(3aS,7aR)-5-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-3a-(pyridin-3-yloxymethyl)-2,3,4,6,7,7a-hexahydrofuro[3,2-c]pyridine;bis(2,2,2-trifluoroacetic acid)

C23H27F6N3O7 — CID 155826030

IUPAC(3aS,7aR)-5-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-3a-(pyridin-3-yloxymethyl)-2,3,4,6,7,7a-hexahydrofuro[3,2-c]pyridine;bis(2,2,2-trifluoroacetic acid)
SMILESCc1noc(C)c1CN1CC[C@H]2OCC[C@@]2(COc2cccnc2)C1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C19H25N3O3.2C2HF3O2/c1-14-17(15(2)25-21-14)11-22-8-5-18-19(12-22,6-9-23-18)13-24-16-4-3-7-20-10-16;2*3-2(4,5)1(6)7/h3-4,7,10,18H,5-6,8-9,11-13H2,1-2H3;2*(H,6,7)/t18-,19+;;/m1../s1
InChIKeySWFSFMTVMMTNCA-QNCHGCKQSA-N
MW571.47 g/mol
LogP4.01
Rot. Bonds5

About (3aS,7aR)-5-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-3a-(pyridin-3-yloxymethyl)-2,3,4,6,7,7a-hexahydrofuro[3,2-c]pyridine;bis(2,2,2-trifluoroacetic acid)

(3aS,7aR)-5-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-3a-(pyridin-3-yloxymethyl)-2,3,4,6,7,7a-hexahydrofuro[3,2-c]pyridine;bis(2,2,2-trifluoroacetic acid) (PubChem CID 155826030) has the molecular formula C23H27F6N3O7 and a molecular weight of 571.47 g/mol. Its IUPAC name is (3aS,7aR)-5-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-3a-(pyridin-3-yloxymethyl)-2,3,4,6,7,7a-hexahydrofuro[3,2-c]pyridine;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound Name(3aS,7aR)-5-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-3a-(pyridin-3-yloxymethyl)-2,3,4,6,7,7a-hexahydrofuro[3,2-c]pyridine;bis(2,2,2-trifluoroacetic acid)
PubChem CID155826030
Molecular FormulaC23H27F6N3O7
Molecular Weight571.47 g/mol
Exact Mass571.18
IUPAC Name(3aS,7aR)-5-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-3a-(pyridin-3-yloxymethyl)-2,3,4,6,7,7a-hexahydrofuro[3,2-c]pyridine;bis(2,2,2-trifluoroacetic acid)
SMILESCc1noc(C)c1CN1CC[C@H]2OCC[C@@]2(COc2cccnc2)C1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C19H25N3O3.2C2HF3O2/c1-14-17(15(2)25-21-14)11-22-8-5-18-19(12-22,6-9-23-18)13-24-16-4-3-7-20-10-16;2*3-2(4,5)1(6)7/h3-4,7,10,18H,5-6,8-9,11-13H2,1-2H3;2*(H,6,7)/t18-,19+;;/m1../s1
InChIKeySWFSFMTVMMTNCA-QNCHGCKQSA-N
XLogP4.01
TPSA135.22 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500571.47
LogP ≤ 54.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze (3aS,7aR)-5-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-3a-(pyridin-3-yloxymethyl)-2,3,4,6,7,7a-hexahydrofuro[3,2-c]pyridine;bis(2,2,2-trifluoroacetic acid) with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3aS,7aR)-5-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-3a-(pyridin-3-yloxymethyl)-2,3,4,6,7,7a-hexahydrofuro[3,2-c]pyridine;bis(2,2,2-trifluoroacetic acid)?
The IUPAC name of (3aS,7aR)-5-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-3a-(pyridin-3-yloxymethyl)-2,3,4,6,7,7a-hexahydrofuro[3,2-c]pyridine;bis(2,2,2-trifluoroacetic acid) (CID 155826030) is (3aS,7aR)-5-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-3a-(pyridin-3-yloxymethyl)-2,3,4,6,7,7a-hexahydrofuro[3,2-c]pyridine;bis(2,2,2-trifluoroacetic acid).
What is the SMILES notation for (3aS,7aR)-5-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-3a-(pyridin-3-yloxymethyl)-2,3,4,6,7,7a-hexahydrofuro[3,2-c]pyridine;bis(2,2,2-trifluoroacetic acid)?
The canonical SMILES for (3aS,7aR)-5-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-3a-(pyridin-3-yloxymethyl)-2,3,4,6,7,7a-hexahydrofuro[3,2-c]pyridine;bis(2,2,2-trifluoroacetic acid) is Cc1noc(C)c1CN1CC[C@H]2OCC[C@@]2(COc2cccnc2)C1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.
What is the InChIKey of (3aS,7aR)-5-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-3a-(pyridin-3-yloxymethyl)-2,3,4,6,7,7a-hexahydrofuro[3,2-c]pyridine;bis(2,2,2-trifluoroacetic acid)?
The InChIKey is SWFSFMTVMMTNCA-QNCHGCKQSA-N. The full InChI is InChI=1S/C19H25N3O3.2C2HF3O2/c1-14-17(15(2)25-21-14)11-22-8-5-18-19(12-22,6-9-23-18)13-24-16-4-3-7-20-10-16;2*3-2(4,5)1(6)7/h3-4,7,10,18H,5-6,8-9,11-13H2,1-2H3;2*(H,6,7)/t18-,19+;;/m1../s1.
What are the key properties of (3aS,7aR)-5-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-3a-(pyridin-3-yloxymethyl)-2,3,4,6,7,7a-hexahydrofuro[3,2-c]pyridine;bis(2,2,2-trifluoroacetic acid)?
(3aS,7aR)-5-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-3a-(pyridin-3-yloxymethyl)-2,3,4,6,7,7a-hexahydrofuro[3,2-c]pyridine;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 571.47 g/mol, XLogP of 4.01, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,7aR)-5-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-3a-(pyridin-3-yloxymethyl)-2,3,4,6,7,7a-hexahydrofuro[3,2-c]pyridine;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 155826030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).