(3S,3aS,6aR)-1-[6-[2-hydroxy-4-(trifluoromethyl)phenyl]-5-methyl-1,2,4-triazin-3-yl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrol-3-ol

C18H19F3N4O2 — CID 171553491

IUPAC(3S,3aS,6aR)-1-[6-[2-hydroxy-4-(trifluoromethyl)phenyl]-5-methyl-1,2,4-triazin-3-yl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrol-3-ol
SMILESCc1nc(N2C[C@@H](O)[C@H]3CCC[C@H]32)nnc1-c1ccc(C(F)(F)F)cc1O
InChIInChI=1S/C18H19F3N4O2/c1-9-16(12-6-5-10(7-14(12)26)18(19,20)21)23-24-17(22-9)25-8-15(27)11-3-2-4-13(11)25/h5-7,11,13,15,26-27H,2-4,8H2,1H3/t11-,13+,15+/m0/s1
InChIKeyRSBCFMQENUKBAE-NJZAAPMLSA-N
MW380.37 g/mol
LogP2.92
Rot. Bonds2

About (3S,3aS,6aR)-1-[6-[2-hydroxy-4-(trifluoromethyl)phenyl]-5-methyl-1,2,4-triazin-3-yl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrol-3-ol

(3S,3aS,6aR)-1-[6-[2-hydroxy-4-(trifluoromethyl)phenyl]-5-methyl-1,2,4-triazin-3-yl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrol-3-ol (PubChem CID 171553491) has the molecular formula C18H19F3N4O2 and a molecular weight of 380.37 g/mol. Its IUPAC name is (3S,3aS,6aR)-1-[6-[2-hydroxy-4-(trifluoromethyl)phenyl]-5-methyl-1,2,4-triazin-3-yl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrol-3-ol.

Molecular Properties

Compound Name(3S,3aS,6aR)-1-[6-[2-hydroxy-4-(trifluoromethyl)phenyl]-5-methyl-1,2,4-triazin-3-yl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrol-3-ol
PubChem CID171553491
Molecular FormulaC18H19F3N4O2
Molecular Weight380.37 g/mol
Exact Mass380.15
IUPAC Name(3S,3aS,6aR)-1-[6-[2-hydroxy-4-(trifluoromethyl)phenyl]-5-methyl-1,2,4-triazin-3-yl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrol-3-ol
SMILESCc1nc(N2C[C@@H](O)[C@H]3CCC[C@H]32)nnc1-c1ccc(C(F)(F)F)cc1O
InChIInChI=1S/C18H19F3N4O2/c1-9-16(12-6-5-10(7-14(12)26)18(19,20)21)23-24-17(22-9)25-8-15(27)11-3-2-4-13(11)25/h5-7,11,13,15,26-27H,2-4,8H2,1H3/t11-,13+,15+/m0/s1
InChIKeyRSBCFMQENUKBAE-NJZAAPMLSA-N
XLogP2.92
TPSA82.37 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.37
LogP ≤ 52.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (3S,3aS,6aR)-1-[6-[2-hydroxy-4-(trifluoromethyl)phenyl]-5-methyl-1,2,4-triazin-3-yl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrol-3-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3S,3aS,6aR)-1-[6-[2-hydroxy-4-(trifluoromethyl)phenyl]-5-methyl-1,2,4-triazin-3-yl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrol-3-ol?
The IUPAC name of (3S,3aS,6aR)-1-[6-[2-hydroxy-4-(trifluoromethyl)phenyl]-5-methyl-1,2,4-triazin-3-yl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrol-3-ol (CID 171553491) is (3S,3aS,6aR)-1-[6-[2-hydroxy-4-(trifluoromethyl)phenyl]-5-methyl-1,2,4-triazin-3-yl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrol-3-ol.
What is the SMILES notation for (3S,3aS,6aR)-1-[6-[2-hydroxy-4-(trifluoromethyl)phenyl]-5-methyl-1,2,4-triazin-3-yl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrol-3-ol?
The canonical SMILES for (3S,3aS,6aR)-1-[6-[2-hydroxy-4-(trifluoromethyl)phenyl]-5-methyl-1,2,4-triazin-3-yl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrol-3-ol is Cc1nc(N2C[C@@H](O)[C@H]3CCC[C@H]32)nnc1-c1ccc(C(F)(F)F)cc1O.
What is the InChIKey of (3S,3aS,6aR)-1-[6-[2-hydroxy-4-(trifluoromethyl)phenyl]-5-methyl-1,2,4-triazin-3-yl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrol-3-ol?
The InChIKey is RSBCFMQENUKBAE-NJZAAPMLSA-N. The full InChI is InChI=1S/C18H19F3N4O2/c1-9-16(12-6-5-10(7-14(12)26)18(19,20)21)23-24-17(22-9)25-8-15(27)11-3-2-4-13(11)25/h5-7,11,13,15,26-27H,2-4,8H2,1H3/t11-,13+,15+/m0/s1.
What are the key properties of (3S,3aS,6aR)-1-[6-[2-hydroxy-4-(trifluoromethyl)phenyl]-5-methyl-1,2,4-triazin-3-yl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrol-3-ol?
(3S,3aS,6aR)-1-[6-[2-hydroxy-4-(trifluoromethyl)phenyl]-5-methyl-1,2,4-triazin-3-yl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrol-3-ol has a molecular weight of 380.37 g/mol, XLogP of 2.92, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,3aS,6aR)-1-[6-[2-hydroxy-4-(trifluoromethyl)phenyl]-5-methyl-1,2,4-triazin-3-yl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrol-3-ol is sourced from PubChem (CID 171553491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).