[1,3-dimethyl-2-phenyl-7-[4-(2-pyrrolidin-2-yl-1H-imidazol-5-yl)phenyl]-1,3-dihydroisoindol-4-yl] trifluoromethanesulfonate

C30H29F3N4O3S — CID 144563260

IUPAC[1,3-dimethyl-2-phenyl-7-[4-(2-pyrrolidin-2-yl-1H-imidazol-5-yl)phenyl]-1,3-dihydroisoindol-4-yl] trifluoromethanesulfonate
SMILESCC1c2c(OS(=O)(=O)C(F)(F)F)ccc(-c3ccc(-c4cnc(C5CCCN5)[nH]4)cc3)c2C(C)N1c1ccccc1
InChIInChI=1S/C30H29F3N4O3S/c1-18-27-23(20-10-12-21(13-11-20)25-17-35-29(36-25)24-9-6-16-34-24)14-15-26(40-41(38,39)30(31,32)33)28(27)19(2)37(18)22-7-4-3-5-8-22/h3-5,7-8,10-15,17-19,24,34H,6,9,16H2,1-2H3,(H,35,36)
InChIKeyDVQRITNYNRZXCY-UHFFFAOYSA-N
MW582.65 g/mol
LogP7.04
Rot. Bonds6

About [1,3-dimethyl-2-phenyl-7-[4-(2-pyrrolidin-2-yl-1H-imidazol-5-yl)phenyl]-1,3-dihydroisoindol-4-yl] trifluoromethanesulfonate

[1,3-dimethyl-2-phenyl-7-[4-(2-pyrrolidin-2-yl-1H-imidazol-5-yl)phenyl]-1,3-dihydroisoindol-4-yl] trifluoromethanesulfonate (PubChem CID 144563260) has the molecular formula C30H29F3N4O3S and a molecular weight of 582.65 g/mol. Its IUPAC name is [1,3-dimethyl-2-phenyl-7-[4-(2-pyrrolidin-2-yl-1H-imidazol-5-yl)phenyl]-1,3-dihydroisoindol-4-yl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[1,3-dimethyl-2-phenyl-7-[4-(2-pyrrolidin-2-yl-1H-imidazol-5-yl)phenyl]-1,3-dihydroisoindol-4-yl] trifluoromethanesulfonate
PubChem CID144563260
Molecular FormulaC30H29F3N4O3S
Molecular Weight582.65 g/mol
Exact Mass582.19
IUPAC Name[1,3-dimethyl-2-phenyl-7-[4-(2-pyrrolidin-2-yl-1H-imidazol-5-yl)phenyl]-1,3-dihydroisoindol-4-yl] trifluoromethanesulfonate
SMILESCC1c2c(OS(=O)(=O)C(F)(F)F)ccc(-c3ccc(-c4cnc(C5CCCN5)[nH]4)cc3)c2C(C)N1c1ccccc1
InChIInChI=1S/C30H29F3N4O3S/c1-18-27-23(20-10-12-21(13-11-20)25-17-35-29(36-25)24-9-6-16-34-24)14-15-26(40-41(38,39)30(31,32)33)28(27)19(2)37(18)22-7-4-3-5-8-22/h3-5,7-8,10-15,17-19,24,34H,6,9,16H2,1-2H3,(H,35,36)
InChIKeyDVQRITNYNRZXCY-UHFFFAOYSA-N
XLogP7.04
TPSA87.32 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500582.65
LogP ≤ 57.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [1,3-dimethyl-2-phenyl-7-[4-(2-pyrrolidin-2-yl-1H-imidazol-5-yl)phenyl]-1,3-dihydroisoindol-4-yl] trifluoromethanesulfonate?
The IUPAC name of [1,3-dimethyl-2-phenyl-7-[4-(2-pyrrolidin-2-yl-1H-imidazol-5-yl)phenyl]-1,3-dihydroisoindol-4-yl] trifluoromethanesulfonate (CID 144563260) is [1,3-dimethyl-2-phenyl-7-[4-(2-pyrrolidin-2-yl-1H-imidazol-5-yl)phenyl]-1,3-dihydroisoindol-4-yl] trifluoromethanesulfonate.
What is the SMILES notation for [1,3-dimethyl-2-phenyl-7-[4-(2-pyrrolidin-2-yl-1H-imidazol-5-yl)phenyl]-1,3-dihydroisoindol-4-yl] trifluoromethanesulfonate?
The canonical SMILES for [1,3-dimethyl-2-phenyl-7-[4-(2-pyrrolidin-2-yl-1H-imidazol-5-yl)phenyl]-1,3-dihydroisoindol-4-yl] trifluoromethanesulfonate is CC1c2c(OS(=O)(=O)C(F)(F)F)ccc(-c3ccc(-c4cnc(C5CCCN5)[nH]4)cc3)c2C(C)N1c1ccccc1.
What is the InChIKey of [1,3-dimethyl-2-phenyl-7-[4-(2-pyrrolidin-2-yl-1H-imidazol-5-yl)phenyl]-1,3-dihydroisoindol-4-yl] trifluoromethanesulfonate?
The InChIKey is DVQRITNYNRZXCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H29F3N4O3S/c1-18-27-23(20-10-12-21(13-11-20)25-17-35-29(36-25)24-9-6-16-34-24)14-15-26(40-41(38,39)30(31,32)33)28(27)19(2)37(18)22-7-4-3-5-8-22/h3-5,7-8,10-15,17-19,24,34H,6,9,16H2,1-2H3,(H,35,36).
What are the key properties of [1,3-dimethyl-2-phenyl-7-[4-(2-pyrrolidin-2-yl-1H-imidazol-5-yl)phenyl]-1,3-dihydroisoindol-4-yl] trifluoromethanesulfonate?
[1,3-dimethyl-2-phenyl-7-[4-(2-pyrrolidin-2-yl-1H-imidazol-5-yl)phenyl]-1,3-dihydroisoindol-4-yl] trifluoromethanesulfonate has a molecular weight of 582.65 g/mol, XLogP of 7.04, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1,3-dimethyl-2-phenyl-7-[4-(2-pyrrolidin-2-yl-1H-imidazol-5-yl)phenyl]-1,3-dihydroisoindol-4-yl] trifluoromethanesulfonate is sourced from PubChem (CID 144563260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).