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

C23H22F7N3O4 — CID 171507508

IUPAC[2-[3-(2-ethoxyethyl)-2-oxoimidazolidin-1-yl]-4,6-bis(trifluoromethyl)phenyl] N-(4-fluorophenyl)-N-methylcarbamate
SMILESCCOCCN1CCN(c2cc(C(F)(F)F)cc(C(F)(F)F)c2OC(=O)N(C)c2ccc(F)cc2)C1=O
InChIInChI=1S/C23H22F7N3O4/c1-3-36-11-10-32-8-9-33(20(32)34)18-13-14(22(25,26)27)12-17(23(28,29)30)19(18)37-21(35)31(2)16-6-4-15(24)5-7-16/h4-7,12-13H,3,8-11H2,1-2H3
InChIKeyWLWMZVHGYXJTQM-UHFFFAOYSA-N
MW537.43 g/mol
LogP5.78
Rot. Bonds7

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

[2-[3-(2-ethoxyethyl)-2-oxoimidazolidin-1-yl]-4,6-bis(trifluoromethyl)phenyl] N-(4-fluorophenyl)-N-methylcarbamate (PubChem CID 171507508) has the molecular formula C23H22F7N3O4 and a molecular weight of 537.43 g/mol. Its IUPAC name is [2-[3-(2-ethoxyethyl)-2-oxoimidazolidin-1-yl]-4,6-bis(trifluoromethyl)phenyl] N-(4-fluorophenyl)-N-methylcarbamate.

Molecular Properties

Compound Name[2-[3-(2-ethoxyethyl)-2-oxoimidazolidin-1-yl]-4,6-bis(trifluoromethyl)phenyl] N-(4-fluorophenyl)-N-methylcarbamate
PubChem CID171507508
Molecular FormulaC23H22F7N3O4
Molecular Weight537.43 g/mol
Exact Mass537.15
IUPAC Name[2-[3-(2-ethoxyethyl)-2-oxoimidazolidin-1-yl]-4,6-bis(trifluoromethyl)phenyl] N-(4-fluorophenyl)-N-methylcarbamate
SMILESCCOCCN1CCN(c2cc(C(F)(F)F)cc(C(F)(F)F)c2OC(=O)N(C)c2ccc(F)cc2)C1=O
InChIInChI=1S/C23H22F7N3O4/c1-3-36-11-10-32-8-9-33(20(32)34)18-13-14(22(25,26)27)12-17(23(28,29)30)19(18)37-21(35)31(2)16-6-4-15(24)5-7-16/h4-7,12-13H,3,8-11H2,1-2H3
InChIKeyWLWMZVHGYXJTQM-UHFFFAOYSA-N
XLogP5.78
TPSA62.32 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500537.43
LogP ≤ 55.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

5-Methyl-3-(2-o-tolyloxy-ethyl)-3H-benzooxazol-2-one
CID 851216
5-Methyl-3-[3-(2-methylphenoxy)propyl]-1,3-benzoxazol-2-one
CID 2130277
3-(2-ethoxybenzyl)-5-methyl-1,3-benzoxazol-2(3H)-one
CID 851212
5-methyl-3-[2-(pentyloxy)benzyl]-1,3-benzoxazol-2(3H)-one
CID 7456627
3-(2-butoxybenzyl)-5-methyl-1,3-benzoxazol-2(3H)-one
CID 2130281
[2-[3-(2-hydroxyethyl)-2-oxoimidazolidin-1-yl]-4,6-bis(trifluoromethyl)phenyl] N-(4-fluorophenyl)-N-methylcarbamate
CID 171391855
[2-(3-methyl-2-oxoimidazolidin-1-yl)-4,6-bis(trifluoromethyl)phenyl] N-(4-fluorophenyl)-N-methylcarbamate
CID 171391856
[2-[3-[3-(dimethylamino)-2-hydroxypropyl]-2-oxoimidazolidin-1-yl]-4,6-bis(trifluoromethyl)phenyl] N-(4-fluorophenyl)-N-methylcarbamate
CID 171507430
5-Methyl-3-(2-propoxy-benzyl)-3H-benzooxazol-2-one
CID 651488
1-(3-Fluoro-4-methylphenyl)-3-[2-(5-methyl-2-oxo-2,3-dihydro-1,3-benzoxazol-3-YL)ethyl]urea
CID 16014452
methyl (Z)-6-(3,7-dimethyl-2-oxo-1,3-benzoxazol-5-yl)-6-[3-fluoro-5-(trifluoromethyl)phenyl]hex-5-enoate
CID 6483642
2-(3-Methyl-2-oxoimidazolidin-1-yl)-4,6-bis(trifluoromethyl)phenyl (4-fluorophenyl)methylcarbamate
CID 171662142

Frequently Asked Questions

What is the IUPAC name of [2-[3-(2-ethoxyethyl)-2-oxoimidazolidin-1-yl]-4,6-bis(trifluoromethyl)phenyl] N-(4-fluorophenyl)-N-methylcarbamate?
The IUPAC name of [2-[3-(2-ethoxyethyl)-2-oxoimidazolidin-1-yl]-4,6-bis(trifluoromethyl)phenyl] N-(4-fluorophenyl)-N-methylcarbamate (CID 171507508) is [2-[3-(2-ethoxyethyl)-2-oxoimidazolidin-1-yl]-4,6-bis(trifluoromethyl)phenyl] N-(4-fluorophenyl)-N-methylcarbamate.
What is the SMILES notation for [2-[3-(2-ethoxyethyl)-2-oxoimidazolidin-1-yl]-4,6-bis(trifluoromethyl)phenyl] N-(4-fluorophenyl)-N-methylcarbamate?
The canonical SMILES for [2-[3-(2-ethoxyethyl)-2-oxoimidazolidin-1-yl]-4,6-bis(trifluoromethyl)phenyl] N-(4-fluorophenyl)-N-methylcarbamate is CCOCCN1CCN(c2cc(C(F)(F)F)cc(C(F)(F)F)c2OC(=O)N(C)c2ccc(F)cc2)C1=O.
What is the InChIKey of [2-[3-(2-ethoxyethyl)-2-oxoimidazolidin-1-yl]-4,6-bis(trifluoromethyl)phenyl] N-(4-fluorophenyl)-N-methylcarbamate?
The InChIKey is WLWMZVHGYXJTQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22F7N3O4/c1-3-36-11-10-32-8-9-33(20(32)34)18-13-14(22(25,26)27)12-17(23(28,29)30)19(18)37-21(35)31(2)16-6-4-15(24)5-7-16/h4-7,12-13H,3,8-11H2,1-2H3.
What are the key properties of [2-[3-(2-ethoxyethyl)-2-oxoimidazolidin-1-yl]-4,6-bis(trifluoromethyl)phenyl] N-(4-fluorophenyl)-N-methylcarbamate?
[2-[3-(2-ethoxyethyl)-2-oxoimidazolidin-1-yl]-4,6-bis(trifluoromethyl)phenyl] N-(4-fluorophenyl)-N-methylcarbamate has a molecular weight of 537.43 g/mol, XLogP of 5.78, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[3-(2-ethoxyethyl)-2-oxoimidazolidin-1-yl]-4,6-bis(trifluoromethyl)phenyl] N-(4-fluorophenyl)-N-methylcarbamate is sourced from PubChem (CID 171507508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).