(3R,3aS,6aS)-3-[(2,6-dimethyl-4-pyridinyl)oxymethyl]-5-(1H-imidazol-2-ylmethyl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrole;bis(2,2,2-trifluoroacetic acid)

C22H26F6N4O6 — CID 155844848

IUPAC(3R,3aS,6aS)-3-[(2,6-dimethyl-4-pyridinyl)oxymethyl]-5-(1H-imidazol-2-ylmethyl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrole;bis(2,2,2-trifluoroacetic acid)
SMILESCc1cc(OC[C@H]2CO[C@@H]3CN(Cc4ncc[nH]4)C[C@H]23)cc(C)n1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C18H24N4O2.2C2HF3O2/c1-12-5-15(6-13(2)21-12)23-10-14-11-24-17-8-22(7-16(14)17)9-18-19-3-4-20-18;2*3-2(4,5)1(6)7/h3-6,14,16-17H,7-11H2,1-2H3,(H,19,20);2*(H,6,7)/t14-,16+,17+;;/m0../s1
InChIKeyOIZURHYIMJISSV-JBQXJEBLSA-N
MW556.46 g/mol
LogP3.21
Rot. Bonds5

About (3R,3aS,6aS)-3-[(2,6-dimethyl-4-pyridinyl)oxymethyl]-5-(1H-imidazol-2-ylmethyl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrole;bis(2,2,2-trifluoroacetic acid)

(3R,3aS,6aS)-3-[(2,6-dimethyl-4-pyridinyl)oxymethyl]-5-(1H-imidazol-2-ylmethyl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrole;bis(2,2,2-trifluoroacetic acid) (PubChem CID 155844848) has the molecular formula C22H26F6N4O6 and a molecular weight of 556.46 g/mol. Its IUPAC name is (3R,3aS,6aS)-3-[(2,6-dimethyl-4-pyridinyl)oxymethyl]-5-(1H-imidazol-2-ylmethyl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrole;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound Name(3R,3aS,6aS)-3-[(2,6-dimethyl-4-pyridinyl)oxymethyl]-5-(1H-imidazol-2-ylmethyl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrole;bis(2,2,2-trifluoroacetic acid)
PubChem CID155844848
Molecular FormulaC22H26F6N4O6
Molecular Weight556.46 g/mol
Exact Mass556.18
IUPAC Name(3R,3aS,6aS)-3-[(2,6-dimethyl-4-pyridinyl)oxymethyl]-5-(1H-imidazol-2-ylmethyl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrole;bis(2,2,2-trifluoroacetic acid)
SMILESCc1cc(OC[C@H]2CO[C@@H]3CN(Cc4ncc[nH]4)C[C@H]23)cc(C)n1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C18H24N4O2.2C2HF3O2/c1-12-5-15(6-13(2)21-12)23-10-14-11-24-17-8-22(7-16(14)17)9-18-19-3-4-20-18;2*3-2(4,5)1(6)7/h3-6,14,16-17H,7-11H2,1-2H3,(H,19,20);2*(H,6,7)/t14-,16+,17+;;/m0../s1
InChIKeyOIZURHYIMJISSV-JBQXJEBLSA-N
XLogP3.21
TPSA137.87 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500556.46
LogP ≤ 53.21
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze (3R,3aS,6aS)-3-[(2,6-dimethyl-4-pyridinyl)oxymethyl]-5-(1H-imidazol-2-ylmethyl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrole;bis(2,2,2-trifluoroacetic acid) with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3R,3aS,6aS)-3-[(2,6-dimethyl-4-pyridinyl)oxymethyl]-5-(1H-imidazol-2-ylmethyl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrole;bis(2,2,2-trifluoroacetic acid)?
The IUPAC name of (3R,3aS,6aS)-3-[(2,6-dimethyl-4-pyridinyl)oxymethyl]-5-(1H-imidazol-2-ylmethyl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrole;bis(2,2,2-trifluoroacetic acid) (CID 155844848) is (3R,3aS,6aS)-3-[(2,6-dimethyl-4-pyridinyl)oxymethyl]-5-(1H-imidazol-2-ylmethyl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrole;bis(2,2,2-trifluoroacetic acid).
What is the SMILES notation for (3R,3aS,6aS)-3-[(2,6-dimethyl-4-pyridinyl)oxymethyl]-5-(1H-imidazol-2-ylmethyl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrole;bis(2,2,2-trifluoroacetic acid)?
The canonical SMILES for (3R,3aS,6aS)-3-[(2,6-dimethyl-4-pyridinyl)oxymethyl]-5-(1H-imidazol-2-ylmethyl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrole;bis(2,2,2-trifluoroacetic acid) is Cc1cc(OC[C@H]2CO[C@@H]3CN(Cc4ncc[nH]4)C[C@H]23)cc(C)n1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.
What is the InChIKey of (3R,3aS,6aS)-3-[(2,6-dimethyl-4-pyridinyl)oxymethyl]-5-(1H-imidazol-2-ylmethyl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrole;bis(2,2,2-trifluoroacetic acid)?
The InChIKey is OIZURHYIMJISSV-JBQXJEBLSA-N. The full InChI is InChI=1S/C18H24N4O2.2C2HF3O2/c1-12-5-15(6-13(2)21-12)23-10-14-11-24-17-8-22(7-16(14)17)9-18-19-3-4-20-18;2*3-2(4,5)1(6)7/h3-6,14,16-17H,7-11H2,1-2H3,(H,19,20);2*(H,6,7)/t14-,16+,17+;;/m0../s1.
What are the key properties of (3R,3aS,6aS)-3-[(2,6-dimethyl-4-pyridinyl)oxymethyl]-5-(1H-imidazol-2-ylmethyl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrole;bis(2,2,2-trifluoroacetic acid)?
(3R,3aS,6aS)-3-[(2,6-dimethyl-4-pyridinyl)oxymethyl]-5-(1H-imidazol-2-ylmethyl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrole;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 556.46 g/mol, XLogP of 3.21, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,3aS,6aS)-3-[(2,6-dimethyl-4-pyridinyl)oxymethyl]-5-(1H-imidazol-2-ylmethyl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrole;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 155844848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).