1-[(2,4-difluorophenyl)methyl]-1-[[(5R)-3-(2-methoxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-3,3-dimethylurea

C21H23F2N3O3 — CID 7238525

IUPAC1-[(2,4-difluorophenyl)methyl]-1-[[(5R)-3-(2-methoxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-3,3-dimethylurea
SMILESCOc1ccccc1C1=NO[C@@H](CN(Cc2ccc(F)cc2F)C(=O)N(C)C)C1
InChIInChI=1S/C21H23F2N3O3/c1-25(2)21(27)26(12-14-8-9-15(22)10-18(14)23)13-16-11-19(24-29-16)17-6-4-5-7-20(17)28-3/h4-10,16H,11-13H2,1-3H3/t16-/m1/s1
InChIKeyRGDXFTLXQSICJY-MRXNPFEDSA-N
MW403.43 g/mol
LogP3.65
Rot. Bonds6

About 1-[(2,4-difluorophenyl)methyl]-1-[[(5R)-3-(2-methoxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-3,3-dimethylurea

1-[(2,4-difluorophenyl)methyl]-1-[[(5R)-3-(2-methoxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-3,3-dimethylurea (PubChem CID 7238525) has the molecular formula C21H23F2N3O3 and a molecular weight of 403.43 g/mol. Its IUPAC name is 1-[(2,4-difluorophenyl)methyl]-1-[[(5R)-3-(2-methoxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-3,3-dimethylurea.

Molecular Properties

Compound Name1-[(2,4-difluorophenyl)methyl]-1-[[(5R)-3-(2-methoxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-3,3-dimethylurea
PubChem CID7238525
Molecular FormulaC21H23F2N3O3
Molecular Weight403.43 g/mol
Exact Mass403.17
IUPAC Name1-[(2,4-difluorophenyl)methyl]-1-[[(5R)-3-(2-methoxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-3,3-dimethylurea
SMILESCOc1ccccc1C1=NO[C@@H](CN(Cc2ccc(F)cc2F)C(=O)N(C)C)C1
InChIInChI=1S/C21H23F2N3O3/c1-25(2)21(27)26(12-14-8-9-15(22)10-18(14)23)13-16-11-19(24-29-16)17-6-4-5-7-20(17)28-3/h4-10,16H,11-13H2,1-3H3/t16-/m1/s1
InChIKeyRGDXFTLXQSICJY-MRXNPFEDSA-N
XLogP3.65
TPSA54.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.43
LogP ≤ 53.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(2,4-difluorophenyl)methyl]-N-[[(5R)-3-(2-methoxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-2,2-diphenylacetamide
CID 93115772
1-[(2,4-difluorophenyl)methyl]-1-[[3-(2-methoxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-3-naphthalen-1-ylurea
CID 42790410
N-benzyl-4-fluoro-N-[[3-(2-methoxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]benzamide
CID 42789979
1-[(2-fluorophenyl)methyl]-1-[[3-(2-methoxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-3-(3-methylphenyl)urea
CID 42790400
N-[(2,4-difluorophenyl)methyl]-N-[[(5R)-3-(2-fluorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]naphthalene-1-carboxamide
CID 93116044
N-[[(5S)-3-(2-chlorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-N-[(2,4-difluorophenyl)methyl]-3-fluorobenzamide
CID 93307689
N-[(2,4-difluorophenyl)methyl]-N-[[3-(2-methoxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]quinoline-8-sulfonamide
CID 5085147
1-[(2,4-difluorophenyl)methyl-[[3-(2-methylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]amino]-3-(2-methylphenoxy)propan-2-ol
CID 46014219
N-[[3-(2,4-difluorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-2-fluoro-N-[(2-fluorophenyl)methyl]benzamide
CID 42790103
N-[(2,4-difluorophenyl)methyl]-N-[[3-(4-methoxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]cyclobutanecarboxamide
CID 42790194
(2S)-1-[(2,4-difluorophenyl)methyl-[[(5R)-3-(2-methylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]amino]-3-(2-methylpropoxy)propan-2-ol
CID 93177142
N-[[3-(2-methoxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-N-[(3-methoxyphenyl)methyl]acetamide
CID 42790044

Frequently Asked Questions

What is the IUPAC name of 1-[(2,4-difluorophenyl)methyl]-1-[[(5R)-3-(2-methoxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-3,3-dimethylurea?
The IUPAC name of 1-[(2,4-difluorophenyl)methyl]-1-[[(5R)-3-(2-methoxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-3,3-dimethylurea (CID 7238525) is 1-[(2,4-difluorophenyl)methyl]-1-[[(5R)-3-(2-methoxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-3,3-dimethylurea.
What is the SMILES notation for 1-[(2,4-difluorophenyl)methyl]-1-[[(5R)-3-(2-methoxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-3,3-dimethylurea?
The canonical SMILES for 1-[(2,4-difluorophenyl)methyl]-1-[[(5R)-3-(2-methoxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-3,3-dimethylurea is COc1ccccc1C1=NO[C@@H](CN(Cc2ccc(F)cc2F)C(=O)N(C)C)C1.
What is the InChIKey of 1-[(2,4-difluorophenyl)methyl]-1-[[(5R)-3-(2-methoxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-3,3-dimethylurea?
The InChIKey is RGDXFTLXQSICJY-MRXNPFEDSA-N. The full InChI is InChI=1S/C21H23F2N3O3/c1-25(2)21(27)26(12-14-8-9-15(22)10-18(14)23)13-16-11-19(24-29-16)17-6-4-5-7-20(17)28-3/h4-10,16H,11-13H2,1-3H3/t16-/m1/s1.
What are the key properties of 1-[(2,4-difluorophenyl)methyl]-1-[[(5R)-3-(2-methoxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-3,3-dimethylurea?
1-[(2,4-difluorophenyl)methyl]-1-[[(5R)-3-(2-methoxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-3,3-dimethylurea has a molecular weight of 403.43 g/mol, XLogP of 3.65, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2,4-difluorophenyl)methyl]-1-[[(5R)-3-(2-methoxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-3,3-dimethylurea is sourced from PubChem (CID 7238525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).