(3R,3aS,7aR)-1-(oxan-4-yl)-3-(3-pyrazol-1-ylpropoxy)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole;bis(2,2,2-trifluoroacetic acid)

C22H31F6N3O7 — CID 127021655

IUPAC(3R,3aS,7aR)-1-(oxan-4-yl)-3-(3-pyrazol-1-ylpropoxy)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole;bis(2,2,2-trifluoroacetic acid)
SMILESO=C(O)C(F)(F)F.O=C(O)C(F)(F)F.c1cnn(CCCO[C@@H]2CN(C3CCOCC3)[C@@H]3CCCO[C@@H]32)c1
InChIInChI=1S/C18H29N3O3.2C2HF3O2/c1-4-16-18(24-10-1)17(14-21(16)15-5-12-22-13-6-15)23-11-3-9-20-8-2-7-19-20;2*3-2(4,5)1(6)7/h2,7-8,15-18H,1,3-6,9-14H2;2*(H,6,7)/t16-,17-,18+;;/m1../s1
InChIKeyAUYUXWOGHOEZKY-JCDBNHLLSA-N
MW563.49 g/mol
LogP2.97
Rot. Bonds6

About (3R,3aS,7aR)-1-(oxan-4-yl)-3-(3-pyrazol-1-ylpropoxy)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole;bis(2,2,2-trifluoroacetic acid)

(3R,3aS,7aR)-1-(oxan-4-yl)-3-(3-pyrazol-1-ylpropoxy)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole;bis(2,2,2-trifluoroacetic acid) (PubChem CID 127021655) has the molecular formula C22H31F6N3O7 and a molecular weight of 563.49 g/mol. Its IUPAC name is (3R,3aS,7aR)-1-(oxan-4-yl)-3-(3-pyrazol-1-ylpropoxy)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound Name(3R,3aS,7aR)-1-(oxan-4-yl)-3-(3-pyrazol-1-ylpropoxy)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole;bis(2,2,2-trifluoroacetic acid)
PubChem CID127021655
Molecular FormulaC22H31F6N3O7
Molecular Weight563.49 g/mol
Exact Mass563.21
IUPAC Name(3R,3aS,7aR)-1-(oxan-4-yl)-3-(3-pyrazol-1-ylpropoxy)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole;bis(2,2,2-trifluoroacetic acid)
SMILESO=C(O)C(F)(F)F.O=C(O)C(F)(F)F.c1cnn(CCCO[C@@H]2CN(C3CCOCC3)[C@@H]3CCCO[C@@H]32)c1
InChIInChI=1S/C18H29N3O3.2C2HF3O2/c1-4-16-18(24-10-1)17(14-21(16)15-5-12-22-13-6-15)23-11-3-9-20-8-2-7-19-20;2*3-2(4,5)1(6)7/h2,7-8,15-18H,1,3-6,9-14H2;2*(H,6,7)/t16-,17-,18+;;/m1../s1
InChIKeyAUYUXWOGHOEZKY-JCDBNHLLSA-N
XLogP2.97
TPSA123.35 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500563.49
LogP ≤ 52.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze (3R,3aS,7aR)-1-(oxan-4-yl)-3-(3-pyrazol-1-ylpropoxy)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole;bis(2,2,2-trifluoroacetic acid) with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3R,3aS,7aR)-1-(oxan-4-yl)-3-(3-pyrazol-1-ylpropoxy)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole;bis(2,2,2-trifluoroacetic acid)?
The IUPAC name of (3R,3aS,7aR)-1-(oxan-4-yl)-3-(3-pyrazol-1-ylpropoxy)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole;bis(2,2,2-trifluoroacetic acid) (CID 127021655) is (3R,3aS,7aR)-1-(oxan-4-yl)-3-(3-pyrazol-1-ylpropoxy)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole;bis(2,2,2-trifluoroacetic acid).
What is the SMILES notation for (3R,3aS,7aR)-1-(oxan-4-yl)-3-(3-pyrazol-1-ylpropoxy)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole;bis(2,2,2-trifluoroacetic acid)?
The canonical SMILES for (3R,3aS,7aR)-1-(oxan-4-yl)-3-(3-pyrazol-1-ylpropoxy)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole;bis(2,2,2-trifluoroacetic acid) is O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.c1cnn(CCCO[C@@H]2CN(C3CCOCC3)[C@@H]3CCCO[C@@H]32)c1.
What is the InChIKey of (3R,3aS,7aR)-1-(oxan-4-yl)-3-(3-pyrazol-1-ylpropoxy)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole;bis(2,2,2-trifluoroacetic acid)?
The InChIKey is AUYUXWOGHOEZKY-JCDBNHLLSA-N. The full InChI is InChI=1S/C18H29N3O3.2C2HF3O2/c1-4-16-18(24-10-1)17(14-21(16)15-5-12-22-13-6-15)23-11-3-9-20-8-2-7-19-20;2*3-2(4,5)1(6)7/h2,7-8,15-18H,1,3-6,9-14H2;2*(H,6,7)/t16-,17-,18+;;/m1../s1.
What are the key properties of (3R,3aS,7aR)-1-(oxan-4-yl)-3-(3-pyrazol-1-ylpropoxy)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole;bis(2,2,2-trifluoroacetic acid)?
(3R,3aS,7aR)-1-(oxan-4-yl)-3-(3-pyrazol-1-ylpropoxy)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 563.49 g/mol, XLogP of 2.97, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,3aS,7aR)-1-(oxan-4-yl)-3-(3-pyrazol-1-ylpropoxy)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 127021655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).