1-[3-[(4-bromo-1-tritylimidazol-2-yl)-hydroxymethyl]-5-ethyl-2-fluorophenyl]pyrrolidin-2-one

C35H31BrFN3O2 — CID 68813034

IUPAC1-[3-[(4-bromo-1-tritylimidazol-2-yl)-hydroxymethyl]-5-ethyl-2-fluorophenyl]pyrrolidin-2-one
SMILESCCc1cc(C(O)c2nc(Br)cn2C(c2ccccc2)(c2ccccc2)c2ccccc2)c(F)c(N2CCCC2=O)c1
InChIInChI=1S/C35H31BrFN3O2/c1-2-24-21-28(32(37)29(22-24)39-20-12-19-31(39)41)33(42)34-38-30(36)23-40(34)35(25-13-6-3-7-14-25,26-15-8-4-9-16-26)27-17-10-5-11-18-27/h3-11,13-18,21-23,33,42H,2,12,19-20H2,1H3
InChIKeyOCGKBFUHFHGZBU-UHFFFAOYSA-N
MW624.55 g/mol
LogP7.40
Rot. Bonds8

About 1-[3-[(4-bromo-1-tritylimidazol-2-yl)-hydroxymethyl]-5-ethyl-2-fluorophenyl]pyrrolidin-2-one

1-[3-[(4-bromo-1-tritylimidazol-2-yl)-hydroxymethyl]-5-ethyl-2-fluorophenyl]pyrrolidin-2-one (PubChem CID 68813034) has the molecular formula C35H31BrFN3O2 and a molecular weight of 624.55 g/mol. Its IUPAC name is 1-[3-[(4-bromo-1-tritylimidazol-2-yl)-hydroxymethyl]-5-ethyl-2-fluorophenyl]pyrrolidin-2-one.

Molecular Properties

Compound Name1-[3-[(4-bromo-1-tritylimidazol-2-yl)-hydroxymethyl]-5-ethyl-2-fluorophenyl]pyrrolidin-2-one
PubChem CID68813034
Molecular FormulaC35H31BrFN3O2
Molecular Weight624.55 g/mol
Exact Mass623.16
IUPAC Name1-[3-[(4-bromo-1-tritylimidazol-2-yl)-hydroxymethyl]-5-ethyl-2-fluorophenyl]pyrrolidin-2-one
SMILESCCc1cc(C(O)c2nc(Br)cn2C(c2ccccc2)(c2ccccc2)c2ccccc2)c(F)c(N2CCCC2=O)c1
InChIInChI=1S/C35H31BrFN3O2/c1-2-24-21-28(32(37)29(22-24)39-20-12-19-31(39)41)33(42)34-38-30(36)23-40(34)35(25-13-6-3-7-14-25,26-15-8-4-9-16-26)27-17-10-5-11-18-27/h3-11,13-18,21-23,33,42H,2,12,19-20H2,1H3
InChIKeyOCGKBFUHFHGZBU-UHFFFAOYSA-N
XLogP7.40
TPSA58.36 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500624.55
LogP ≤ 57.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[3-[(4-bromo-1-tritylimidazol-2-yl)-hydroxymethyl]-5-ethyl-2-fluorophenyl]pyrrolidin-2-one?
The IUPAC name of 1-[3-[(4-bromo-1-tritylimidazol-2-yl)-hydroxymethyl]-5-ethyl-2-fluorophenyl]pyrrolidin-2-one (CID 68813034) is 1-[3-[(4-bromo-1-tritylimidazol-2-yl)-hydroxymethyl]-5-ethyl-2-fluorophenyl]pyrrolidin-2-one.
What is the SMILES notation for 1-[3-[(4-bromo-1-tritylimidazol-2-yl)-hydroxymethyl]-5-ethyl-2-fluorophenyl]pyrrolidin-2-one?
The canonical SMILES for 1-[3-[(4-bromo-1-tritylimidazol-2-yl)-hydroxymethyl]-5-ethyl-2-fluorophenyl]pyrrolidin-2-one is CCc1cc(C(O)c2nc(Br)cn2C(c2ccccc2)(c2ccccc2)c2ccccc2)c(F)c(N2CCCC2=O)c1.
What is the InChIKey of 1-[3-[(4-bromo-1-tritylimidazol-2-yl)-hydroxymethyl]-5-ethyl-2-fluorophenyl]pyrrolidin-2-one?
The InChIKey is OCGKBFUHFHGZBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H31BrFN3O2/c1-2-24-21-28(32(37)29(22-24)39-20-12-19-31(39)41)33(42)34-38-30(36)23-40(34)35(25-13-6-3-7-14-25,26-15-8-4-9-16-26)27-17-10-5-11-18-27/h3-11,13-18,21-23,33,42H,2,12,19-20H2,1H3.
What are the key properties of 1-[3-[(4-bromo-1-tritylimidazol-2-yl)-hydroxymethyl]-5-ethyl-2-fluorophenyl]pyrrolidin-2-one?
1-[3-[(4-bromo-1-tritylimidazol-2-yl)-hydroxymethyl]-5-ethyl-2-fluorophenyl]pyrrolidin-2-one has a molecular weight of 624.55 g/mol, XLogP of 7.40, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[(4-bromo-1-tritylimidazol-2-yl)-hydroxymethyl]-5-ethyl-2-fluorophenyl]pyrrolidin-2-one is sourced from PubChem (CID 68813034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).