1-[[(3R)-1-(4-ethoxyphenyl)-5-oxopyrrolidin-3-yl]methyl]-3-[2-(trifluoromethyl)phenyl]urea

C21H22F3N3O3 — CID 40913100

IUPAC1-[[(3R)-1-(4-ethoxyphenyl)-5-oxopyrrolidin-3-yl]methyl]-3-[2-(trifluoromethyl)phenyl]urea
SMILESCCOc1ccc(N2C[C@@H](CNC(=O)Nc3ccccc3C(F)(F)F)CC2=O)cc1
InChIInChI=1S/C21H22F3N3O3/c1-2-30-16-9-7-15(8-10-16)27-13-14(11-19(27)28)12-25-20(29)26-18-6-4-3-5-17(18)21(22,23)24/h3-10,14H,2,11-13H2,1H3,(H2,25,26,29)/t14-/m1/s1
InChIKeyGCHSLIWTHWXTAC-CQSZACIVSA-N
MW421.42 g/mol
LogP4.28
Rot. Bonds6

About 1-[[(3R)-1-(4-ethoxyphenyl)-5-oxopyrrolidin-3-yl]methyl]-3-[2-(trifluoromethyl)phenyl]urea

1-[[(3R)-1-(4-ethoxyphenyl)-5-oxopyrrolidin-3-yl]methyl]-3-[2-(trifluoromethyl)phenyl]urea (PubChem CID 40913100) has the molecular formula C21H22F3N3O3 and a molecular weight of 421.42 g/mol. Its IUPAC name is 1-[[(3R)-1-(4-ethoxyphenyl)-5-oxopyrrolidin-3-yl]methyl]-3-[2-(trifluoromethyl)phenyl]urea.

Molecular Properties

Compound Name1-[[(3R)-1-(4-ethoxyphenyl)-5-oxopyrrolidin-3-yl]methyl]-3-[2-(trifluoromethyl)phenyl]urea
PubChem CID40913100
Molecular FormulaC21H22F3N3O3
Molecular Weight421.42 g/mol
Exact Mass421.16
IUPAC Name1-[[(3R)-1-(4-ethoxyphenyl)-5-oxopyrrolidin-3-yl]methyl]-3-[2-(trifluoromethyl)phenyl]urea
SMILESCCOc1ccc(N2C[C@@H](CNC(=O)Nc3ccccc3C(F)(F)F)CC2=O)cc1
InChIInChI=1S/C21H22F3N3O3/c1-2-30-16-9-7-15(8-10-16)27-13-14(11-19(27)28)12-25-20(29)26-18-6-4-3-5-17(18)21(22,23)24/h3-10,14H,2,11-13H2,1H3,(H2,25,26,29)/t14-/m1/s1
InChIKeyGCHSLIWTHWXTAC-CQSZACIVSA-N
XLogP4.28
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.42
LogP ≤ 54.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

1-[[1-(4-methoxyphenyl)-5-oxopyrrolidin-3-yl]methyl]-3-[2-(trifluoromethyl)phenyl]urea
CID 16920004
1-[[(3R)-1-(4-ethoxyphenyl)-5-oxopyrrolidin-3-yl]methyl]-3-(4-fluorophenyl)urea
CID 40913019
1-(4-ethoxyphenyl)-3-[[1-(4-fluorophenyl)-5-oxopyrrolidin-3-yl]methyl]urea
CID 16920085
1-benzyl-3-[[(3S)-1-(4-ethoxyphenyl)-5-oxopyrrolidin-3-yl]methyl]urea
CID 40913063
1-[[(3S)-1-(4-ethoxyphenyl)-5-oxopyrrolidin-3-yl]methyl]-3-(4-methoxyphenyl)urea
CID 40913025
1-(4-ethoxyphenyl)-3-[[1-(4-methylphenyl)-5-oxopyrrolidin-3-yl]methyl]urea
CID 16920193
1-[[1-(4-ethoxyphenyl)-5-oxopyrrolidin-3-yl]methyl]-3-(4-methoxyphenyl)urea
CID 16920029
1-(3,4-dimethoxyphenyl)-3-[[1-(4-ethoxyphenyl)-5-oxopyrrolidin-3-yl]methyl]urea
CID 16920030
4-ethoxy-N-[[1-(4-ethoxyphenyl)-5-oxopyrrolidin-3-yl]methyl]benzamide
CID 16918523
1-cyclohexyl-3-[[(3S)-1-(4-ethoxyphenyl)-5-oxopyrrolidin-3-yl]methyl]urea
CID 40912999
1-(1,3-benzodioxol-5-yl)-3-[[1-(4-ethoxyphenyl)-5-oxopyrrolidin-3-yl]methyl]urea
CID 16920032
2-ethoxy-N-[[(3R)-1-(4-ethoxyphenyl)-5-oxopyrrolidin-3-yl]methyl]acetamide
CID 40876961

Frequently Asked Questions

What is the IUPAC name of 1-[[(3R)-1-(4-ethoxyphenyl)-5-oxopyrrolidin-3-yl]methyl]-3-[2-(trifluoromethyl)phenyl]urea?
The IUPAC name of 1-[[(3R)-1-(4-ethoxyphenyl)-5-oxopyrrolidin-3-yl]methyl]-3-[2-(trifluoromethyl)phenyl]urea (CID 40913100) is 1-[[(3R)-1-(4-ethoxyphenyl)-5-oxopyrrolidin-3-yl]methyl]-3-[2-(trifluoromethyl)phenyl]urea.
What is the SMILES notation for 1-[[(3R)-1-(4-ethoxyphenyl)-5-oxopyrrolidin-3-yl]methyl]-3-[2-(trifluoromethyl)phenyl]urea?
The canonical SMILES for 1-[[(3R)-1-(4-ethoxyphenyl)-5-oxopyrrolidin-3-yl]methyl]-3-[2-(trifluoromethyl)phenyl]urea is CCOc1ccc(N2C[C@@H](CNC(=O)Nc3ccccc3C(F)(F)F)CC2=O)cc1.
What is the InChIKey of 1-[[(3R)-1-(4-ethoxyphenyl)-5-oxopyrrolidin-3-yl]methyl]-3-[2-(trifluoromethyl)phenyl]urea?
The InChIKey is GCHSLIWTHWXTAC-CQSZACIVSA-N. The full InChI is InChI=1S/C21H22F3N3O3/c1-2-30-16-9-7-15(8-10-16)27-13-14(11-19(27)28)12-25-20(29)26-18-6-4-3-5-17(18)21(22,23)24/h3-10,14H,2,11-13H2,1H3,(H2,25,26,29)/t14-/m1/s1.
What are the key properties of 1-[[(3R)-1-(4-ethoxyphenyl)-5-oxopyrrolidin-3-yl]methyl]-3-[2-(trifluoromethyl)phenyl]urea?
1-[[(3R)-1-(4-ethoxyphenyl)-5-oxopyrrolidin-3-yl]methyl]-3-[2-(trifluoromethyl)phenyl]urea has a molecular weight of 421.42 g/mol, XLogP of 4.28, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[(3R)-1-(4-ethoxyphenyl)-5-oxopyrrolidin-3-yl]methyl]-3-[2-(trifluoromethyl)phenyl]urea is sourced from PubChem (CID 40913100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).