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)

C24H34F9N5O7 — CID 127022356

IUPAC1-methyl-4-[(2S,3R)-2-[(1-methylpyrazol-4-yl)methyl]-1-(oxolan-3-yl)pyrrolidin-3-yl]piperazine;tris(2,2,2-trifluoroacetic acid)
SMILESCN1CCN([C@@H]2CCN(C3CCOC3)[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/C18H31N5O.3C2HF3O2/c1-20-6-8-22(9-7-20)17-3-5-23(16-4-10-24-14-16)18(17)11-15-12-19-21(2)13-15;3*3-2(4,5)1(6)7/h12-13,16-18H,3-11,14H2,1-2H3;3*(H,6,7)/t16?,17-,18+;;;/m1.../s1
InChIKeyHHPVADCOOBEBKT-LLZZKMPUSA-N
MW675.55 g/mol
LogP2.34
Rot. Bonds4

About 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)

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) (PubChem CID 127022356) has the molecular formula C24H34F9N5O7 and a molecular weight of 675.55 g/mol. Its IUPAC name is 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).

Molecular Properties

Compound Name1-methyl-4-[(2S,3R)-2-[(1-methylpyrazol-4-yl)methyl]-1-(oxolan-3-yl)pyrrolidin-3-yl]piperazine;tris(2,2,2-trifluoroacetic acid)
PubChem CID127022356
Molecular FormulaC24H34F9N5O7
Molecular Weight675.55 g/mol
Exact Mass675.23
IUPAC Name1-methyl-4-[(2S,3R)-2-[(1-methylpyrazol-4-yl)methyl]-1-(oxolan-3-yl)pyrrolidin-3-yl]piperazine;tris(2,2,2-trifluoroacetic acid)
SMILESCN1CCN([C@@H]2CCN(C3CCOC3)[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/C18H31N5O.3C2HF3O2/c1-20-6-8-22(9-7-20)17-3-5-23(16-4-10-24-14-16)18(17)11-15-12-19-21(2)13-15;3*3-2(4,5)1(6)7/h12-13,16-18H,3-11,14H2,1-2H3;3*(H,6,7)/t16?,17-,18+;;;/m1.../s1
InChIKeyHHPVADCOOBEBKT-LLZZKMPUSA-N
XLogP2.34
TPSA148.67 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500675.55
LogP ≤ 52.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Related Compounds

4-[(2S,3R)-2-[(1-methylpyrazol-4-yl)methyl]-1-(oxan-4-yl)pyrrolidin-3-yl]morpholine
CID 97471027
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-ylmethyl)pyrrolidin-3-yl]piperazine;tris(2,2,2-trifluoroacetic acid)
CID 127022354
(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
N-[2-[(2S,3R)-2-[(1-methylpyrazol-4-yl)methyl]-3-morpholin-4-ylpyrrolidin-1-yl]-2-oxoethyl]acetamide;2,2,2-trifluoroacetic acid
CID 155823645
(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,3R)-3-(cyclopropylmethoxy)-1-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-2-yl]methyl]-1-methylpyrazole;2,2,2-trifluoroacetic acid
CID 155826691
4-[[(2S,3S)-3-(2-methoxyethoxy)-1-(oxolan-3-yl)pyrrolidin-2-yl]methyl]-1-methylpyrazole;2,2,2-trifluoroacetic acid
CID 155826717

Frequently Asked Questions

What is the IUPAC name of 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)?
The IUPAC name of 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) is 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).
What is the SMILES notation for 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)?
The canonical SMILES for 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) is CN1CCN([C@@H]2CCN(C3CCOC3)[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-yl)pyrrolidin-3-yl]piperazine;tris(2,2,2-trifluoroacetic acid)?
The InChIKey is HHPVADCOOBEBKT-LLZZKMPUSA-N. The full InChI is InChI=1S/C18H31N5O.3C2HF3O2/c1-20-6-8-22(9-7-20)17-3-5-23(16-4-10-24-14-16)18(17)11-15-12-19-21(2)13-15;3*3-2(4,5)1(6)7/h12-13,16-18H,3-11,14H2,1-2H3;3*(H,6,7)/t16?,17-,18+;;;/m1.../s1.
What are the key properties of 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)?
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) has a molecular weight of 675.55 g/mol, XLogP of 2.34, 4 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-yl)pyrrolidin-3-yl]piperazine;tris(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 127022356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).