(3S,3aR,6R,6aR)-3-[2-[4-(2,2,2-trifluoroethyl)phenyl]imidazol-1-yl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-ol

C17H17F3N2O3 — CID 165421053

IUPAC(3S,3aR,6R,6aR)-3-[2-[4-(2,2,2-trifluoroethyl)phenyl]imidazol-1-yl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-ol
SMILESO[C@@H]1CO[C@H]2[C@@H]1OC[C@@H]2n1ccnc1-c1ccc(CC(F)(F)F)cc1
InChIInChI=1S/C17H17F3N2O3/c18-17(19,20)7-10-1-3-11(4-2-10)16-21-5-6-22(16)12-8-24-15-13(23)9-25-14(12)15/h1-6,12-15,23H,7-9H2/t12-,13+,14+,15+/m0/s1
InChIKeyNQUZXNCTOBIVLT-GBJTYRQASA-N
MW354.33 g/mol
LogP2.35
Rot. Bonds3

About (3S,3aR,6R,6aR)-3-[2-[4-(2,2,2-trifluoroethyl)phenyl]imidazol-1-yl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-ol

(3S,3aR,6R,6aR)-3-[2-[4-(2,2,2-trifluoroethyl)phenyl]imidazol-1-yl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-ol (PubChem CID 165421053) has the molecular formula C17H17F3N2O3 and a molecular weight of 354.33 g/mol. Its IUPAC name is (3S,3aR,6R,6aR)-3-[2-[4-(2,2,2-trifluoroethyl)phenyl]imidazol-1-yl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-ol.

Molecular Properties

Compound Name(3S,3aR,6R,6aR)-3-[2-[4-(2,2,2-trifluoroethyl)phenyl]imidazol-1-yl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-ol
PubChem CID165421053
Molecular FormulaC17H17F3N2O3
Molecular Weight354.33 g/mol
Exact Mass354.12
IUPAC Name(3S,3aR,6R,6aR)-3-[2-[4-(2,2,2-trifluoroethyl)phenyl]imidazol-1-yl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-ol
SMILESO[C@@H]1CO[C@H]2[C@@H]1OC[C@@H]2n1ccnc1-c1ccc(CC(F)(F)F)cc1
InChIInChI=1S/C17H17F3N2O3/c18-17(19,20)7-10-1-3-11(4-2-10)16-21-5-6-22(16)12-8-24-15-13(23)9-25-14(12)15/h1-6,12-15,23H,7-9H2/t12-,13+,14+,15+/m0/s1
InChIKeyNQUZXNCTOBIVLT-GBJTYRQASA-N
XLogP2.35
TPSA56.51 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.33
LogP ≤ 52.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (3S,3aR,6R,6aR)-3-[2-[4-(2,2,2-trifluoroethyl)phenyl]imidazol-1-yl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3S,3aR,6R,6aR)-3-[2-[4-(2,2,2-trifluoroethyl)phenyl]imidazol-1-yl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-ol?
The IUPAC name of (3S,3aR,6R,6aR)-3-[2-[4-(2,2,2-trifluoroethyl)phenyl]imidazol-1-yl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-ol (CID 165421053) is (3S,3aR,6R,6aR)-3-[2-[4-(2,2,2-trifluoroethyl)phenyl]imidazol-1-yl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-ol.
What is the SMILES notation for (3S,3aR,6R,6aR)-3-[2-[4-(2,2,2-trifluoroethyl)phenyl]imidazol-1-yl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-ol?
The canonical SMILES for (3S,3aR,6R,6aR)-3-[2-[4-(2,2,2-trifluoroethyl)phenyl]imidazol-1-yl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-ol is O[C@@H]1CO[C@H]2[C@@H]1OC[C@@H]2n1ccnc1-c1ccc(CC(F)(F)F)cc1.
What is the InChIKey of (3S,3aR,6R,6aR)-3-[2-[4-(2,2,2-trifluoroethyl)phenyl]imidazol-1-yl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-ol?
The InChIKey is NQUZXNCTOBIVLT-GBJTYRQASA-N. The full InChI is InChI=1S/C17H17F3N2O3/c18-17(19,20)7-10-1-3-11(4-2-10)16-21-5-6-22(16)12-8-24-15-13(23)9-25-14(12)15/h1-6,12-15,23H,7-9H2/t12-,13+,14+,15+/m0/s1.
What are the key properties of (3S,3aR,6R,6aR)-3-[2-[4-(2,2,2-trifluoroethyl)phenyl]imidazol-1-yl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-ol?
(3S,3aR,6R,6aR)-3-[2-[4-(2,2,2-trifluoroethyl)phenyl]imidazol-1-yl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-ol has a molecular weight of 354.33 g/mol, XLogP of 2.35, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,3aR,6R,6aR)-3-[2-[4-(2,2,2-trifluoroethyl)phenyl]imidazol-1-yl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-ol is sourced from PubChem (CID 165421053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).