(1S,3aR,7aR)-5-benzyl-1-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridine;2,2,2-trifluoroacetic acid

C20H25F3N4O3 — CID 155842880

IUPAC(1S,3aR,7aR)-5-benzyl-1-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridine;2,2,2-trifluoroacetic acid
SMILESCc1nc(C[C@@H]2OC[C@H]3CN(Cc4ccccc4)CC[C@H]32)n[nH]1.O=C(O)C(F)(F)F
InChIInChI=1S/C18H24N4O.C2HF3O2/c1-13-19-18(21-20-13)9-17-16-7-8-22(11-15(16)12-23-17)10-14-5-3-2-4-6-14;3-2(4,5)1(6)7/h2-6,15-17H,7-12H2,1H3,(H,19,20,21);(H,6,7)/t15-,16-,17+;/m1./s1
InChIKeyVRUCYOBFBFGAFK-QEFLZESTSA-N
MW426.44 g/mol
LogP2.83
Rot. Bonds4

About (1S,3aR,7aR)-5-benzyl-1-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridine;2,2,2-trifluoroacetic acid

(1S,3aR,7aR)-5-benzyl-1-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridine;2,2,2-trifluoroacetic acid (PubChem CID 155842880) has the molecular formula C20H25F3N4O3 and a molecular weight of 426.44 g/mol. Its IUPAC name is (1S,3aR,7aR)-5-benzyl-1-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridine;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name(1S,3aR,7aR)-5-benzyl-1-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridine;2,2,2-trifluoroacetic acid
PubChem CID155842880
Molecular FormulaC20H25F3N4O3
Molecular Weight426.44 g/mol
Exact Mass426.19
IUPAC Name(1S,3aR,7aR)-5-benzyl-1-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridine;2,2,2-trifluoroacetic acid
SMILESCc1nc(C[C@@H]2OC[C@H]3CN(Cc4ccccc4)CC[C@H]32)n[nH]1.O=C(O)C(F)(F)F
InChIInChI=1S/C18H24N4O.C2HF3O2/c1-13-19-18(21-20-13)9-17-16-7-8-22(11-15(16)12-23-17)10-14-5-3-2-4-6-14;3-2(4,5)1(6)7/h2-6,15-17H,7-12H2,1H3,(H,19,20,21);(H,6,7)/t15-,16-,17+;/m1./s1
InChIKeyVRUCYOBFBFGAFK-QEFLZESTSA-N
XLogP2.83
TPSA91.34 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.44
LogP ≤ 52.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (1S,3aR,7aR)-5-benzyl-1-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridine;2,2,2-trifluoroacetic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[(1S,3aR,7aR)-1-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-5-yl]-(4-fluorophenyl)methanone
CID 97474759
[(1S,3aR,7aR)-1-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-5-yl]-(3-fluorophenyl)methanone
CID 97474782
1-[(1S,3aR,7aR)-1-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-5-yl]-2-(2-fluorophenyl)ethanone
CID 97475525
1-[(1R,3aR,7aR)-1-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-5-yl]-2-(2-fluorophenyl)ethanone
CID 97475847
[(1S,3aR,7aR)-1-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-5-yl]-(2-fluorophenyl)methanone
CID 97484023
1-[(1S,3aS,7aS)-1-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-5-yl]-2-(2-fluorophenyl)ethanone
CID 124812625
N-methyl-N-(oxolan-2-ylmethyl)-2-(3-phenyl-1H-1,2,4-triazol-5-yl)ethanamine;2,2,2-trifluoroacetic acid
CID 154892055
(2S,3aS,6aS)-5-[(4-methylphenyl)methyl]-2-(5-methyl-1H-1,2,4-triazol-3-yl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrole;2,2,2-trifluoroacetic acid
CID 155838664
(1S,3aR,7aR)-1-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]-5-(thiophen-2-ylmethyl)-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridine;2,2,2-trifluoroacetic acid
CID 155845800
(1R,3aR,7aR)-1-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]-5-(thiophen-2-ylmethyl)-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridine;2,2,2-trifluoroacetic acid
CID 155849723
1-benzyl-4-{[3-(tetrahydrofuran-3-yl)-1H-1,2,4-triazol-5-yl]methyl}piperidine
CID 74238829
(1S,3aR,7aR)-5-benzyl-1-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridine
CID 97474865

Frequently Asked Questions

What is the IUPAC name of (1S,3aR,7aR)-5-benzyl-1-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridine;2,2,2-trifluoroacetic acid?
The IUPAC name of (1S,3aR,7aR)-5-benzyl-1-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridine;2,2,2-trifluoroacetic acid (CID 155842880) is (1S,3aR,7aR)-5-benzyl-1-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridine;2,2,2-trifluoroacetic acid.
What is the SMILES notation for (1S,3aR,7aR)-5-benzyl-1-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridine;2,2,2-trifluoroacetic acid?
The canonical SMILES for (1S,3aR,7aR)-5-benzyl-1-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridine;2,2,2-trifluoroacetic acid is Cc1nc(C[C@@H]2OC[C@H]3CN(Cc4ccccc4)CC[C@H]32)n[nH]1.O=C(O)C(F)(F)F.
What is the InChIKey of (1S,3aR,7aR)-5-benzyl-1-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridine;2,2,2-trifluoroacetic acid?
The InChIKey is VRUCYOBFBFGAFK-QEFLZESTSA-N. The full InChI is InChI=1S/C18H24N4O.C2HF3O2/c1-13-19-18(21-20-13)9-17-16-7-8-22(11-15(16)12-23-17)10-14-5-3-2-4-6-14;3-2(4,5)1(6)7/h2-6,15-17H,7-12H2,1H3,(H,19,20,21);(H,6,7)/t15-,16-,17+;/m1./s1.
What are the key properties of (1S,3aR,7aR)-5-benzyl-1-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridine;2,2,2-trifluoroacetic acid?
(1S,3aR,7aR)-5-benzyl-1-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridine;2,2,2-trifluoroacetic acid has a molecular weight of 426.44 g/mol, XLogP of 2.83, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3aR,7aR)-5-benzyl-1-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridine;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155842880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).