methyl 2-[3-[4-[[2-(4-hydroxypiperidin-1-yl)pyrimidin-5-yl]methyl]piperazin-1-yl]-2-methyl-1,2-oxazol-2-ium-5-yl]-3-methylbutanoate;trifluoromethanesulfonate

C25H37F3N6O7S — CID 168896681

IUPACmethyl 2-[3-[4-[[2-(4-hydroxypiperidin-1-yl)pyrimidin-5-yl]methyl]piperazin-1-yl]-2-methyl-1,2-oxazol-2-ium-5-yl]-3-methylbutanoate;trifluoromethanesulfonate
SMILESCOC(=O)C(c1cc(N2CCN(Cc3cnc(N4CCC(O)CC4)nc3)CC2)[n+](C)o1)C(C)C.O=S(=O)([O-])C(F)(F)F
InChIInChI=1S/C24H37N6O4.CHF3O3S/c1-17(2)22(23(32)33-4)20-13-21(27(3)34-20)29-11-9-28(10-12-29)16-18-14-25-24(26-15-18)30-7-5-19(31)6-8-30;2-1(3,4)8(5,6)7/h13-15,17,19,22,31H,5-12,16H2,1-4H3;(H,5,6,7)/q+1;/p-1
InChIKeyAHLIITBHAGZFQQ-UHFFFAOYSA-M
MW622.67 g/mol
LogP1.14
Rot. Bonds7

About methyl 2-[3-[4-[[2-(4-hydroxypiperidin-1-yl)pyrimidin-5-yl]methyl]piperazin-1-yl]-2-methyl-1,2-oxazol-2-ium-5-yl]-3-methylbutanoate;trifluoromethanesulfonate

methyl 2-[3-[4-[[2-(4-hydroxypiperidin-1-yl)pyrimidin-5-yl]methyl]piperazin-1-yl]-2-methyl-1,2-oxazol-2-ium-5-yl]-3-methylbutanoate;trifluoromethanesulfonate (PubChem CID 168896681) has the molecular formula C25H37F3N6O7S and a molecular weight of 622.67 g/mol. Its IUPAC name is methyl 2-[3-[4-[[2-(4-hydroxypiperidin-1-yl)pyrimidin-5-yl]methyl]piperazin-1-yl]-2-methyl-1,2-oxazol-2-ium-5-yl]-3-methylbutanoate;trifluoromethanesulfonate.

Molecular Properties

Compound Namemethyl 2-[3-[4-[[2-(4-hydroxypiperidin-1-yl)pyrimidin-5-yl]methyl]piperazin-1-yl]-2-methyl-1,2-oxazol-2-ium-5-yl]-3-methylbutanoate;trifluoromethanesulfonate
PubChem CID168896681
Molecular FormulaC25H37F3N6O7S
Molecular Weight622.67 g/mol
Exact Mass622.24
IUPAC Namemethyl 2-[3-[4-[[2-(4-hydroxypiperidin-1-yl)pyrimidin-5-yl]methyl]piperazin-1-yl]-2-methyl-1,2-oxazol-2-ium-5-yl]-3-methylbutanoate;trifluoromethanesulfonate
SMILESCOC(=O)C(c1cc(N2CCN(Cc3cnc(N4CCC(O)CC4)nc3)CC2)[n+](C)o1)C(C)C.O=S(=O)([O-])C(F)(F)F
InChIInChI=1S/C24H37N6O4.CHF3O3S/c1-17(2)22(23(32)33-4)20-13-21(27(3)34-20)29-11-9-28(10-12-29)16-18-14-25-24(26-15-18)30-7-5-19(31)6-8-30;2-1(3,4)8(5,6)7/h13-15,17,19,22,31H,5-12,16H2,1-4H3;(H,5,6,7)/q+1;/p-1
InChIKeyAHLIITBHAGZFQQ-UHFFFAOYSA-M
XLogP1.14
TPSA156.25 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500622.67
LogP ≤ 51.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

Analyze methyl 2-[3-[4-[[2-(4-hydroxypiperidin-1-yl)pyrimidin-5-yl]methyl]piperazin-1-yl]-2-methyl-1,2-oxazol-2-ium-5-yl]-3-methylbutanoate;trifluoromethanesulfonate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[3-[4-[[2-(4-hydroxypiperidin-1-yl)pyrimidin-5-yl]methyl]piperazin-1-yl]-2-methyl-1,2-oxazol-2-ium-5-yl]-3-methylbutanoate;trifluoromethanesulfonate?
The IUPAC name of methyl 2-[3-[4-[[2-(4-hydroxypiperidin-1-yl)pyrimidin-5-yl]methyl]piperazin-1-yl]-2-methyl-1,2-oxazol-2-ium-5-yl]-3-methylbutanoate;trifluoromethanesulfonate (CID 168896681) is methyl 2-[3-[4-[[2-(4-hydroxypiperidin-1-yl)pyrimidin-5-yl]methyl]piperazin-1-yl]-2-methyl-1,2-oxazol-2-ium-5-yl]-3-methylbutanoate;trifluoromethanesulfonate.
What is the SMILES notation for methyl 2-[3-[4-[[2-(4-hydroxypiperidin-1-yl)pyrimidin-5-yl]methyl]piperazin-1-yl]-2-methyl-1,2-oxazol-2-ium-5-yl]-3-methylbutanoate;trifluoromethanesulfonate?
The canonical SMILES for methyl 2-[3-[4-[[2-(4-hydroxypiperidin-1-yl)pyrimidin-5-yl]methyl]piperazin-1-yl]-2-methyl-1,2-oxazol-2-ium-5-yl]-3-methylbutanoate;trifluoromethanesulfonate is COC(=O)C(c1cc(N2CCN(Cc3cnc(N4CCC(O)CC4)nc3)CC2)[n+](C)o1)C(C)C.O=S(=O)([O-])C(F)(F)F.
What is the InChIKey of methyl 2-[3-[4-[[2-(4-hydroxypiperidin-1-yl)pyrimidin-5-yl]methyl]piperazin-1-yl]-2-methyl-1,2-oxazol-2-ium-5-yl]-3-methylbutanoate;trifluoromethanesulfonate?
The InChIKey is AHLIITBHAGZFQQ-UHFFFAOYSA-M. The full InChI is InChI=1S/C24H37N6O4.CHF3O3S/c1-17(2)22(23(32)33-4)20-13-21(27(3)34-20)29-11-9-28(10-12-29)16-18-14-25-24(26-15-18)30-7-5-19(31)6-8-30;2-1(3,4)8(5,6)7/h13-15,17,19,22,31H,5-12,16H2,1-4H3;(H,5,6,7)/q+1;/p-1.
What are the key properties of methyl 2-[3-[4-[[2-(4-hydroxypiperidin-1-yl)pyrimidin-5-yl]methyl]piperazin-1-yl]-2-methyl-1,2-oxazol-2-ium-5-yl]-3-methylbutanoate;trifluoromethanesulfonate?
methyl 2-[3-[4-[[2-(4-hydroxypiperidin-1-yl)pyrimidin-5-yl]methyl]piperazin-1-yl]-2-methyl-1,2-oxazol-2-ium-5-yl]-3-methylbutanoate;trifluoromethanesulfonate has a molecular weight of 622.67 g/mol, XLogP of 1.14, 7 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[3-[4-[[2-(4-hydroxypiperidin-1-yl)pyrimidin-5-yl]methyl]piperazin-1-yl]-2-methyl-1,2-oxazol-2-ium-5-yl]-3-methylbutanoate;trifluoromethanesulfonate is sourced from PubChem (CID 168896681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).