[2,3-dimethyl-4-[4-(2-pyrrolidin-2-yl-1H-imidazol-5-yl)phenyl]phenyl] trifluoromethanesulfonate;ethene

C24H26F3N3O3S — CID 144563606

IUPAC[2,3-dimethyl-4-[4-(2-pyrrolidin-2-yl-1H-imidazol-5-yl)phenyl]phenyl] trifluoromethanesulfonate;ethene
SMILESC=C.Cc1c(OS(=O)(=O)C(F)(F)F)ccc(-c2ccc(-c3cnc(C4CCCN4)[nH]3)cc2)c1C
InChIInChI=1S/C22H22F3N3O3S.C2H4/c1-13-14(2)20(31-32(29,30)22(23,24)25)10-9-17(13)15-5-7-16(8-6-15)19-12-27-21(28-19)18-4-3-11-26-18;1-2/h5-10,12,18,26H,3-4,11H2,1-2H3,(H,27,28);1-2H2
InChIKeyRXBLYYNYAPUBOO-UHFFFAOYSA-N
MW493.55 g/mol
LogP5.82
Rot. Bonds5

About [2,3-dimethyl-4-[4-(2-pyrrolidin-2-yl-1H-imidazol-5-yl)phenyl]phenyl] trifluoromethanesulfonate;ethene

[2,3-dimethyl-4-[4-(2-pyrrolidin-2-yl-1H-imidazol-5-yl)phenyl]phenyl] trifluoromethanesulfonate;ethene (PubChem CID 144563606) has the molecular formula C24H26F3N3O3S and a molecular weight of 493.55 g/mol. Its IUPAC name is [2,3-dimethyl-4-[4-(2-pyrrolidin-2-yl-1H-imidazol-5-yl)phenyl]phenyl] trifluoromethanesulfonate;ethene.

Molecular Properties

Compound Name[2,3-dimethyl-4-[4-(2-pyrrolidin-2-yl-1H-imidazol-5-yl)phenyl]phenyl] trifluoromethanesulfonate;ethene
PubChem CID144563606
Molecular FormulaC24H26F3N3O3S
Molecular Weight493.55 g/mol
Exact Mass493.16
IUPAC Name[2,3-dimethyl-4-[4-(2-pyrrolidin-2-yl-1H-imidazol-5-yl)phenyl]phenyl] trifluoromethanesulfonate;ethene
SMILESC=C.Cc1c(OS(=O)(=O)C(F)(F)F)ccc(-c2ccc(-c3cnc(C4CCCN4)[nH]3)cc2)c1C
InChIInChI=1S/C22H22F3N3O3S.C2H4/c1-13-14(2)20(31-32(29,30)22(23,24)25)10-9-17(13)15-5-7-16(8-6-15)19-12-27-21(28-19)18-4-3-11-26-18;1-2/h5-10,12,18,26H,3-4,11H2,1-2H3,(H,27,28);1-2H2
InChIKeyRXBLYYNYAPUBOO-UHFFFAOYSA-N
XLogP5.82
TPSA84.08 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500493.55
LogP ≤ 55.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

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Related Compounds

CID 121427312
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CID 22672565
CID 57853741
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CID 58315982
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CID 58510053
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CID 59610584
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CID 66596036
CID 66596036
CID 72338025
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CID 88049056

Frequently Asked Questions

What is the IUPAC name of [2,3-dimethyl-4-[4-(2-pyrrolidin-2-yl-1H-imidazol-5-yl)phenyl]phenyl] trifluoromethanesulfonate;ethene?
The IUPAC name of [2,3-dimethyl-4-[4-(2-pyrrolidin-2-yl-1H-imidazol-5-yl)phenyl]phenyl] trifluoromethanesulfonate;ethene (CID 144563606) is [2,3-dimethyl-4-[4-(2-pyrrolidin-2-yl-1H-imidazol-5-yl)phenyl]phenyl] trifluoromethanesulfonate;ethene.
What is the SMILES notation for [2,3-dimethyl-4-[4-(2-pyrrolidin-2-yl-1H-imidazol-5-yl)phenyl]phenyl] trifluoromethanesulfonate;ethene?
The canonical SMILES for [2,3-dimethyl-4-[4-(2-pyrrolidin-2-yl-1H-imidazol-5-yl)phenyl]phenyl] trifluoromethanesulfonate;ethene is C=C.Cc1c(OS(=O)(=O)C(F)(F)F)ccc(-c2ccc(-c3cnc(C4CCCN4)[nH]3)cc2)c1C.
What is the InChIKey of [2,3-dimethyl-4-[4-(2-pyrrolidin-2-yl-1H-imidazol-5-yl)phenyl]phenyl] trifluoromethanesulfonate;ethene?
The InChIKey is RXBLYYNYAPUBOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22F3N3O3S.C2H4/c1-13-14(2)20(31-32(29,30)22(23,24)25)10-9-17(13)15-5-7-16(8-6-15)19-12-27-21(28-19)18-4-3-11-26-18;1-2/h5-10,12,18,26H,3-4,11H2,1-2H3,(H,27,28);1-2H2.
What are the key properties of [2,3-dimethyl-4-[4-(2-pyrrolidin-2-yl-1H-imidazol-5-yl)phenyl]phenyl] trifluoromethanesulfonate;ethene?
[2,3-dimethyl-4-[4-(2-pyrrolidin-2-yl-1H-imidazol-5-yl)phenyl]phenyl] trifluoromethanesulfonate;ethene has a molecular weight of 493.55 g/mol, XLogP of 5.82, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2,3-dimethyl-4-[4-(2-pyrrolidin-2-yl-1H-imidazol-5-yl)phenyl]phenyl] trifluoromethanesulfonate;ethene is sourced from PubChem (CID 144563606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).