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

C29H25F2N3O3 — CID 42790410

IUPAC1-[(2,4-difluorophenyl)methyl]-1-[[3-(2-methoxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-3-naphthalen-1-ylurea
SMILESCOc1ccccc1C1=NOC(CN(Cc2ccc(F)cc2F)C(=O)Nc2cccc3ccccc23)C1
InChIInChI=1S/C29H25F2N3O3/c1-36-28-12-5-4-10-24(28)27-16-22(37-33-27)18-34(17-20-13-14-21(30)15-25(20)31)29(35)32-26-11-6-8-19-7-2-3-9-23(19)26/h2-15,22H,16-18H2,1H3,(H,32,35)
InChIKeyKWAWDHAZUZVKGX-UHFFFAOYSA-N
MW501.53 g/mol
LogP6.35
Rot. Bonds7

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

1-[(2,4-difluorophenyl)methyl]-1-[[3-(2-methoxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-3-naphthalen-1-ylurea (PubChem CID 42790410) has the molecular formula C29H25F2N3O3 and a molecular weight of 501.53 g/mol. Its IUPAC name is 1-[(2,4-difluorophenyl)methyl]-1-[[3-(2-methoxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-3-naphthalen-1-ylurea.

Molecular Properties

Compound Name1-[(2,4-difluorophenyl)methyl]-1-[[3-(2-methoxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-3-naphthalen-1-ylurea
PubChem CID42790410
Molecular FormulaC29H25F2N3O3
Molecular Weight501.53 g/mol
Exact Mass501.19
IUPAC Name1-[(2,4-difluorophenyl)methyl]-1-[[3-(2-methoxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-3-naphthalen-1-ylurea
SMILESCOc1ccccc1C1=NOC(CN(Cc2ccc(F)cc2F)C(=O)Nc2cccc3ccccc23)C1
InChIInChI=1S/C29H25F2N3O3/c1-36-28-12-5-4-10-24(28)27-16-22(37-33-27)18-34(17-20-13-14-21(30)15-25(20)31)29(35)32-26-11-6-8-19-7-2-3-9-23(19)26/h2-15,22H,16-18H2,1H3,(H,32,35)
InChIKeyKWAWDHAZUZVKGX-UHFFFAOYSA-N
XLogP6.35
TPSA63.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500501.53
LogP ≤ 56.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[(2,4-difluorophenyl)methyl]-1-[[(5R)-3-(2-methoxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-3,3-dimethylurea
CID 7238525
1-[[(5R)-3-(2-fluorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-1-[(4-fluorophenyl)methyl]-3-naphthalen-1-ylurea
CID 93116064
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-fluorophenyl)methyl]-1-[[3-(2-methoxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-3-(3-methylphenyl)urea
CID 42790400
1-[(2,4-difluorophenyl)methyl]-3-(2-fluorophenyl)-1-[[3-(4-methylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]urea
CID 3285154
N-[(2,4-difluorophenyl)methyl]-N-[[(5R)-3-(2-fluorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]naphthalene-1-carboxamide
CID 93116044
1-[(2-chlorophenyl)methyl]-1-[[3-(3-fluorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-3-(2-methoxyphenyl)urea
CID 42816143
1-[[(5R)-3-(4-chlorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-1-[(2-fluorophenyl)methyl]-3-(2-methoxyphenyl)urea
CID 93308103
N-[(2,4-difluorophenyl)methyl]-N-[[3-(2-methoxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]quinoline-8-sulfonamide
CID 5085147
1-[[3-(3,4-dimethoxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-1-[(3-fluorophenyl)methyl]-3-(2-methoxyphenyl)urea
CID 42816112
1-[[(5R)-3-(3-fluorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-3-(2-methoxyphenyl)-1-[(3-methoxyphenyl)methyl]urea
CID 93307781
N-benzyl-N-[[3-(2-methoxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]naphthalene-1-carboxamide
CID 42789990

Frequently Asked Questions

What is the IUPAC name of 1-[(2,4-difluorophenyl)methyl]-1-[[3-(2-methoxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-3-naphthalen-1-ylurea?
The IUPAC name of 1-[(2,4-difluorophenyl)methyl]-1-[[3-(2-methoxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-3-naphthalen-1-ylurea (CID 42790410) is 1-[(2,4-difluorophenyl)methyl]-1-[[3-(2-methoxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-3-naphthalen-1-ylurea.
What is the SMILES notation for 1-[(2,4-difluorophenyl)methyl]-1-[[3-(2-methoxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-3-naphthalen-1-ylurea?
The canonical SMILES for 1-[(2,4-difluorophenyl)methyl]-1-[[3-(2-methoxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-3-naphthalen-1-ylurea is COc1ccccc1C1=NOC(CN(Cc2ccc(F)cc2F)C(=O)Nc2cccc3ccccc23)C1.
What is the InChIKey of 1-[(2,4-difluorophenyl)methyl]-1-[[3-(2-methoxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-3-naphthalen-1-ylurea?
The InChIKey is KWAWDHAZUZVKGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H25F2N3O3/c1-36-28-12-5-4-10-24(28)27-16-22(37-33-27)18-34(17-20-13-14-21(30)15-25(20)31)29(35)32-26-11-6-8-19-7-2-3-9-23(19)26/h2-15,22H,16-18H2,1H3,(H,32,35).
What are the key properties of 1-[(2,4-difluorophenyl)methyl]-1-[[3-(2-methoxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-3-naphthalen-1-ylurea?
1-[(2,4-difluorophenyl)methyl]-1-[[3-(2-methoxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-3-naphthalen-1-ylurea has a molecular weight of 501.53 g/mol, XLogP of 6.35, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2,4-difluorophenyl)methyl]-1-[[3-(2-methoxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-3-naphthalen-1-ylurea is sourced from PubChem (CID 42790410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).