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

C24H23F7N4O3 — CID 171507238

IUPAC[2-[3-[(1-methylazetidin-3-yl)methyl]-2-oxoimidazolidin-1-yl]-4,6-bis(trifluoromethyl)phenyl] N-(4-fluorophenyl)-N-methylcarbamate
SMILESCN1CC(CN2CCN(c3cc(C(F)(F)F)cc(C(F)(F)F)c3OC(=O)N(C)c3ccc(F)cc3)C2=O)C1
InChIInChI=1S/C24H23F7N4O3/c1-32-11-14(12-32)13-34-7-8-35(21(34)36)19-10-15(23(26,27)28)9-18(24(29,30)31)20(19)38-22(37)33(2)17-5-3-16(25)4-6-17/h3-6,9-10,14H,7-8,11-13H2,1-2H3
InChIKeyNREDSBUCAHFRMY-UHFFFAOYSA-N
MW548.46 g/mol
LogP5.30
Rot. Bonds5

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

[2-[3-[(1-methylazetidin-3-yl)methyl]-2-oxoimidazolidin-1-yl]-4,6-bis(trifluoromethyl)phenyl] N-(4-fluorophenyl)-N-methylcarbamate (PubChem CID 171507238) has the molecular formula C24H23F7N4O3 and a molecular weight of 548.46 g/mol. Its IUPAC name is [2-[3-[(1-methylazetidin-3-yl)methyl]-2-oxoimidazolidin-1-yl]-4,6-bis(trifluoromethyl)phenyl] N-(4-fluorophenyl)-N-methylcarbamate.

Molecular Properties

Compound Name[2-[3-[(1-methylazetidin-3-yl)methyl]-2-oxoimidazolidin-1-yl]-4,6-bis(trifluoromethyl)phenyl] N-(4-fluorophenyl)-N-methylcarbamate
PubChem CID171507238
Molecular FormulaC24H23F7N4O3
Molecular Weight548.46 g/mol
Exact Mass548.17
IUPAC Name[2-[3-[(1-methylazetidin-3-yl)methyl]-2-oxoimidazolidin-1-yl]-4,6-bis(trifluoromethyl)phenyl] N-(4-fluorophenyl)-N-methylcarbamate
SMILESCN1CC(CN2CCN(c3cc(C(F)(F)F)cc(C(F)(F)F)c3OC(=O)N(C)c3ccc(F)cc3)C2=O)C1
InChIInChI=1S/C24H23F7N4O3/c1-32-11-14(12-32)13-34-7-8-35(21(34)36)19-10-15(23(26,27)28)9-18(24(29,30)31)20(19)38-22(37)33(2)17-5-3-16(25)4-6-17/h3-6,9-10,14H,7-8,11-13H2,1-2H3
InChIKeyNREDSBUCAHFRMY-UHFFFAOYSA-N
XLogP5.30
TPSA56.33 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500548.46
LogP ≤ 55.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

