[2-[3-(2-hydroxyethyl)-2-oxoimidazol-1-yl]-4,6-bis(trifluoromethyl)phenyl] N-(4-fluorophenyl)-N-methylcarbamate

C21H16F7N3O4 — CID 171837289

IUPAC[2-[3-(2-hydroxyethyl)-2-oxoimidazol-1-yl]-4,6-bis(trifluoromethyl)phenyl] N-(4-fluorophenyl)-N-methylcarbamate
SMILESCN(C(=O)Oc1c(-n2ccn(CCO)c2=O)cc(C(F)(F)F)cc1C(F)(F)F)c1ccc(F)cc1
InChIInChI=1S/C21H16F7N3O4/c1-29(14-4-2-13(22)3-5-14)19(34)35-17-15(21(26,27)28)10-12(20(23,24)25)11-16(17)31-7-6-30(8-9-32)18(31)33/h2-7,10-11,32H,8-9H2,1H3
InChIKeyTYLDMGKNVHVKLU-UHFFFAOYSA-N
MW507.36 g/mol
LogP4.44
Rot. Bonds5

About [2-[3-(2-hydroxyethyl)-2-oxoimidazol-1-yl]-4,6-bis(trifluoromethyl)phenyl] N-(4-fluorophenyl)-N-methylcarbamate

[2-[3-(2-hydroxyethyl)-2-oxoimidazol-1-yl]-4,6-bis(trifluoromethyl)phenyl] N-(4-fluorophenyl)-N-methylcarbamate (PubChem CID 171837289) has the molecular formula C21H16F7N3O4 and a molecular weight of 507.36 g/mol. Its IUPAC name is [2-[3-(2-hydroxyethyl)-2-oxoimidazol-1-yl]-4,6-bis(trifluoromethyl)phenyl] N-(4-fluorophenyl)-N-methylcarbamate.

Molecular Properties

Compound Name[2-[3-(2-hydroxyethyl)-2-oxoimidazol-1-yl]-4,6-bis(trifluoromethyl)phenyl] N-(4-fluorophenyl)-N-methylcarbamate
PubChem CID171837289
Molecular FormulaC21H16F7N3O4
Molecular Weight507.36 g/mol
Exact Mass507.10
IUPAC Name[2-[3-(2-hydroxyethyl)-2-oxoimidazol-1-yl]-4,6-bis(trifluoromethyl)phenyl] N-(4-fluorophenyl)-N-methylcarbamate
SMILESCN(C(=O)Oc1c(-n2ccn(CCO)c2=O)cc(C(F)(F)F)cc1C(F)(F)F)c1ccc(F)cc1
InChIInChI=1S/C21H16F7N3O4/c1-29(14-4-2-13(22)3-5-14)19(34)35-17-15(21(26,27)28)10-12(20(23,24)25)11-16(17)31-7-6-30(8-9-32)18(31)33/h2-7,10-11,32H,8-9H2,1H3
InChIKeyTYLDMGKNVHVKLU-UHFFFAOYSA-N
XLogP4.44
TPSA76.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500507.36
LogP ≤ 54.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [2-[3-(2-hydroxyethyl)-2-oxoimidazol-1-yl]-4,6-bis(trifluoromethyl)phenyl] N-(4-fluorophenyl)-N-methylcarbamate?
The IUPAC name of [2-[3-(2-hydroxyethyl)-2-oxoimidazol-1-yl]-4,6-bis(trifluoromethyl)phenyl] N-(4-fluorophenyl)-N-methylcarbamate (CID 171837289) is [2-[3-(2-hydroxyethyl)-2-oxoimidazol-1-yl]-4,6-bis(trifluoromethyl)phenyl] N-(4-fluorophenyl)-N-methylcarbamate.
What is the SMILES notation for [2-[3-(2-hydroxyethyl)-2-oxoimidazol-1-yl]-4,6-bis(trifluoromethyl)phenyl] N-(4-fluorophenyl)-N-methylcarbamate?
The canonical SMILES for [2-[3-(2-hydroxyethyl)-2-oxoimidazol-1-yl]-4,6-bis(trifluoromethyl)phenyl] N-(4-fluorophenyl)-N-methylcarbamate is CN(C(=O)Oc1c(-n2ccn(CCO)c2=O)cc(C(F)(F)F)cc1C(F)(F)F)c1ccc(F)cc1.
What is the InChIKey of [2-[3-(2-hydroxyethyl)-2-oxoimidazol-1-yl]-4,6-bis(trifluoromethyl)phenyl] N-(4-fluorophenyl)-N-methylcarbamate?
The InChIKey is TYLDMGKNVHVKLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16F7N3O4/c1-29(14-4-2-13(22)3-5-14)19(34)35-17-15(21(26,27)28)10-12(20(23,24)25)11-16(17)31-7-6-30(8-9-32)18(31)33/h2-7,10-11,32H,8-9H2,1H3.
What are the key properties of [2-[3-(2-hydroxyethyl)-2-oxoimidazol-1-yl]-4,6-bis(trifluoromethyl)phenyl] N-(4-fluorophenyl)-N-methylcarbamate?
[2-[3-(2-hydroxyethyl)-2-oxoimidazol-1-yl]-4,6-bis(trifluoromethyl)phenyl] N-(4-fluorophenyl)-N-methylcarbamate has a molecular weight of 507.36 g/mol, XLogP of 4.44, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[3-(2-hydroxyethyl)-2-oxoimidazol-1-yl]-4,6-bis(trifluoromethyl)phenyl] N-(4-fluorophenyl)-N-methylcarbamate is sourced from PubChem (CID 171837289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).