[4-[1-(2-fluorophenyl)ethoxy]-5-(methylcarbamoyl)-1-(2-trimethylsilylethoxymethyl)pyrrol-2-yl] carbamate

C21H30FN3O5Si — CID 174173778

IUPAC[4-[1-(2-fluorophenyl)ethoxy]-5-(methylcarbamoyl)-1-(2-trimethylsilylethoxymethyl)pyrrol-2-yl] carbamate
SMILESCNC(=O)c1c(OC(C)c2ccccc2F)cc(OC(N)=O)n1COCC[Si](C)(C)C
InChIInChI=1S/C21H30FN3O5Si/c1-14(15-8-6-7-9-16(15)22)29-17-12-18(30-21(23)27)25(19(17)20(26)24-2)13-28-10-11-31(3,4)5/h6-9,12,14H,10-11,13H2,1-5H3,(H2,23,27)(H,24,26)
InChIKeyPKQTWZCQKDQGAY-UHFFFAOYSA-N
MW451.57 g/mol
LogP3.90
Rot. Bonds10

About [4-[1-(2-fluorophenyl)ethoxy]-5-(methylcarbamoyl)-1-(2-trimethylsilylethoxymethyl)pyrrol-2-yl] carbamate

[4-[1-(2-fluorophenyl)ethoxy]-5-(methylcarbamoyl)-1-(2-trimethylsilylethoxymethyl)pyrrol-2-yl] carbamate (PubChem CID 174173778) has the molecular formula C21H30FN3O5Si and a molecular weight of 451.57 g/mol. Its IUPAC name is [4-[1-(2-fluorophenyl)ethoxy]-5-(methylcarbamoyl)-1-(2-trimethylsilylethoxymethyl)pyrrol-2-yl] carbamate.

Molecular Properties

Compound Name[4-[1-(2-fluorophenyl)ethoxy]-5-(methylcarbamoyl)-1-(2-trimethylsilylethoxymethyl)pyrrol-2-yl] carbamate
PubChem CID174173778
Molecular FormulaC21H30FN3O5Si
Molecular Weight451.57 g/mol
Exact Mass451.19
IUPAC Name[4-[1-(2-fluorophenyl)ethoxy]-5-(methylcarbamoyl)-1-(2-trimethylsilylethoxymethyl)pyrrol-2-yl] carbamate
SMILESCNC(=O)c1c(OC(C)c2ccccc2F)cc(OC(N)=O)n1COCC[Si](C)(C)C
InChIInChI=1S/C21H30FN3O5Si/c1-14(15-8-6-7-9-16(15)22)29-17-12-18(30-21(23)27)25(19(17)20(26)24-2)13-28-10-11-31(3,4)5/h6-9,12,14H,10-11,13H2,1-5H3,(H2,23,27)(H,24,26)
InChIKeyPKQTWZCQKDQGAY-UHFFFAOYSA-N
XLogP3.90
TPSA104.81 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.57
LogP ≤ 53.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [4-[1-(2-fluorophenyl)ethoxy]-5-(methylcarbamoyl)-1-(2-trimethylsilylethoxymethyl)pyrrol-2-yl] carbamate?
The IUPAC name of [4-[1-(2-fluorophenyl)ethoxy]-5-(methylcarbamoyl)-1-(2-trimethylsilylethoxymethyl)pyrrol-2-yl] carbamate (CID 174173778) is [4-[1-(2-fluorophenyl)ethoxy]-5-(methylcarbamoyl)-1-(2-trimethylsilylethoxymethyl)pyrrol-2-yl] carbamate.
What is the SMILES notation for [4-[1-(2-fluorophenyl)ethoxy]-5-(methylcarbamoyl)-1-(2-trimethylsilylethoxymethyl)pyrrol-2-yl] carbamate?
The canonical SMILES for [4-[1-(2-fluorophenyl)ethoxy]-5-(methylcarbamoyl)-1-(2-trimethylsilylethoxymethyl)pyrrol-2-yl] carbamate is CNC(=O)c1c(OC(C)c2ccccc2F)cc(OC(N)=O)n1COCC[Si](C)(C)C.
What is the InChIKey of [4-[1-(2-fluorophenyl)ethoxy]-5-(methylcarbamoyl)-1-(2-trimethylsilylethoxymethyl)pyrrol-2-yl] carbamate?
The InChIKey is PKQTWZCQKDQGAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30FN3O5Si/c1-14(15-8-6-7-9-16(15)22)29-17-12-18(30-21(23)27)25(19(17)20(26)24-2)13-28-10-11-31(3,4)5/h6-9,12,14H,10-11,13H2,1-5H3,(H2,23,27)(H,24,26).
What are the key properties of [4-[1-(2-fluorophenyl)ethoxy]-5-(methylcarbamoyl)-1-(2-trimethylsilylethoxymethyl)pyrrol-2-yl] carbamate?
[4-[1-(2-fluorophenyl)ethoxy]-5-(methylcarbamoyl)-1-(2-trimethylsilylethoxymethyl)pyrrol-2-yl] carbamate has a molecular weight of 451.57 g/mol, XLogP of 3.90, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[1-(2-fluorophenyl)ethoxy]-5-(methylcarbamoyl)-1-(2-trimethylsilylethoxymethyl)pyrrol-2-yl] carbamate is sourced from PubChem (CID 174173778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).