1-[2-(difluoromethoxy)-6-methylphenyl]-3-[2-[2-(4-fluorophenyl)-1,3-oxazol-4-yl]ethyl]urea

C20H18F3N3O3 — CID 56557319

IUPAC1-[2-(difluoromethoxy)-6-methylphenyl]-3-[2-[2-(4-fluorophenyl)-1,3-oxazol-4-yl]ethyl]urea
SMILESCc1cccc(OC(F)F)c1NC(=O)NCCc1coc(-c2ccc(F)cc2)n1
InChIInChI=1S/C20H18F3N3O3/c1-12-3-2-4-16(29-19(22)23)17(12)26-20(27)24-10-9-15-11-28-18(25-15)13-5-7-14(21)8-6-13/h2-8,11,19H,9-10H2,1H3,(H2,24,26,27)
InChIKeyBBUTWFFVGDAYTH-UHFFFAOYSA-N
MW405.38 g/mol
LogP4.75
Rot. Bonds7

About 1-[2-(difluoromethoxy)-6-methylphenyl]-3-[2-[2-(4-fluorophenyl)-1,3-oxazol-4-yl]ethyl]urea

1-[2-(difluoromethoxy)-6-methylphenyl]-3-[2-[2-(4-fluorophenyl)-1,3-oxazol-4-yl]ethyl]urea (PubChem CID 56557319) has the molecular formula C20H18F3N3O3 and a molecular weight of 405.38 g/mol. Its IUPAC name is 1-[2-(difluoromethoxy)-6-methylphenyl]-3-[2-[2-(4-fluorophenyl)-1,3-oxazol-4-yl]ethyl]urea.

Molecular Properties

Compound Name1-[2-(difluoromethoxy)-6-methylphenyl]-3-[2-[2-(4-fluorophenyl)-1,3-oxazol-4-yl]ethyl]urea
PubChem CID56557319
Molecular FormulaC20H18F3N3O3
Molecular Weight405.38 g/mol
Exact Mass405.13
IUPAC Name1-[2-(difluoromethoxy)-6-methylphenyl]-3-[2-[2-(4-fluorophenyl)-1,3-oxazol-4-yl]ethyl]urea
SMILESCc1cccc(OC(F)F)c1NC(=O)NCCc1coc(-c2ccc(F)cc2)n1
InChIInChI=1S/C20H18F3N3O3/c1-12-3-2-4-16(29-19(22)23)17(12)26-20(27)24-10-9-15-11-28-18(25-15)13-5-7-14(21)8-6-13/h2-8,11,19H,9-10H2,1H3,(H2,24,26,27)
InChIKeyBBUTWFFVGDAYTH-UHFFFAOYSA-N
XLogP4.75
TPSA76.39 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.38
LogP ≤ 54.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-[2-(difluoromethoxy)-6-methylphenyl]-3-[2-[2-(4-methylphenyl)-1,3-oxazol-4-yl]ethyl]urea
CID 56557318
1-[2-[2-(4-fluorophenyl)-1,3-oxazol-4-yl]ethyl]-3-(2-methoxyphenyl)urea
CID 51133290
1-[2-[2-(4-fluorophenyl)-1,3-oxazol-4-yl]ethyl]-3-methoxyurea
CID 86816786
1-[2-(difluoromethoxy)-6-methylphenyl]-3-[3-(4-fluorophenyl)sulfanylpropyl]urea
CID 56557413
1-[2-[2-(4-fluorophenyl)-1,3-oxazol-4-yl]ethyl]-3-[4-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)phenyl]urea
CID 56519569
1-[2-[2-(4-fluorophenyl)-1,3-oxazol-4-yl]ethyl]-3-(4-hydroxy-3-methylbutan-2-yl)urea
CID 111455115
2,3-difluoro-N-[2-[2-(4-fluorophenyl)-1,3-oxazol-4-yl]ethyl]benzamide
CID 146122387
N-[2-[2-(4-fluorophenyl)-1,3-oxazol-4-yl]ethyl]-2,4-dimethylbenzamide
CID 154805699
1-[2-[2-(4-fluorophenyl)-1,3-oxazol-4-yl]ethyl]-3-[(1-hydroxycyclopentyl)methyl]urea
CID 111104191
4-amino-N-[2-[2-(4-fluorophenyl)-1,3-oxazol-4-yl]ethyl]-3-methoxybutanamide;hydrochloride
CID 120591332
(2R)-2-[(S)-[2-(4-fluorophenyl)-1,3-oxazol-4-yl]methylsulfinyl]-N-propylpropanamide
CID 95323940
1-(4-fluorophenyl)-N-[2-[2-(4-fluorophenyl)-1,3-oxazol-4-yl]ethyl]-5-methyl-1,2,4-triazole-3-carboxamide
CID 51133166

Frequently Asked Questions

What is the IUPAC name of 1-[2-(difluoromethoxy)-6-methylphenyl]-3-[2-[2-(4-fluorophenyl)-1,3-oxazol-4-yl]ethyl]urea?
The IUPAC name of 1-[2-(difluoromethoxy)-6-methylphenyl]-3-[2-[2-(4-fluorophenyl)-1,3-oxazol-4-yl]ethyl]urea (CID 56557319) is 1-[2-(difluoromethoxy)-6-methylphenyl]-3-[2-[2-(4-fluorophenyl)-1,3-oxazol-4-yl]ethyl]urea.
What is the SMILES notation for 1-[2-(difluoromethoxy)-6-methylphenyl]-3-[2-[2-(4-fluorophenyl)-1,3-oxazol-4-yl]ethyl]urea?
The canonical SMILES for 1-[2-(difluoromethoxy)-6-methylphenyl]-3-[2-[2-(4-fluorophenyl)-1,3-oxazol-4-yl]ethyl]urea is Cc1cccc(OC(F)F)c1NC(=O)NCCc1coc(-c2ccc(F)cc2)n1.
What is the InChIKey of 1-[2-(difluoromethoxy)-6-methylphenyl]-3-[2-[2-(4-fluorophenyl)-1,3-oxazol-4-yl]ethyl]urea?
The InChIKey is BBUTWFFVGDAYTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18F3N3O3/c1-12-3-2-4-16(29-19(22)23)17(12)26-20(27)24-10-9-15-11-28-18(25-15)13-5-7-14(21)8-6-13/h2-8,11,19H,9-10H2,1H3,(H2,24,26,27).
What are the key properties of 1-[2-(difluoromethoxy)-6-methylphenyl]-3-[2-[2-(4-fluorophenyl)-1,3-oxazol-4-yl]ethyl]urea?
1-[2-(difluoromethoxy)-6-methylphenyl]-3-[2-[2-(4-fluorophenyl)-1,3-oxazol-4-yl]ethyl]urea has a molecular weight of 405.38 g/mol, XLogP of 4.75, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(difluoromethoxy)-6-methylphenyl]-3-[2-[2-(4-fluorophenyl)-1,3-oxazol-4-yl]ethyl]urea is sourced from PubChem (CID 56557319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).