3-(2-fluoro-4-trityl-1H-imidazol-5-yl)propyl N-methylcarbamate

C27H26FN3O2 — CID 70553639

IUPAC3-(2-fluoro-4-trityl-1H-imidazol-5-yl)propyl N-methylcarbamate
SMILESCNC(=O)OCCCc1[nH]c(F)nc1C(c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C27H26FN3O2/c1-29-26(32)33-19-11-18-23-24(31-25(28)30-23)27(20-12-5-2-6-13-20,21-14-7-3-8-15-21)22-16-9-4-10-17-22/h2-10,12-17H,11,18-19H2,1H3,(H,29,32)(H,30,31)
InChIKeyHRBNBFMKGRLRJB-UHFFFAOYSA-N
MW443.52 g/mol
LogP5.22
Rot. Bonds8

About 3-(2-fluoro-4-trityl-1H-imidazol-5-yl)propyl N-methylcarbamate

3-(2-fluoro-4-trityl-1H-imidazol-5-yl)propyl N-methylcarbamate (PubChem CID 70553639) has the molecular formula C27H26FN3O2 and a molecular weight of 443.52 g/mol. Its IUPAC name is 3-(2-fluoro-4-trityl-1H-imidazol-5-yl)propyl N-methylcarbamate.

Molecular Properties

Compound Name3-(2-fluoro-4-trityl-1H-imidazol-5-yl)propyl N-methylcarbamate
PubChem CID70553639
Molecular FormulaC27H26FN3O2
Molecular Weight443.52 g/mol
Exact Mass443.20
IUPAC Name3-(2-fluoro-4-trityl-1H-imidazol-5-yl)propyl N-methylcarbamate
SMILESCNC(=O)OCCCc1[nH]c(F)nc1C(c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C27H26FN3O2/c1-29-26(32)33-19-11-18-23-24(31-25(28)30-23)27(20-12-5-2-6-13-20,21-14-7-3-8-15-21)22-16-9-4-10-17-22/h2-10,12-17H,11,18-19H2,1H3,(H,29,32)(H,30,31)
InChIKeyHRBNBFMKGRLRJB-UHFFFAOYSA-N
XLogP5.22
TPSA67.01 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500443.52
LogP ≤ 55.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(2-fluoro-4-trityl-1H-imidazol-5-yl)propyl N-methylcarbamate?
The IUPAC name of 3-(2-fluoro-4-trityl-1H-imidazol-5-yl)propyl N-methylcarbamate (CID 70553639) is 3-(2-fluoro-4-trityl-1H-imidazol-5-yl)propyl N-methylcarbamate.
What is the SMILES notation for 3-(2-fluoro-4-trityl-1H-imidazol-5-yl)propyl N-methylcarbamate?
The canonical SMILES for 3-(2-fluoro-4-trityl-1H-imidazol-5-yl)propyl N-methylcarbamate is CNC(=O)OCCCc1[nH]c(F)nc1C(c1ccccc1)(c1ccccc1)c1ccccc1.
What is the InChIKey of 3-(2-fluoro-4-trityl-1H-imidazol-5-yl)propyl N-methylcarbamate?
The InChIKey is HRBNBFMKGRLRJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26FN3O2/c1-29-26(32)33-19-11-18-23-24(31-25(28)30-23)27(20-12-5-2-6-13-20,21-14-7-3-8-15-21)22-16-9-4-10-17-22/h2-10,12-17H,11,18-19H2,1H3,(H,29,32)(H,30,31).
What are the key properties of 3-(2-fluoro-4-trityl-1H-imidazol-5-yl)propyl N-methylcarbamate?
3-(2-fluoro-4-trityl-1H-imidazol-5-yl)propyl N-methylcarbamate has a molecular weight of 443.52 g/mol, XLogP of 5.22, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-fluoro-4-trityl-1H-imidazol-5-yl)propyl N-methylcarbamate is sourced from PubChem (CID 70553639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).