(2S,3aS,6aS)-2-(5-methyl-1H-1,2,4-triazol-3-yl)-5-(2-phenylmethoxyethyl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrole;2,2,2-trifluoroacetic acid

C20H25F3N4O4 — CID 155864287

IUPAC(2S,3aS,6aS)-2-(5-methyl-1H-1,2,4-triazol-3-yl)-5-(2-phenylmethoxyethyl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrole;2,2,2-trifluoroacetic acid
SMILESCc1nc([C@@H]2C[C@H]3CN(CCOCc4ccccc4)C[C@H]3O2)n[nH]1.O=C(O)C(F)(F)F
InChIInChI=1S/C18H24N4O2.C2HF3O2/c1-13-19-18(21-20-13)16-9-15-10-22(11-17(15)24-16)7-8-23-12-14-5-3-2-4-6-14;3-2(4,5)1(6)7/h2-6,15-17H,7-12H2,1H3,(H,19,20,21);(H,6,7)/t15-,16-,17+;/m0./s1
InChIKeyOFZGECKLVULNND-JDFMPCBTSA-N
MW442.44 g/mol
LogP2.73
Rot. Bonds6

About (2S,3aS,6aS)-2-(5-methyl-1H-1,2,4-triazol-3-yl)-5-(2-phenylmethoxyethyl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrole;2,2,2-trifluoroacetic acid

(2S,3aS,6aS)-2-(5-methyl-1H-1,2,4-triazol-3-yl)-5-(2-phenylmethoxyethyl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrole;2,2,2-trifluoroacetic acid (PubChem CID 155864287) has the molecular formula C20H25F3N4O4 and a molecular weight of 442.44 g/mol. Its IUPAC name is (2S,3aS,6aS)-2-(5-methyl-1H-1,2,4-triazol-3-yl)-5-(2-phenylmethoxyethyl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrole;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name(2S,3aS,6aS)-2-(5-methyl-1H-1,2,4-triazol-3-yl)-5-(2-phenylmethoxyethyl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrole;2,2,2-trifluoroacetic acid
PubChem CID155864287
Molecular FormulaC20H25F3N4O4
Molecular Weight442.44 g/mol
Exact Mass442.18
IUPAC Name(2S,3aS,6aS)-2-(5-methyl-1H-1,2,4-triazol-3-yl)-5-(2-phenylmethoxyethyl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrole;2,2,2-trifluoroacetic acid
SMILESCc1nc([C@@H]2C[C@H]3CN(CCOCc4ccccc4)C[C@H]3O2)n[nH]1.O=C(O)C(F)(F)F
InChIInChI=1S/C18H24N4O2.C2HF3O2/c1-13-19-18(21-20-13)16-9-15-10-22(11-17(15)24-16)7-8-23-12-14-5-3-2-4-6-14;3-2(4,5)1(6)7/h2-6,15-17H,7-12H2,1H3,(H,19,20,21);(H,6,7)/t15-,16-,17+;/m0./s1
InChIKeyOFZGECKLVULNND-JDFMPCBTSA-N
XLogP2.73
TPSA100.57 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.44
LogP ≤ 52.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze (2S,3aS,6aS)-2-(5-methyl-1H-1,2,4-triazol-3-yl)-5-(2-phenylmethoxyethyl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrole;2,2,2-trifluoroacetic acid with MolForge

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Related Compounds

3-[Methoxy(phenyl)methyl]-5,6,7,8,9,10-hexahydro-[1,2,4]triazolo[4,3-a]azocine;2,2,2-trifluoroacetic acid
CID 69514803
(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
(2S,3aS,6aS)-2-(5-methyl-1H-1,2,4-triazol-3-yl)-5-(2-phenylmethoxyethyl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrole
CID 97369310
(2S,3aS,6aS)-2-(3-methyl-1H-1,2,4-triazol-5-yl)-5-(2-phenylmethoxyethyl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrole
CID 155864288

Frequently Asked Questions

What is the IUPAC name of (2S,3aS,6aS)-2-(5-methyl-1H-1,2,4-triazol-3-yl)-5-(2-phenylmethoxyethyl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrole;2,2,2-trifluoroacetic acid?
The IUPAC name of (2S,3aS,6aS)-2-(5-methyl-1H-1,2,4-triazol-3-yl)-5-(2-phenylmethoxyethyl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrole;2,2,2-trifluoroacetic acid (CID 155864287) is (2S,3aS,6aS)-2-(5-methyl-1H-1,2,4-triazol-3-yl)-5-(2-phenylmethoxyethyl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrole;2,2,2-trifluoroacetic acid.
What is the SMILES notation for (2S,3aS,6aS)-2-(5-methyl-1H-1,2,4-triazol-3-yl)-5-(2-phenylmethoxyethyl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrole;2,2,2-trifluoroacetic acid?
The canonical SMILES for (2S,3aS,6aS)-2-(5-methyl-1H-1,2,4-triazol-3-yl)-5-(2-phenylmethoxyethyl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrole;2,2,2-trifluoroacetic acid is Cc1nc([C@@H]2C[C@H]3CN(CCOCc4ccccc4)C[C@H]3O2)n[nH]1.O=C(O)C(F)(F)F.
What is the InChIKey of (2S,3aS,6aS)-2-(5-methyl-1H-1,2,4-triazol-3-yl)-5-(2-phenylmethoxyethyl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrole;2,2,2-trifluoroacetic acid?
The InChIKey is OFZGECKLVULNND-JDFMPCBTSA-N. The full InChI is InChI=1S/C18H24N4O2.C2HF3O2/c1-13-19-18(21-20-13)16-9-15-10-22(11-17(15)24-16)7-8-23-12-14-5-3-2-4-6-14;3-2(4,5)1(6)7/h2-6,15-17H,7-12H2,1H3,(H,19,20,21);(H,6,7)/t15-,16-,17+;/m0./s1.
What are the key properties of (2S,3aS,6aS)-2-(5-methyl-1H-1,2,4-triazol-3-yl)-5-(2-phenylmethoxyethyl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrole;2,2,2-trifluoroacetic acid?
(2S,3aS,6aS)-2-(5-methyl-1H-1,2,4-triazol-3-yl)-5-(2-phenylmethoxyethyl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrole;2,2,2-trifluoroacetic acid has a molecular weight of 442.44 g/mol, XLogP of 2.73, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3aS,6aS)-2-(5-methyl-1H-1,2,4-triazol-3-yl)-5-(2-phenylmethoxyethyl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrole;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155864287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).