1-(4-fluoro-3-methylphenyl)-3-[2-(2-oxopyrrolidin-1-yl)-1-[3-(trifluoromethyl)phenyl]ethyl]urea

C21H21F4N3O2 — CID 86888512

IUPAC1-(4-fluoro-3-methylphenyl)-3-[2-(2-oxopyrrolidin-1-yl)-1-[3-(trifluoromethyl)phenyl]ethyl]urea
SMILESCc1cc(NC(=O)NC(CN2CCCC2=O)c2cccc(C(F)(F)F)c2)ccc1F
InChIInChI=1S/C21H21F4N3O2/c1-13-10-16(7-8-17(13)22)26-20(30)27-18(12-28-9-3-6-19(28)29)14-4-2-5-15(11-14)21(23,24)25/h2,4-5,7-8,10-11,18H,3,6,9,12H2,1H3,(H2,26,27,30)
InChIKeyFWTQVMOMTAALIK-UHFFFAOYSA-N
MW423.41 g/mol
LogP4.64
Rot. Bonds5

About 1-(4-fluoro-3-methylphenyl)-3-[2-(2-oxopyrrolidin-1-yl)-1-[3-(trifluoromethyl)phenyl]ethyl]urea

1-(4-fluoro-3-methylphenyl)-3-[2-(2-oxopyrrolidin-1-yl)-1-[3-(trifluoromethyl)phenyl]ethyl]urea (PubChem CID 86888512) has the molecular formula C21H21F4N3O2 and a molecular weight of 423.41 g/mol. Its IUPAC name is 1-(4-fluoro-3-methylphenyl)-3-[2-(2-oxopyrrolidin-1-yl)-1-[3-(trifluoromethyl)phenyl]ethyl]urea.

Molecular Properties

Compound Name1-(4-fluoro-3-methylphenyl)-3-[2-(2-oxopyrrolidin-1-yl)-1-[3-(trifluoromethyl)phenyl]ethyl]urea
PubChem CID86888512
Molecular FormulaC21H21F4N3O2
Molecular Weight423.41 g/mol
Exact Mass423.16
IUPAC Name1-(4-fluoro-3-methylphenyl)-3-[2-(2-oxopyrrolidin-1-yl)-1-[3-(trifluoromethyl)phenyl]ethyl]urea
SMILESCc1cc(NC(=O)NC(CN2CCCC2=O)c2cccc(C(F)(F)F)c2)ccc1F
InChIInChI=1S/C21H21F4N3O2/c1-13-10-16(7-8-17(13)22)26-20(30)27-18(12-28-9-3-6-19(28)29)14-4-2-5-15(11-14)21(23,24)25/h2,4-5,7-8,10-11,18H,3,6,9,12H2,1H3,(H2,26,27,30)
InChIKeyFWTQVMOMTAALIK-UHFFFAOYSA-N
XLogP4.64
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.41
LogP ≤ 54.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

N-[(1S)-2-(2-oxopyrrolidin-1-yl)-1-[3-(trifluoromethyl)phenyl]ethyl]acetamide
CID 94118048
N-[(1S)-2-(2-oxopyrrolidin-1-yl)-1-[3-(trifluoromethyl)phenyl]ethyl]butanamide
CID 94118050
(2R)-2-methylsulfanyl-N-[(1R)-2-(2-oxopyrrolidin-1-yl)-1-[3-(trifluoromethyl)phenyl]ethyl]propanamide
CID 51953556
1-methyl-2-oxo-N-[(1S)-2-(2-oxopyrrolidin-1-yl)-1-[3-(trifluoromethyl)phenyl]ethyl]pyridine-4-carboxamide
CID 51948068
4-methyl-N-[2-(2-oxopyrrolidin-1-yl)-1-[3-(trifluoromethyl)phenyl]ethyl]-1,3-thiazole-5-carboxamide
CID 47036069
1-[2-(2-oxopyrrolidin-1-yl)-1-[3-(trifluoromethyl)phenyl]ethyl]-3-(5-pyridin-2-yl-1,3,4-thiadiazol-2-yl)urea
CID 55836843
N-[2-oxo-2-[[2-(2-oxopyrrolidin-1-yl)-1-[3-(trifluoromethyl)phenyl]ethyl]amino]ethyl]benzamide
CID 86966069
4-(methoxymethyl)-N-[2-(2-oxopyrrolidin-1-yl)-1-[3-(trifluoromethyl)phenyl]ethyl]benzamide
CID 55714545
N-[2-(2-oxopyrrolidin-1-yl)-1-[3-(trifluoromethyl)phenyl]ethyl]-4-pyrrol-1-ylbenzamide
CID 55714604
2-(2-chlorophenyl)sulfanyl-N-[2-(2-oxopyrrolidin-1-yl)-1-[3-(trifluoromethyl)phenyl]ethyl]acetamide
CID 42961750
6-chloro-N-[2-(2-oxopyrrolidin-1-yl)-1-[3-(trifluoromethyl)phenyl]ethyl]-1H-indole-2-carboxamide
CID 166189903
1-(2,3-dimethylphenyl)-5-oxo-N-[2-(2-oxopyrrolidin-1-yl)-1-[3-(trifluoromethyl)phenyl]ethyl]pyrrolidine-3-carboxamide
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Frequently Asked Questions

What is the IUPAC name of 1-(4-fluoro-3-methylphenyl)-3-[2-(2-oxopyrrolidin-1-yl)-1-[3-(trifluoromethyl)phenyl]ethyl]urea?
The IUPAC name of 1-(4-fluoro-3-methylphenyl)-3-[2-(2-oxopyrrolidin-1-yl)-1-[3-(trifluoromethyl)phenyl]ethyl]urea (CID 86888512) is 1-(4-fluoro-3-methylphenyl)-3-[2-(2-oxopyrrolidin-1-yl)-1-[3-(trifluoromethyl)phenyl]ethyl]urea.
What is the SMILES notation for 1-(4-fluoro-3-methylphenyl)-3-[2-(2-oxopyrrolidin-1-yl)-1-[3-(trifluoromethyl)phenyl]ethyl]urea?
The canonical SMILES for 1-(4-fluoro-3-methylphenyl)-3-[2-(2-oxopyrrolidin-1-yl)-1-[3-(trifluoromethyl)phenyl]ethyl]urea is Cc1cc(NC(=O)NC(CN2CCCC2=O)c2cccc(C(F)(F)F)c2)ccc1F.
What is the InChIKey of 1-(4-fluoro-3-methylphenyl)-3-[2-(2-oxopyrrolidin-1-yl)-1-[3-(trifluoromethyl)phenyl]ethyl]urea?
The InChIKey is FWTQVMOMTAALIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21F4N3O2/c1-13-10-16(7-8-17(13)22)26-20(30)27-18(12-28-9-3-6-19(28)29)14-4-2-5-15(11-14)21(23,24)25/h2,4-5,7-8,10-11,18H,3,6,9,12H2,1H3,(H2,26,27,30).
What are the key properties of 1-(4-fluoro-3-methylphenyl)-3-[2-(2-oxopyrrolidin-1-yl)-1-[3-(trifluoromethyl)phenyl]ethyl]urea?
1-(4-fluoro-3-methylphenyl)-3-[2-(2-oxopyrrolidin-1-yl)-1-[3-(trifluoromethyl)phenyl]ethyl]urea has a molecular weight of 423.41 g/mol, XLogP of 4.64, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-fluoro-3-methylphenyl)-3-[2-(2-oxopyrrolidin-1-yl)-1-[3-(trifluoromethyl)phenyl]ethyl]urea is sourced from PubChem (CID 86888512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).