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

C25H24F7N3O5 — CID 171507182

IUPAC[2-[3-[(3-hydroxyoxan-3-yl)methyl]-2-oxoimidazolidin-1-yl]-4,6-bis(trifluoromethyl)phenyl] N-(4-fluorophenyl)-N-methylcarbamate
SMILESCN(C(=O)Oc1c(N2CCN(CC3(O)CCCOC3)C2=O)cc(C(F)(F)F)cc1C(F)(F)F)c1ccc(F)cc1
InChIInChI=1S/C25H24F7N3O5/c1-33(17-5-3-16(26)4-6-17)22(37)40-20-18(25(30,31)32)11-15(24(27,28)29)12-19(20)35-9-8-34(21(35)36)13-23(38)7-2-10-39-14-23/h3-6,11-12,38H,2,7-10,13-14H2,1H3
InChIKeyBNLABHNYLKZZPB-UHFFFAOYSA-N
MW579.47 g/mol
LogP5.28
Rot. Bonds5

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

[2-[3-[(3-hydroxyoxan-3-yl)methyl]-2-oxoimidazolidin-1-yl]-4,6-bis(trifluoromethyl)phenyl] N-(4-fluorophenyl)-N-methylcarbamate (PubChem CID 171507182) has the molecular formula C25H24F7N3O5 and a molecular weight of 579.47 g/mol. Its IUPAC name is [2-[3-[(3-hydroxyoxan-3-yl)methyl]-2-oxoimidazolidin-1-yl]-4,6-bis(trifluoromethyl)phenyl] N-(4-fluorophenyl)-N-methylcarbamate.

Molecular Properties

Compound Name[2-[3-[(3-hydroxyoxan-3-yl)methyl]-2-oxoimidazolidin-1-yl]-4,6-bis(trifluoromethyl)phenyl] N-(4-fluorophenyl)-N-methylcarbamate
PubChem CID171507182
Molecular FormulaC25H24F7N3O5
Molecular Weight579.47 g/mol
Exact Mass579.16
IUPAC Name[2-[3-[(3-hydroxyoxan-3-yl)methyl]-2-oxoimidazolidin-1-yl]-4,6-bis(trifluoromethyl)phenyl] N-(4-fluorophenyl)-N-methylcarbamate
SMILESCN(C(=O)Oc1c(N2CCN(CC3(O)CCCOC3)C2=O)cc(C(F)(F)F)cc1C(F)(F)F)c1ccc(F)cc1
InChIInChI=1S/C25H24F7N3O5/c1-33(17-5-3-16(26)4-6-17)22(37)40-20-18(25(30,31)32)11-15(24(27,28)29)12-19(20)35-9-8-34(21(35)36)13-23(38)7-2-10-39-14-23/h3-6,11-12,38H,2,7-10,13-14H2,1H3
InChIKeyBNLABHNYLKZZPB-UHFFFAOYSA-N
XLogP5.28
TPSA82.55 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500579.47
LogP ≤ 55.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[2-[3-[(3-hydroxypiperidin-3-yl)methyl]-2-oxoimidazolidin-1-yl]-4,6-bis(trifluoromethyl)phenyl] N-(4-fluorophenyl)-N-methylcarbamate
CID 171507545
[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-(2-ethoxyethyl)-2-oxoimidazolidin-1-yl]-4,6-bis(trifluoromethyl)phenyl] N-(4-fluorophenyl)-N-methylcarbamate
CID 171507508
[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-methylazetidin-3-yl)methyl]-2-oxoimidazolidin-1-yl]-4,6-bis(trifluoromethyl)phenyl] N-(4-fluorophenyl)-N-methylcarbamate
CID 171507238
[2-[3-(2-cyclopropyloxyethyl)-2-oxoimidazolidin-1-yl]-4,6-bis(trifluoromethyl)phenyl] N-(4-fluorophenyl)-N-methylcarbamate
CID 171507493
[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-(1-methylsulfanylpiperidin-4-yl)-2-oxoimidazolidin-1-yl]-4,6-bis(trifluoromethyl)phenyl] N-(4-fluorophenyl)-N-methylcarbamate
CID 171507148
[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-[[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-[2-(1-methylimidazol-2-yl)ethynyl]-2-oxoimidazolidin-1-yl]-4,6-bis(trifluoromethyl)phenyl] N-(4-fluorophenyl)-N-methylcarbamate
CID 171507381
[2-[(2R)-2-methyl-5-oxopyrrolidin-1-yl]-4,6-bis(trifluoromethyl)phenyl] N-(4-fluorophenyl)-N-methylcarbamate
CID 171507144

Frequently Asked Questions

What is the IUPAC name of [2-[3-[(3-hydroxyoxan-3-yl)methyl]-2-oxoimidazolidin-1-yl]-4,6-bis(trifluoromethyl)phenyl] N-(4-fluorophenyl)-N-methylcarbamate?
The IUPAC name of [2-[3-[(3-hydroxyoxan-3-yl)methyl]-2-oxoimidazolidin-1-yl]-4,6-bis(trifluoromethyl)phenyl] N-(4-fluorophenyl)-N-methylcarbamate (CID 171507182) is [2-[3-[(3-hydroxyoxan-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-[(3-hydroxyoxan-3-yl)methyl]-2-oxoimidazolidin-1-yl]-4,6-bis(trifluoromethyl)phenyl] N-(4-fluorophenyl)-N-methylcarbamate?
The canonical SMILES for [2-[3-[(3-hydroxyoxan-3-yl)methyl]-2-oxoimidazolidin-1-yl]-4,6-bis(trifluoromethyl)phenyl] N-(4-fluorophenyl)-N-methylcarbamate is CN(C(=O)Oc1c(N2CCN(CC3(O)CCCOC3)C2=O)cc(C(F)(F)F)cc1C(F)(F)F)c1ccc(F)cc1.
What is the InChIKey of [2-[3-[(3-hydroxyoxan-3-yl)methyl]-2-oxoimidazolidin-1-yl]-4,6-bis(trifluoromethyl)phenyl] N-(4-fluorophenyl)-N-methylcarbamate?
The InChIKey is BNLABHNYLKZZPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24F7N3O5/c1-33(17-5-3-16(26)4-6-17)22(37)40-20-18(25(30,31)32)11-15(24(27,28)29)12-19(20)35-9-8-34(21(35)36)13-23(38)7-2-10-39-14-23/h3-6,11-12,38H,2,7-10,13-14H2,1H3.
What are the key properties of [2-[3-[(3-hydroxyoxan-3-yl)methyl]-2-oxoimidazolidin-1-yl]-4,6-bis(trifluoromethyl)phenyl] N-(4-fluorophenyl)-N-methylcarbamate?
[2-[3-[(3-hydroxyoxan-3-yl)methyl]-2-oxoimidazolidin-1-yl]-4,6-bis(trifluoromethyl)phenyl] N-(4-fluorophenyl)-N-methylcarbamate has a molecular weight of 579.47 g/mol, XLogP of 5.28, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[3-[(3-hydroxyoxan-3-yl)methyl]-2-oxoimidazolidin-1-yl]-4,6-bis(trifluoromethyl)phenyl] N-(4-fluorophenyl)-N-methylcarbamate is sourced from PubChem (CID 171507182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).