(1S,3aR,7aR)-5-(furan-2-ylmethyl)-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

C18H23F3N4O4 — CID 155843127

IUPAC(1S,3aR,7aR)-5-(furan-2-ylmethyl)-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(Cc4ccco4)CC[C@H]32)n[nH]1.O=C(O)C(F)(F)F
InChIInChI=1S/C16H22N4O2.C2HF3O2/c1-11-17-16(19-18-11)7-15-14-4-5-20(8-12(14)10-22-15)9-13-3-2-6-21-13;3-2(4,5)1(6)7/h2-3,6,12,14-15H,4-5,7-10H2,1H3,(H,17,18,19);(H,6,7)/t12-,14-,15+;/m1./s1
InChIKeySIJCXDJJPUUAIY-LJGQPXTLSA-N
MW416.40 g/mol
LogP2.42
Rot. Bonds4

About (1S,3aR,7aR)-5-(furan-2-ylmethyl)-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-(furan-2-ylmethyl)-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 155843127) has the molecular formula C18H23F3N4O4 and a molecular weight of 416.40 g/mol. Its IUPAC name is (1S,3aR,7aR)-5-(furan-2-ylmethyl)-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-(furan-2-ylmethyl)-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 CID155843127
Molecular FormulaC18H23F3N4O4
Molecular Weight416.40 g/mol
Exact Mass416.17
IUPAC Name(1S,3aR,7aR)-5-(furan-2-ylmethyl)-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(Cc4ccco4)CC[C@H]32)n[nH]1.O=C(O)C(F)(F)F
InChIInChI=1S/C16H22N4O2.C2HF3O2/c1-11-17-16(19-18-11)7-15-14-4-5-20(8-12(14)10-22-15)9-13-3-2-6-21-13;3-2(4,5)1(6)7/h2-3,6,12,14-15H,4-5,7-10H2,1H3,(H,17,18,19);(H,6,7)/t12-,14-,15+;/m1./s1
InChIKeySIJCXDJJPUUAIY-LJGQPXTLSA-N
XLogP2.42
TPSA104.48 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.40
LogP ≤ 52.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (1S,3aR,7aR)-5-(furan-2-ylmethyl)-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

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Related Compounds

(1R,3aR,7aR)-5-[(5-methylfuran-2-yl)methyl]-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 155836305
1-[(1R,3aR,7aR)-5-(furan-2-ylmethyl)-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-1-yl]-N-methyl-N-(pyridin-3-ylmethyl)methanamine;tris(2,2,2-trifluoroacetic acid)
CID 127022346
2-[(1R,3aR,7aR)-5-(furan-2-ylmethyl)-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-1-yl]-N-pyridin-3-ylacetamide;bis(2,2,2-trifluoroacetic acid)
CID 155842866
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-phenylethanone
CID 124813156
(1S,3aR,7aR)-5-[(2-methoxy-3-pyridinyl)methyl]-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 97477267
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-phenoxyethanone
CID 97475523
N-[[(1R,3aR,7aR)-5-[(5-methylfuran-2-yl)methyl]-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-1-yl]methyl]pyrimidin-2-amine;bis(2,2,2-trifluoroacetic acid)
CID 155828205
[(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]-pyridazin-4-ylmethanone
CID 97482477
(1R,3aR,7aR)-5-[(5-ethylfuran-2-yl)methyl]-1-(morpholin-4-ylmethyl)-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridine;bis(2,2,2-trifluoroacetic acid)
CID 155827114
2-[(1S,3aR,7aR)-5-[(5-methylfuran-2-yl)methyl]-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-1-yl]-N-pyridin-3-ylacetamide;2,2,2-trifluoroacetic acid
CID 155825937
N-[[(1R,3aR,7aR)-5-[(1-methylimidazol-2-yl)methyl]-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-1-yl]methyl]furan-2-carboxamide;bis(2,2,2-trifluoroacetic acid)
CID 155853510
1-[(3S,3aR,7aR)-5-[(5-methylthiophen-2-yl)methyl]-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-3-yl]-N-(furan-2-ylmethyl)-N-methylmethanamine;bis(2,2,2-trifluoroacetic acid)
CID 127022491

Frequently Asked Questions

What is the IUPAC name of (1S,3aR,7aR)-5-(furan-2-ylmethyl)-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-(furan-2-ylmethyl)-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 155843127) is (1S,3aR,7aR)-5-(furan-2-ylmethyl)-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-(furan-2-ylmethyl)-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-(furan-2-ylmethyl)-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(Cc4ccco4)CC[C@H]32)n[nH]1.O=C(O)C(F)(F)F.
What is the InChIKey of (1S,3aR,7aR)-5-(furan-2-ylmethyl)-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 SIJCXDJJPUUAIY-LJGQPXTLSA-N. The full InChI is InChI=1S/C16H22N4O2.C2HF3O2/c1-11-17-16(19-18-11)7-15-14-4-5-20(8-12(14)10-22-15)9-13-3-2-6-21-13;3-2(4,5)1(6)7/h2-3,6,12,14-15H,4-5,7-10H2,1H3,(H,17,18,19);(H,6,7)/t12-,14-,15+;/m1./s1.
What are the key properties of (1S,3aR,7aR)-5-(furan-2-ylmethyl)-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-(furan-2-ylmethyl)-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 416.40 g/mol, XLogP of 2.42, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3aR,7aR)-5-(furan-2-ylmethyl)-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 155843127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).