4-[(2S,3R)-2-[(1-methylpyrazol-4-yl)methyl]-1-(oxan-4-yl)pyrrolidin-3-yl]morpholine;bis(2,2,2-trifluoroacetic acid)

C22H32F6N4O6 — CID 127022310

IUPAC4-[(2S,3R)-2-[(1-methylpyrazol-4-yl)methyl]-1-(oxan-4-yl)pyrrolidin-3-yl]morpholine;bis(2,2,2-trifluoroacetic acid)
SMILESCn1cc(C[C@H]2[C@H](N3CCOCC3)CCN2C2CCOCC2)cn1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C18H30N4O2.2C2HF3O2/c1-20-14-15(13-19-20)12-18-17(21-6-10-24-11-7-21)2-5-22(18)16-3-8-23-9-4-16;2*3-2(4,5)1(6)7/h13-14,16-18H,2-12H2,1H3;2*(H,6,7)/t17-,18+;;/m1../s1
InChIKeyCPHIAVYGGAXONJ-WCRQIBMVSA-N
MW562.51 g/mol
LogP2.18
Rot. Bonds4

About 4-[(2S,3R)-2-[(1-methylpyrazol-4-yl)methyl]-1-(oxan-4-yl)pyrrolidin-3-yl]morpholine;bis(2,2,2-trifluoroacetic acid)

4-[(2S,3R)-2-[(1-methylpyrazol-4-yl)methyl]-1-(oxan-4-yl)pyrrolidin-3-yl]morpholine;bis(2,2,2-trifluoroacetic acid) (PubChem CID 127022310) has the molecular formula C22H32F6N4O6 and a molecular weight of 562.51 g/mol. Its IUPAC name is 4-[(2S,3R)-2-[(1-methylpyrazol-4-yl)methyl]-1-(oxan-4-yl)pyrrolidin-3-yl]morpholine;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound Name4-[(2S,3R)-2-[(1-methylpyrazol-4-yl)methyl]-1-(oxan-4-yl)pyrrolidin-3-yl]morpholine;bis(2,2,2-trifluoroacetic acid)
PubChem CID127022310
Molecular FormulaC22H32F6N4O6
Molecular Weight562.51 g/mol
Exact Mass562.22
IUPAC Name4-[(2S,3R)-2-[(1-methylpyrazol-4-yl)methyl]-1-(oxan-4-yl)pyrrolidin-3-yl]morpholine;bis(2,2,2-trifluoroacetic acid)
SMILESCn1cc(C[C@H]2[C@H](N3CCOCC3)CCN2C2CCOCC2)cn1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C18H30N4O2.2C2HF3O2/c1-20-14-15(13-19-20)12-18-17(21-6-10-24-11-7-21)2-5-22(18)16-3-8-23-9-4-16;2*3-2(4,5)1(6)7/h13-14,16-18H,2-12H2,1H3;2*(H,6,7)/t17-,18+;;/m1../s1
InChIKeyCPHIAVYGGAXONJ-WCRQIBMVSA-N
XLogP2.18
TPSA117.36 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500562.51
LogP ≤ 52.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4-[(2S,3R)-2-[(1-methylpyrazol-4-yl)methyl]-1-(oxan-4-yl)pyrrolidin-3-yl]morpholine;bis(2,2,2-trifluoroacetic acid)?
The IUPAC name of 4-[(2S,3R)-2-[(1-methylpyrazol-4-yl)methyl]-1-(oxan-4-yl)pyrrolidin-3-yl]morpholine;bis(2,2,2-trifluoroacetic acid) (CID 127022310) is 4-[(2S,3R)-2-[(1-methylpyrazol-4-yl)methyl]-1-(oxan-4-yl)pyrrolidin-3-yl]morpholine;bis(2,2,2-trifluoroacetic acid).
What is the SMILES notation for 4-[(2S,3R)-2-[(1-methylpyrazol-4-yl)methyl]-1-(oxan-4-yl)pyrrolidin-3-yl]morpholine;bis(2,2,2-trifluoroacetic acid)?
The canonical SMILES for 4-[(2S,3R)-2-[(1-methylpyrazol-4-yl)methyl]-1-(oxan-4-yl)pyrrolidin-3-yl]morpholine;bis(2,2,2-trifluoroacetic acid) is Cn1cc(C[C@H]2[C@H](N3CCOCC3)CCN2C2CCOCC2)cn1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.
What is the InChIKey of 4-[(2S,3R)-2-[(1-methylpyrazol-4-yl)methyl]-1-(oxan-4-yl)pyrrolidin-3-yl]morpholine;bis(2,2,2-trifluoroacetic acid)?
The InChIKey is CPHIAVYGGAXONJ-WCRQIBMVSA-N. The full InChI is InChI=1S/C18H30N4O2.2C2HF3O2/c1-20-14-15(13-19-20)12-18-17(21-6-10-24-11-7-21)2-5-22(18)16-3-8-23-9-4-16;2*3-2(4,5)1(6)7/h13-14,16-18H,2-12H2,1H3;2*(H,6,7)/t17-,18+;;/m1../s1.
What are the key properties of 4-[(2S,3R)-2-[(1-methylpyrazol-4-yl)methyl]-1-(oxan-4-yl)pyrrolidin-3-yl]morpholine;bis(2,2,2-trifluoroacetic acid)?
4-[(2S,3R)-2-[(1-methylpyrazol-4-yl)methyl]-1-(oxan-4-yl)pyrrolidin-3-yl]morpholine;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 562.51 g/mol, XLogP of 2.18, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2S,3R)-2-[(1-methylpyrazol-4-yl)methyl]-1-(oxan-4-yl)pyrrolidin-3-yl]morpholine;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 127022310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).