1-methyl-4-[(2S,3R)-2-[(1-methylpyrazol-4-yl)methyl]-1-(oxolan-3-ylmethyl)pyrrolidin-3-yl]piperazine;tris(2,2,2-trifluoroacetic acid)

C25H36F9N5O7 — CID 127022354

IUPAC1-methyl-4-[(2S,3R)-2-[(1-methylpyrazol-4-yl)methyl]-1-(oxolan-3-ylmethyl)pyrrolidin-3-yl]piperazine;tris(2,2,2-trifluoroacetic acid)
SMILESCN1CCN([C@@H]2CCN(CC3CCOC3)[C@H]2Cc2cnn(C)c2)CC1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C19H33N5O.3C2HF3O2/c1-21-6-8-23(9-7-21)18-3-5-24(14-16-4-10-25-15-16)19(18)11-17-12-20-22(2)13-17;3*3-2(4,5)1(6)7/h12-13,16,18-19H,3-11,14-15H2,1-2H3;3*(H,6,7)/t16?,18-,19+;;;/m1.../s1
InChIKeyNGLREWKWIRUFDB-RFNIYTLISA-N
MW689.57 g/mol
LogP2.59
Rot. Bonds5

About 1-methyl-4-[(2S,3R)-2-[(1-methylpyrazol-4-yl)methyl]-1-(oxolan-3-ylmethyl)pyrrolidin-3-yl]piperazine;tris(2,2,2-trifluoroacetic acid)

1-methyl-4-[(2S,3R)-2-[(1-methylpyrazol-4-yl)methyl]-1-(oxolan-3-ylmethyl)pyrrolidin-3-yl]piperazine;tris(2,2,2-trifluoroacetic acid) (PubChem CID 127022354) has the molecular formula C25H36F9N5O7 and a molecular weight of 689.57 g/mol. Its IUPAC name is 1-methyl-4-[(2S,3R)-2-[(1-methylpyrazol-4-yl)methyl]-1-(oxolan-3-ylmethyl)pyrrolidin-3-yl]piperazine;tris(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound Name1-methyl-4-[(2S,3R)-2-[(1-methylpyrazol-4-yl)methyl]-1-(oxolan-3-ylmethyl)pyrrolidin-3-yl]piperazine;tris(2,2,2-trifluoroacetic acid)
PubChem CID127022354
Molecular FormulaC25H36F9N5O7
Molecular Weight689.57 g/mol
Exact Mass689.25
IUPAC Name1-methyl-4-[(2S,3R)-2-[(1-methylpyrazol-4-yl)methyl]-1-(oxolan-3-ylmethyl)pyrrolidin-3-yl]piperazine;tris(2,2,2-trifluoroacetic acid)
SMILESCN1CCN([C@@H]2CCN(CC3CCOC3)[C@H]2Cc2cnn(C)c2)CC1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C19H33N5O.3C2HF3O2/c1-21-6-8-23(9-7-21)18-3-5-24(14-16-4-10-25-15-16)19(18)11-17-12-20-22(2)13-17;3*3-2(4,5)1(6)7/h12-13,16,18-19H,3-11,14-15H2,1-2H3;3*(H,6,7)/t16?,18-,19+;;;/m1.../s1
InChIKeyNGLREWKWIRUFDB-RFNIYTLISA-N
XLogP2.59
TPSA148.67 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500689.57
LogP ≤ 52.59
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Related Compounds

