1-[3-(2-chlorophenyl)-5-methyl-1,2-oxazol-4-yl]-3-[[1-(4-fluorophenyl)-5-oxopyrrolidin-3-yl]methyl]urea

C22H20ClFN4O3 — CID 16920119

IUPAC1-[3-(2-chlorophenyl)-5-methyl-1,2-oxazol-4-yl]-3-[[1-(4-fluorophenyl)-5-oxopyrrolidin-3-yl]methyl]urea
SMILESCc1onc(-c2ccccc2Cl)c1NC(=O)NCC1CC(=O)N(c2ccc(F)cc2)C1
InChIInChI=1S/C22H20ClFN4O3/c1-13-20(21(27-31-13)17-4-2-3-5-18(17)23)26-22(30)25-11-14-10-19(29)28(12-14)16-8-6-15(24)7-9-16/h2-9,14H,10-12H2,1H3,(H2,25,26,30)
InChIKeyALORYEOOBSUIGT-UHFFFAOYSA-N
MW442.88 g/mol
LogP4.62
Rot. Bonds5

About 1-[3-(2-chlorophenyl)-5-methyl-1,2-oxazol-4-yl]-3-[[1-(4-fluorophenyl)-5-oxopyrrolidin-3-yl]methyl]urea

1-[3-(2-chlorophenyl)-5-methyl-1,2-oxazol-4-yl]-3-[[1-(4-fluorophenyl)-5-oxopyrrolidin-3-yl]methyl]urea (PubChem CID 16920119) has the molecular formula C22H20ClFN4O3 and a molecular weight of 442.88 g/mol. Its IUPAC name is 1-[3-(2-chlorophenyl)-5-methyl-1,2-oxazol-4-yl]-3-[[1-(4-fluorophenyl)-5-oxopyrrolidin-3-yl]methyl]urea.

Molecular Properties

Compound Name1-[3-(2-chlorophenyl)-5-methyl-1,2-oxazol-4-yl]-3-[[1-(4-fluorophenyl)-5-oxopyrrolidin-3-yl]methyl]urea
PubChem CID16920119
Molecular FormulaC22H20ClFN4O3
Molecular Weight442.88 g/mol
Exact Mass442.12
IUPAC Name1-[3-(2-chlorophenyl)-5-methyl-1,2-oxazol-4-yl]-3-[[1-(4-fluorophenyl)-5-oxopyrrolidin-3-yl]methyl]urea
SMILESCc1onc(-c2ccccc2Cl)c1NC(=O)NCC1CC(=O)N(c2ccc(F)cc2)C1
InChIInChI=1S/C22H20ClFN4O3/c1-13-20(21(27-31-13)17-4-2-3-5-18(17)23)26-22(30)25-11-14-10-19(29)28(12-14)16-8-6-15(24)7-9-16/h2-9,14H,10-12H2,1H3,(H2,25,26,30)
InChIKeyALORYEOOBSUIGT-UHFFFAOYSA-N
XLogP4.62
TPSA87.47 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.88
LogP ≤ 54.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-(4-fluorophenyl)-3-[[1-(4-fluorophenyl)-5-oxopyrrolidin-3-yl]methyl]urea
CID 16920080
1-(4-chlorophenyl)-3-[[(3R)-1-(4-fluorophenyl)-5-oxopyrrolidin-3-yl]methyl]urea
CID 40913146
1-[[(3S)-1-(4-fluorophenyl)-5-oxopyrrolidin-3-yl]methyl]-3-(4-methylphenyl)urea
CID 40913151
1-(2,6-difluorophenyl)-3-[[(3S)-1-(4-methylphenyl)-5-oxopyrrolidin-3-yl]methyl]urea
CID 40913409
1-[[1-(4-chlorophenyl)-5-oxopyrrolidin-3-yl]methyl]-3-(2,6-dimethoxyphenyl)urea
CID 16920167
2,5-dichloro-N-[[1-(4-fluorophenyl)-5-oxopyrrolidin-3-yl]methyl]benzamide
CID 16918699
N-[(1-benzyl-5-oxopyrrolidin-3-yl)methyl]-3-(2-chlorophenyl)-5-methyl-1,2-oxazole-4-carboxamide
CID 16919370
1-[(4-chlorophenyl)methyl]-3-[[(3R)-1-(4-fluorophenyl)-5-oxopyrrolidin-3-yl]methyl]urea
CID 40913218
N-[[(3S)-1-(4-fluorophenyl)-5-oxopyrrolidin-3-yl]methyl]cyclopropanecarboxamide
CID 40805232
N-[[(3S)-1-(4-fluorophenyl)-5-oxopyrrolidin-3-yl]methyl]propanamide
CID 40805226
N-[[(3R)-1-(4-fluorophenyl)-5-oxopyrrolidin-3-yl]methyl]-2-(3-methylphenyl)acetamide
CID 40895927
N-[[(3R)-1-(4-fluorophenyl)-5-oxopyrrolidin-3-yl]methyl]-2-phenylacetamide
CID 40895899

Frequently Asked Questions

What is the IUPAC name of 1-[3-(2-chlorophenyl)-5-methyl-1,2-oxazol-4-yl]-3-[[1-(4-fluorophenyl)-5-oxopyrrolidin-3-yl]methyl]urea?
The IUPAC name of 1-[3-(2-chlorophenyl)-5-methyl-1,2-oxazol-4-yl]-3-[[1-(4-fluorophenyl)-5-oxopyrrolidin-3-yl]methyl]urea (CID 16920119) is 1-[3-(2-chlorophenyl)-5-methyl-1,2-oxazol-4-yl]-3-[[1-(4-fluorophenyl)-5-oxopyrrolidin-3-yl]methyl]urea.
What is the SMILES notation for 1-[3-(2-chlorophenyl)-5-methyl-1,2-oxazol-4-yl]-3-[[1-(4-fluorophenyl)-5-oxopyrrolidin-3-yl]methyl]urea?
The canonical SMILES for 1-[3-(2-chlorophenyl)-5-methyl-1,2-oxazol-4-yl]-3-[[1-(4-fluorophenyl)-5-oxopyrrolidin-3-yl]methyl]urea is Cc1onc(-c2ccccc2Cl)c1NC(=O)NCC1CC(=O)N(c2ccc(F)cc2)C1.
What is the InChIKey of 1-[3-(2-chlorophenyl)-5-methyl-1,2-oxazol-4-yl]-3-[[1-(4-fluorophenyl)-5-oxopyrrolidin-3-yl]methyl]urea?
The InChIKey is ALORYEOOBSUIGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20ClFN4O3/c1-13-20(21(27-31-13)17-4-2-3-5-18(17)23)26-22(30)25-11-14-10-19(29)28(12-14)16-8-6-15(24)7-9-16/h2-9,14H,10-12H2,1H3,(H2,25,26,30).
What are the key properties of 1-[3-(2-chlorophenyl)-5-methyl-1,2-oxazol-4-yl]-3-[[1-(4-fluorophenyl)-5-oxopyrrolidin-3-yl]methyl]urea?
1-[3-(2-chlorophenyl)-5-methyl-1,2-oxazol-4-yl]-3-[[1-(4-fluorophenyl)-5-oxopyrrolidin-3-yl]methyl]urea has a molecular weight of 442.88 g/mol, XLogP of 4.62, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(2-chlorophenyl)-5-methyl-1,2-oxazol-4-yl]-3-[[1-(4-fluorophenyl)-5-oxopyrrolidin-3-yl]methyl]urea is sourced from PubChem (CID 16920119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).