[2-[3-[(3-methyl-2-oxo-1,3-oxazolidin-5-yl)methyl]-2-oxoimidazolidin-1-yl]-4,6-bis(trifluoromethyl)phenyl] N-(4-fluorophenyl)-N-methylcarbamate
CID 171507437
[2-[3-(2-cyclopropyloxyethyl)-2-oxoimidazolidin-1-yl]-4,6-bis(trifluoromethyl)phenyl] N-(4-fluorophenyl)-N-methylcarbamate
CID 171507493
[2-[3-(2-ethoxyethyl)-2-oxoimidazolidin-1-yl]-4,6-bis(trifluoromethyl)phenyl] N-(4-fluorophenyl)-N-methylcarbamate
CID 171507508
[2-[2-oxo-3-[2-(6-oxo-2-oxa-7-azaspiro[3.4]octan-7-yl)ethyl]imidazolidin-1-yl]-4,6-bis(trifluoromethyl)phenyl] N-(4-fluorophenyl)-N-methylcarbamate
CID 171507472
[2-[3-[(3-hydroxypiperidin-3-yl)methyl]-2-oxoimidazolidin-1-yl]-4,6-bis(trifluoromethyl)phenyl] N-(4-fluorophenyl)-N-methylcarbamate
CID 171507545
[2-[3-[(3-hydroxyoxan-3-yl)methyl]-2-oxoimidazolidin-1-yl]-4,6-bis(trifluoromethyl)phenyl] N-(4-fluorophenyl)-N-methylcarbamate
CID 171507182
[2-[3-[2-[[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]acetyl]amino]sulfanyloxyethyl]-2-oxoimidazolidin-1-yl]-4,6-bis(trifluoromethyl)phenyl] N-(4-fluorophenyl)-N-methylcarbamate
CID 171507385
[2-[3-[3-(hydroxymethyl)oxetan-3-yl]-2-oxoimidazolidin-1-yl]-4,6-bis(trifluoromethyl)phenyl] N-(4-fluorophenyl)-N-methylcarbamate
CID 171507234
[2-[3-(1-methylsulfanylpiperidin-4-yl)-2-oxoimidazolidin-1-yl]-4,6-bis(trifluoromethyl)phenyl] N-(4-fluorophenyl)-N-methylcarbamate
CID 171507148
[2-[3-[(3-hydroxy-1-methylazepan-4-yl)methyl]-2-oxoimidazol-1-yl]-4,6-bis(trifluoromethyl)phenyl] N-(4-fluorophenyl)-N-methylcarbamate
CID 171837243
[2-[3-[2-(2-methyl-1,3-oxazol-5-yl)ethynyl]-2-oxoimidazolidin-1-yl]-4,6-bis(trifluoromethyl)phenyl] N-(4-fluorophenyl)-N-methylcarbamate
CID 171507422
[2-[3-[2-(1-methylimidazol-2-yl)ethynyl]-2-oxoimidazolidin-1-yl]-4,6-bis(trifluoromethyl)phenyl] N-(4-fluorophenyl)-N-methylcarbamate
CID 171507381

Frequently Asked Questions

What is the IUPAC name of [2-[3-[(1-methylazetidin-3-yl)methyl]-2-oxoimidazolidin-1-yl]-4,6-bis(trifluoromethyl)phenyl] N-(4-fluorophenyl)-N-methylcarbamate?
The IUPAC name of [2-[3-[(1-methylazetidin-3-yl)methyl]-2-oxoimidazolidin-1-yl]-4,6-bis(trifluoromethyl)phenyl] N-(4-fluorophenyl)-N-methylcarbamate (CID 171507238) is [2-[3-[(1-methylazetidin-3-yl)methyl]-2-oxoimidazolidin-1-yl]-4,6-bis(trifluoromethyl)phenyl] N-(4-fluorophenyl)-N-methylcarbamate.
What is the SMILES notation for [2-[3-[(1-methylazetidin-3-yl)methyl]-2-oxoimidazolidin-1-yl]-4,6-bis(trifluoromethyl)phenyl] N-(4-fluorophenyl)-N-methylcarbamate?
The canonical SMILES for [2-[3-[(1-methylazetidin-3-yl)methyl]-2-oxoimidazolidin-1-yl]-4,6-bis(trifluoromethyl)phenyl] N-(4-fluorophenyl)-N-methylcarbamate is CN1CC(CN2CCN(c3cc(C(F)(F)F)cc(C(F)(F)F)c3OC(=O)N(C)c3ccc(F)cc3)C2=O)C1.
What is the InChIKey of [2-[3-[(1-methylazetidin-3-yl)methyl]-2-oxoimidazolidin-1-yl]-4,6-bis(trifluoromethyl)phenyl] N-(4-fluorophenyl)-N-methylcarbamate?
The InChIKey is NREDSBUCAHFRMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23F7N4O3/c1-32-11-14(12-32)13-34-7-8-35(21(34)36)19-10-15(23(26,27)28)9-18(24(29,30)31)20(19)38-22(37)33(2)17-5-3-16(25)4-6-17/h3-6,9-10,14H,7-8,11-13H2,1-2H3.
What are the key properties of [2-[3-[(1-methylazetidin-3-yl)methyl]-2-oxoimidazolidin-1-yl]-4,6-bis(trifluoromethyl)phenyl] N-(4-fluorophenyl)-N-methylcarbamate?
[2-[3-[(1-methylazetidin-3-yl)methyl]-2-oxoimidazolidin-1-yl]-4,6-bis(trifluoromethyl)phenyl] N-(4-fluorophenyl)-N-methylcarbamate has a molecular weight of 548.46 g/mol, XLogP of 5.30, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[3-[(1-methylazetidin-3-yl)methyl]-2-oxoimidazolidin-1-yl]-4,6-bis(trifluoromethyl)phenyl] N-(4-fluorophenyl)-N-methylcarbamate is sourced from PubChem (CID 171507238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).