1-methyl-4-[(2S,3R)-2-[(1-methylpyrazol-4-yl)methyl]-1-(oxolan-3-ylmethyl)pyrrolidin-3-yl]piperazine
CID 127021120
1-methyl-4-[(2S,3R)-2-[(1-methylpyrazol-4-yl)methyl]-1-(oxolan-3-yl)pyrrolidin-3-yl]piperazine
CID 127021121
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
1-methyl-4-[(2S,3R)-2-[(1-methylpyrazol-4-yl)methyl]-1-(oxan-4-yl)pyrrolidin-3-yl]piperazine;tris(2,2,2-trifluoroacetic acid)
CID 127022353
1-methyl-4-[(2S,3R)-2-[(1-methylpyrazol-4-yl)methyl]-1-(oxolan-3-yl)pyrrolidin-3-yl]piperazine;tris(2,2,2-trifluoroacetic acid)
CID 127022356
(2S,3R)-2-[(1-methylpyrazol-4-yl)methyl]-1-(oxan-4-ylmethyl)pyrrolidin-3-ol;2,2,2-trifluoroacetic acid
CID 127022630
(2S,3R)-1-(cyclopropylmethyl)-N,N-dimethyl-2-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-3-amine;bis(2,2,2-trifluoroacetic acid)
CID 127022866
(2S,3R)-N,N-dimethyl-2-[(1-methylpyrazol-4-yl)methyl]-1-(oxan-4-ylmethyl)pyrrolidin-3-amine;bis(2,2,2-trifluoroacetic acid)
CID 155823966
4-[[(2S,3S)-3-(2-methoxyethoxy)-1-(oxolan-3-yl)pyrrolidin-2-yl]methyl]-1-methylpyrazole;2,2,2-trifluoroacetic acid
CID 155826717
(2S,3R)-N,N-dimethyl-2-[(1-methylpyrazol-4-yl)methyl]-1-(oxan-4-yl)pyrrolidin-3-amine;bis(2,2,2-trifluoroacetic acid)
CID 155826796
4-[[(2S,3S)-3-(2-methoxyethoxy)-1-(oxan-4-ylmethyl)pyrrolidin-2-yl]methyl]-1-methylpyrazole;2,2,2-trifluoroacetic acid
CID 155829255
3-(1-Methylpyrazol-4-yl)-8-[(1-methylpyrazol-4-yl)methyl]-1-oxa-8-azaspiro[4.5]decane;2,2,2-trifluoroacetic acid
CID 155830375

Frequently Asked Questions

What is the IUPAC name of 1-methyl-4-[(2S,3R)-2-[(1-methylpyrazol-4-yl)methyl]-1-(oxolan-3-ylmethyl)pyrrolidin-3-yl]piperazine;tris(2,2,2-trifluoroacetic acid)?
The IUPAC name of 1-methyl-4-[(2S,3R)-2-[(1-methylpyrazol-4-yl)methyl]-1-(oxolan-3-ylmethyl)pyrrolidin-3-yl]piperazine;tris(2,2,2-trifluoroacetic acid) (CID 127022354) is 1-methyl-4-[(2S,3R)-2-[(1-methylpyrazol-4-yl)methyl]-1-(oxolan-3-ylmethyl)pyrrolidin-3-yl]piperazine;tris(2,2,2-trifluoroacetic acid).
What is the SMILES notation for 1-methyl-4-[(2S,3R)-2-[(1-methylpyrazol-4-yl)methyl]-1-(oxolan-3-ylmethyl)pyrrolidin-3-yl]piperazine;tris(2,2,2-trifluoroacetic acid)?
The canonical SMILES for 1-methyl-4-[(2S,3R)-2-[(1-methylpyrazol-4-yl)methyl]-1-(oxolan-3-ylmethyl)pyrrolidin-3-yl]piperazine;tris(2,2,2-trifluoroacetic acid) is CN1CCN([C@@H]2CCN(CC3CCOC3)[C@H]2Cc2cnn(C)c2)CC1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.
What is the InChIKey of 1-methyl-4-[(2S,3R)-2-[(1-methylpyrazol-4-yl)methyl]-1-(oxolan-3-ylmethyl)pyrrolidin-3-yl]piperazine;tris(2,2,2-trifluoroacetic acid)?
The InChIKey is NGLREWKWIRUFDB-RFNIYTLISA-N. The full InChI is InChI=1S/C19H33N5O.3C2HF3O2/c1-21-6-8-23(9-7-21)18-3-5-24(14-16-4-10-25-15-16)19(18)11-17-12-20-22(2)13-17;3*3-2(4,5)1(6)7/h12-13,16,18-19H,3-11,14-15H2,1-2H3;3*(H,6,7)/t16?,18-,19+;;;/m1.../s1.
What are the key properties of 1-methyl-4-[(2S,3R)-2-[(1-methylpyrazol-4-yl)methyl]-1-(oxolan-3-ylmethyl)pyrrolidin-3-yl]piperazine;tris(2,2,2-trifluoroacetic acid)?
1-methyl-4-[(2S,3R)-2-[(1-methylpyrazol-4-yl)methyl]-1-(oxolan-3-ylmethyl)pyrrolidin-3-yl]piperazine;tris(2,2,2-trifluoroacetic acid) has a molecular weight of 689.57 g/mol, XLogP of 2.59, 5 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-4-[(2S,3R)-2-[(1-methylpyrazol-4-yl)methyl]-1-(oxolan-3-ylmethyl)pyrrolidin-3-yl]piperazine;tris(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 127022354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).