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

C25H25F7N4O4 — CID 171507545

IUPAC[2-[3-[(3-hydroxypiperidin-3-yl)methyl]-2-oxoimidazolidin-1-yl]-4,6-bis(trifluoromethyl)phenyl] N-(4-fluorophenyl)-N-methylcarbamate
SMILESCN(C(=O)Oc1c(N2CCN(CC3(O)CCCNC3)C2=O)cc(C(F)(F)F)cc1C(F)(F)F)c1ccc(F)cc1
InChIInChI=1S/C25H25F7N4O4/c1-34(17-5-3-16(26)4-6-17)22(38)40-20-18(25(30,31)32)11-15(24(27,28)29)12-19(20)36-10-9-35(21(36)37)14-23(39)7-2-8-33-13-23/h3-6,11-12,33,39H,2,7-10,13-14H2,1H3
InChIKeyJWDUXEKCVQGEFZ-UHFFFAOYSA-N
MW578.49 g/mol
LogP4.86
Rot. Bonds5

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

[2-[3-[(3-hydroxypiperidin-3-yl)methyl]-2-oxoimidazolidin-1-yl]-4,6-bis(trifluoromethyl)phenyl] N-(4-fluorophenyl)-N-methylcarbamate (PubChem CID 171507545) has the molecular formula C25H25F7N4O4 and a molecular weight of 578.49 g/mol. Its IUPAC name is [2-[3-[(3-hydroxypiperidin-3-yl)methyl]-2-oxoimidazolidin-1-yl]-4,6-bis(trifluoromethyl)phenyl] N-(4-fluorophenyl)-N-methylcarbamate.

Molecular Properties

Compound Name[2-[3-[(3-hydroxypiperidin-3-yl)methyl]-2-oxoimidazolidin-1-yl]-4,6-bis(trifluoromethyl)phenyl] N-(4-fluorophenyl)-N-methylcarbamate
PubChem CID171507545
Molecular FormulaC25H25F7N4O4
Molecular Weight578.49 g/mol
Exact Mass578.18
IUPAC Name[2-[3-[(3-hydroxypiperidin-3-yl)methyl]-2-oxoimidazolidin-1-yl]-4,6-bis(trifluoromethyl)phenyl] N-(4-fluorophenyl)-N-methylcarbamate
SMILESCN(C(=O)Oc1c(N2CCN(CC3(O)CCCNC3)C2=O)cc(C(F)(F)F)cc1C(F)(F)F)c1ccc(F)cc1
InChIInChI=1S/C25H25F7N4O4/c1-34(17-5-3-16(26)4-6-17)22(38)40-20-18(25(30,31)32)11-15(24(27,28)29)12-19(20)36-10-9-35(21(36)37)14-23(39)7-2-8-33-13-23/h3-6,11-12,33,39H,2,7-10,13-14H2,1H3
InChIKeyJWDUXEKCVQGEFZ-UHFFFAOYSA-N
XLogP4.86
TPSA85.35 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500578.49
LogP ≤ 54.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

[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
1-(3-Fluoro-4-methylphenyl)-3-[2-(5-methyl-2-oxo-2,3-dihydro-1,3-benzoxazol-3-YL)ethyl]urea
CID 16014452
2-(3-Methyl-2-oxoimidazolidin-1-yl)-4,6-bis(trifluoromethyl)phenyl (4-fluorophenyl)methylcarbamate
CID 171662142
[2-[3-(2-hydroxyethyl)-2-oxoimidazol-1-yl]-4,6-bis(trifluoromethyl)phenyl] N-(4-fluorophenyl)-N-methylcarbamate
CID 171837289
[2-[3-[(2S)-3-(dimethylamino)-2-hydroxypropyl]-2-oxoimidazol-1-yl]-4,6-bis(trifluoromethyl)phenyl] N-(4-fluorophenyl)-N-methylcarbamate
CID 176491849
CID 53098616
CID 53098616
1-(4-Fluorophenyl)-3-[2-(5-methyl-2-oxo-2,3-dihydro-1,3-benzoxazol-3-YL)ethyl]urea
CID 23609394
4-(3,4-difluorophenyl)-2-oxo-N-[2-[[1-[2-(2,2,2-trifluoroethoxy)phenyl]piperidin-4-yl]amino]ethyl]-1,3-oxazolidine-3-carboxamide
CID 18726984
4-(3,4-difluorophenyl)-N-[2-[[1-(2-methoxyphenyl)piperidin-4-yl]amino]ethyl]-2-oxo-1,3-oxazolidine-3-carboxamide
CID 18726993
(4S)-4-(3,4-difluorophenyl)-N-[2-[[1-(2-methoxyphenyl)piperidin-4-yl]amino]ethyl]-2-oxo-1,3-oxazolidine-3-carboxamide
CID 57141062

Frequently Asked Questions

What is the IUPAC name of [2-[3-[(3-hydroxypiperidin-3-yl)methyl]-2-oxoimidazolidin-1-yl]-4,6-bis(trifluoromethyl)phenyl] N-(4-fluorophenyl)-N-methylcarbamate?
The IUPAC name of [2-[3-[(3-hydroxypiperidin-3-yl)methyl]-2-oxoimidazolidin-1-yl]-4,6-bis(trifluoromethyl)phenyl] N-(4-fluorophenyl)-N-methylcarbamate (CID 171507545) is [2-[3-[(3-hydroxypiperidin-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-hydroxypiperidin-3-yl)methyl]-2-oxoimidazolidin-1-yl]-4,6-bis(trifluoromethyl)phenyl] N-(4-fluorophenyl)-N-methylcarbamate?
The canonical SMILES for [2-[3-[(3-hydroxypiperidin-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)CCCNC3)C2=O)cc(C(F)(F)F)cc1C(F)(F)F)c1ccc(F)cc1.
What is the InChIKey of [2-[3-[(3-hydroxypiperidin-3-yl)methyl]-2-oxoimidazolidin-1-yl]-4,6-bis(trifluoromethyl)phenyl] N-(4-fluorophenyl)-N-methylcarbamate?
The InChIKey is JWDUXEKCVQGEFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25F7N4O4/c1-34(17-5-3-16(26)4-6-17)22(38)40-20-18(25(30,31)32)11-15(24(27,28)29)12-19(20)36-10-9-35(21(36)37)14-23(39)7-2-8-33-13-23/h3-6,11-12,33,39H,2,7-10,13-14H2,1H3.
What are the key properties of [2-[3-[(3-hydroxypiperidin-3-yl)methyl]-2-oxoimidazolidin-1-yl]-4,6-bis(trifluoromethyl)phenyl] N-(4-fluorophenyl)-N-methylcarbamate?
[2-[3-[(3-hydroxypiperidin-3-yl)methyl]-2-oxoimidazolidin-1-yl]-4,6-bis(trifluoromethyl)phenyl] N-(4-fluorophenyl)-N-methylcarbamate has a molecular weight of 578.49 g/mol, XLogP of 4.86, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[3-[(3-hydroxypiperidin-3-yl)methyl]-2-oxoimidazolidin-1-yl]-4,6-bis(trifluoromethyl)phenyl] N-(4-fluorophenyl)-N-methylcarbamate is sourced from PubChem (CID 171507545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).