(3aR,6aR)-5-[(4-methoxyphenyl)methyl]-3a-(pyridin-3-yloxymethyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole;bis(2,2,2-trifluoroacetic acid)

C24H26F6N2O7 — CID 127021997

IUPAC(3aR,6aR)-5-[(4-methoxyphenyl)methyl]-3a-(pyridin-3-yloxymethyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole;bis(2,2,2-trifluoroacetic acid)
SMILESCOc1ccc(CN2C[C@@H]3COC[C@]3(COc3cccnc3)C2)cc1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C20H24N2O3.2C2HF3O2/c1-23-18-6-4-16(5-7-18)10-22-11-17-12-24-14-20(17,13-22)15-25-19-3-2-8-21-9-19;2*3-2(4,5)1(6)7/h2-9,17H,10-15H2,1H3;2*(H,6,7)/t17-,20+;;/m1../s1
InChIKeyBWDUBOUJXXEZJO-KJHBKDRRSA-N
MW568.47 g/mol
LogP3.88
Rot. Bonds6

About (3aR,6aR)-5-[(4-methoxyphenyl)methyl]-3a-(pyridin-3-yloxymethyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole;bis(2,2,2-trifluoroacetic acid)

(3aR,6aR)-5-[(4-methoxyphenyl)methyl]-3a-(pyridin-3-yloxymethyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole;bis(2,2,2-trifluoroacetic acid) (PubChem CID 127021997) has the molecular formula C24H26F6N2O7 and a molecular weight of 568.47 g/mol. Its IUPAC name is (3aR,6aR)-5-[(4-methoxyphenyl)methyl]-3a-(pyridin-3-yloxymethyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound Name(3aR,6aR)-5-[(4-methoxyphenyl)methyl]-3a-(pyridin-3-yloxymethyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole;bis(2,2,2-trifluoroacetic acid)
PubChem CID127021997
Molecular FormulaC24H26F6N2O7
Molecular Weight568.47 g/mol
Exact Mass568.16
IUPAC Name(3aR,6aR)-5-[(4-methoxyphenyl)methyl]-3a-(pyridin-3-yloxymethyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole;bis(2,2,2-trifluoroacetic acid)
SMILESCOc1ccc(CN2C[C@@H]3COC[C@]3(COc3cccnc3)C2)cc1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C20H24N2O3.2C2HF3O2/c1-23-18-6-4-16(5-7-18)10-22-11-17-12-24-14-20(17,13-22)15-25-19-3-2-8-21-9-19;2*3-2(4,5)1(6)7/h2-9,17H,10-15H2,1H3;2*(H,6,7)/t17-,20+;;/m1../s1
InChIKeyBWDUBOUJXXEZJO-KJHBKDRRSA-N
XLogP3.88
TPSA118.42 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500568.47
LogP ≤ 53.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze (3aR,6aR)-5-[(4-methoxyphenyl)methyl]-3a-(pyridin-3-yloxymethyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole;bis(2,2,2-trifluoroacetic acid) with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3aR,6aR)-5-[(4-methoxyphenyl)methyl]-3a-(pyridin-3-yloxymethyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole;bis(2,2,2-trifluoroacetic acid)?
The IUPAC name of (3aR,6aR)-5-[(4-methoxyphenyl)methyl]-3a-(pyridin-3-yloxymethyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole;bis(2,2,2-trifluoroacetic acid) (CID 127021997) is (3aR,6aR)-5-[(4-methoxyphenyl)methyl]-3a-(pyridin-3-yloxymethyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole;bis(2,2,2-trifluoroacetic acid).
What is the SMILES notation for (3aR,6aR)-5-[(4-methoxyphenyl)methyl]-3a-(pyridin-3-yloxymethyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole;bis(2,2,2-trifluoroacetic acid)?
The canonical SMILES for (3aR,6aR)-5-[(4-methoxyphenyl)methyl]-3a-(pyridin-3-yloxymethyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole;bis(2,2,2-trifluoroacetic acid) is COc1ccc(CN2C[C@@H]3COC[C@]3(COc3cccnc3)C2)cc1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.
What is the InChIKey of (3aR,6aR)-5-[(4-methoxyphenyl)methyl]-3a-(pyridin-3-yloxymethyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole;bis(2,2,2-trifluoroacetic acid)?
The InChIKey is BWDUBOUJXXEZJO-KJHBKDRRSA-N. The full InChI is InChI=1S/C20H24N2O3.2C2HF3O2/c1-23-18-6-4-16(5-7-18)10-22-11-17-12-24-14-20(17,13-22)15-25-19-3-2-8-21-9-19;2*3-2(4,5)1(6)7/h2-9,17H,10-15H2,1H3;2*(H,6,7)/t17-,20+;;/m1../s1.
What are the key properties of (3aR,6aR)-5-[(4-methoxyphenyl)methyl]-3a-(pyridin-3-yloxymethyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole;bis(2,2,2-trifluoroacetic acid)?
(3aR,6aR)-5-[(4-methoxyphenyl)methyl]-3a-(pyridin-3-yloxymethyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 568.47 g/mol, XLogP of 3.88, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,6aR)-5-[(4-methoxyphenyl)methyl]-3a-(pyridin-3-yloxymethyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 127021997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).