1-(4-bromo-2-fluorophenyl)-3-[(3S)-1-(4-methylphenyl)-5-oxopyrrolidin-3-yl]urea

C18H17BrFN3O2 — CID 7209161

IUPAC1-(4-bromo-2-fluorophenyl)-3-[(3S)-1-(4-methylphenyl)-5-oxopyrrolidin-3-yl]urea
SMILESCc1ccc(N2C[C@@H](NC(=O)Nc3ccc(Br)cc3F)CC2=O)cc1
InChIInChI=1S/C18H17BrFN3O2/c1-11-2-5-14(6-3-11)23-10-13(9-17(23)24)21-18(25)22-16-7-4-12(19)8-15(16)20/h2-8,13H,9-10H2,1H3,(H2,21,22,25)/t13-/m0/s1
InChIKeyDWFULFPKMYHRMG-ZDUSSCGKSA-N
MW406.26 g/mol
LogP3.82
Rot. Bonds3

About 1-(4-bromo-2-fluorophenyl)-3-[(3S)-1-(4-methylphenyl)-5-oxopyrrolidin-3-yl]urea

1-(4-bromo-2-fluorophenyl)-3-[(3S)-1-(4-methylphenyl)-5-oxopyrrolidin-3-yl]urea (PubChem CID 7209161) has the molecular formula C18H17BrFN3O2 and a molecular weight of 406.26 g/mol. Its IUPAC name is 1-(4-bromo-2-fluorophenyl)-3-[(3S)-1-(4-methylphenyl)-5-oxopyrrolidin-3-yl]urea.

Molecular Properties

Compound Name1-(4-bromo-2-fluorophenyl)-3-[(3S)-1-(4-methylphenyl)-5-oxopyrrolidin-3-yl]urea
PubChem CID7209161
Molecular FormulaC18H17BrFN3O2
Molecular Weight406.26 g/mol
Exact Mass405.05
IUPAC Name1-(4-bromo-2-fluorophenyl)-3-[(3S)-1-(4-methylphenyl)-5-oxopyrrolidin-3-yl]urea
SMILESCc1ccc(N2C[C@@H](NC(=O)Nc3ccc(Br)cc3F)CC2=O)cc1
InChIInChI=1S/C18H17BrFN3O2/c1-11-2-5-14(6-3-11)23-10-13(9-17(23)24)21-18(25)22-16-7-4-12(19)8-15(16)20/h2-8,13H,9-10H2,1H3,(H2,21,22,25)/t13-/m0/s1
InChIKeyDWFULFPKMYHRMG-ZDUSSCGKSA-N
XLogP3.82
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.26
LogP ≤ 53.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

1-(4-bromophenyl)-3-[1-(4-methylphenyl)-5-oxopyrrolidin-3-yl]urea
CID 18564143
1-(3-bromophenyl)-3-[(3S)-1-(4-methylphenyl)-5-oxopyrrolidin-3-yl]urea
CID 7513862
1-(4-bromo-2-methylphenyl)-3-[(3R)-1-(3-fluorophenyl)-5-oxopyrrolidin-3-yl]urea
CID 7215623
1-(3-fluoro-4-methylphenyl)-3-[1-(4-methylphenyl)-5-oxopyrrolidin-3-yl]urea
CID 43969471
1-[(3S)-1-(4-fluorophenyl)-5-oxopyrrolidin-3-yl]-3-(4-methylphenyl)urea
CID 7548160
1-(4-fluorophenyl)-3-[(3R)-1-(4-methylphenyl)-5-oxopyrrolidin-3-yl]urea
CID 7513855
1-(3-chloro-4-fluorophenyl)-3-[(3S)-1-(4-methylphenyl)-5-oxopyrrolidin-3-yl]urea
CID 7513912
1-(3-methylphenyl)-3-[(3S)-1-(4-methylphenyl)-5-oxopyrrolidin-3-yl]urea
CID 7513840
1-[4-fluoro-3-(trifluoromethyl)phenyl]-3-[1-(4-methylphenyl)-5-oxopyrrolidin-3-yl]urea
CID 43969475
1-(5-chloro-2-methoxyphenyl)-3-[1-(4-methylphenyl)-5-oxopyrrolidin-3-yl]urea
CID 43969476
1-(2,4-difluorophenyl)-3-[1-(4-ethoxyphenyl)-5-oxopyrrolidin-3-yl]urea
CID 18564323
1-(2,4-difluorophenyl)-3-[1-(3-fluorophenyl)-5-oxopyrrolidin-3-yl]urea
CID 43970198

Frequently Asked Questions

What is the IUPAC name of 1-(4-bromo-2-fluorophenyl)-3-[(3S)-1-(4-methylphenyl)-5-oxopyrrolidin-3-yl]urea?
The IUPAC name of 1-(4-bromo-2-fluorophenyl)-3-[(3S)-1-(4-methylphenyl)-5-oxopyrrolidin-3-yl]urea (CID 7209161) is 1-(4-bromo-2-fluorophenyl)-3-[(3S)-1-(4-methylphenyl)-5-oxopyrrolidin-3-yl]urea.
What is the SMILES notation for 1-(4-bromo-2-fluorophenyl)-3-[(3S)-1-(4-methylphenyl)-5-oxopyrrolidin-3-yl]urea?
The canonical SMILES for 1-(4-bromo-2-fluorophenyl)-3-[(3S)-1-(4-methylphenyl)-5-oxopyrrolidin-3-yl]urea is Cc1ccc(N2C[C@@H](NC(=O)Nc3ccc(Br)cc3F)CC2=O)cc1.
What is the InChIKey of 1-(4-bromo-2-fluorophenyl)-3-[(3S)-1-(4-methylphenyl)-5-oxopyrrolidin-3-yl]urea?
The InChIKey is DWFULFPKMYHRMG-ZDUSSCGKSA-N. The full InChI is InChI=1S/C18H17BrFN3O2/c1-11-2-5-14(6-3-11)23-10-13(9-17(23)24)21-18(25)22-16-7-4-12(19)8-15(16)20/h2-8,13H,9-10H2,1H3,(H2,21,22,25)/t13-/m0/s1.
What are the key properties of 1-(4-bromo-2-fluorophenyl)-3-[(3S)-1-(4-methylphenyl)-5-oxopyrrolidin-3-yl]urea?
1-(4-bromo-2-fluorophenyl)-3-[(3S)-1-(4-methylphenyl)-5-oxopyrrolidin-3-yl]urea has a molecular weight of 406.26 g/mol, XLogP of 3.82, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromo-2-fluorophenyl)-3-[(3S)-1-(4-methylphenyl)-5-oxopyrrolidin-3-yl]urea is sourced from PubChem (CID 7209161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).