethyl-2-[2-(ethylamino)-6-(trifluoromethyl)pyrimidin-4-yl]-3,3a,5,6,7,7a-hexahydro-1H-isoindol-4-ol is sourced from PubChem (CID 162636329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).