1-[(2,4-difluorophenyl)methyl]-3-(2-fluorophenyl)-1-[[3-(4-methylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]urea

C25H22F3N3O2 — CID 3285154

IUPAC1-[(2,4-difluorophenyl)methyl]-3-(2-fluorophenyl)-1-[[3-(4-methylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]urea
SMILESCc1ccc(C2=NOC(CN(Cc3ccc(F)cc3F)C(=O)Nc3ccccc3F)C2)cc1
InChIInChI=1S/C25H22F3N3O2/c1-16-6-8-17(9-7-16)24-13-20(33-30-24)15-31(14-18-10-11-19(26)12-22(18)28)25(32)29-23-5-3-2-4-21(23)27/h2-12,20H,13-15H2,1H3,(H,29,32)
InChIKeyTUJVCEDAPFSTFS-UHFFFAOYSA-N
MW453.46 g/mol
LogP5.64
Rot. Bonds6

About 1-[(2,4-difluorophenyl)methyl]-3-(2-fluorophenyl)-1-[[3-(4-methylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]urea

1-[(2,4-difluorophenyl)methyl]-3-(2-fluorophenyl)-1-[[3-(4-methylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]urea (PubChem CID 3285154) has the molecular formula C25H22F3N3O2 and a molecular weight of 453.46 g/mol. Its IUPAC name is 1-[(2,4-difluorophenyl)methyl]-3-(2-fluorophenyl)-1-[[3-(4-methylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]urea.

Molecular Properties

Compound Name1-[(2,4-difluorophenyl)methyl]-3-(2-fluorophenyl)-1-[[3-(4-methylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]urea
PubChem CID3285154
Molecular FormulaC25H22F3N3O2
Molecular Weight453.46 g/mol
Exact Mass453.17
IUPAC Name1-[(2,4-difluorophenyl)methyl]-3-(2-fluorophenyl)-1-[[3-(4-methylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]urea
SMILESCc1ccc(C2=NOC(CN(Cc3ccc(F)cc3F)C(=O)Nc3ccccc3F)C2)cc1
InChIInChI=1S/C25H22F3N3O2/c1-16-6-8-17(9-7-16)24-13-20(33-30-24)15-31(14-18-10-11-19(26)12-22(18)28)25(32)29-23-5-3-2-4-21(23)27/h2-12,20H,13-15H2,1H3,(H,29,32)
InChIKeyTUJVCEDAPFSTFS-UHFFFAOYSA-N
XLogP5.64
TPSA53.93 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500453.46
LogP ≤ 55.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-tert-butyl-1-[(2,4-difluorophenyl)methyl]-1-[[(5S)-3-(4-methylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]urea
CID 7415390
1-ethyl-3-(2-fluorophenyl)-1-[[3-(4-methylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]urea
CID 5201445
N-[(2,4-difluorophenyl)methyl]-N-[[3-(4-methylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]cyclopropanecarboxamide
CID 46127422
1-[[(5R)-3-(4-chlorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-1-[(2-fluorophenyl)methyl]-3-(2-methoxyphenyl)urea
CID 93308103
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-[[3-(4-chlorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-N-[(2,4-difluorophenyl)methyl]-2-fluorobenzamide
CID 42669710
N-[(2-fluorophenyl)methyl]-2-methyl-N-[[3-(4-methylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]propanamide
CID 42789915
N-[[3-(4-fluorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-N-[(2-fluorophenyl)methyl]-2-methylpropanamide
CID 42815821
1-[[(5S)-3-(3,4-dichlorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-1-[(2,4-difluorophenyl)methyl]-3-ethylurea
CID 93308079
1-[[3-(1,3-benzodioxol-5-yl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-3-(2-fluorophenyl)-1-methylurea
CID 42790444
N-[[3-(3,4-dichlorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-N-[(2,4-difluorophenyl)methyl]-2-fluorobenzamide
CID 42815801
N-[(2-fluorophenyl)methyl]-N-[[(5R)-3-(4-methylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]cyclopentanecarboxamide
CID 93064418

Frequently Asked Questions

What is the IUPAC name of 1-[(2,4-difluorophenyl)methyl]-3-(2-fluorophenyl)-1-[[3-(4-methylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]urea?
The IUPAC name of 1-[(2,4-difluorophenyl)methyl]-3-(2-fluorophenyl)-1-[[3-(4-methylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]urea (CID 3285154) is 1-[(2,4-difluorophenyl)methyl]-3-(2-fluorophenyl)-1-[[3-(4-methylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]urea.
What is the SMILES notation for 1-[(2,4-difluorophenyl)methyl]-3-(2-fluorophenyl)-1-[[3-(4-methylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]urea?
The canonical SMILES for 1-[(2,4-difluorophenyl)methyl]-3-(2-fluorophenyl)-1-[[3-(4-methylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]urea is Cc1ccc(C2=NOC(CN(Cc3ccc(F)cc3F)C(=O)Nc3ccccc3F)C2)cc1.
What is the InChIKey of 1-[(2,4-difluorophenyl)methyl]-3-(2-fluorophenyl)-1-[[3-(4-methylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]urea?
The InChIKey is TUJVCEDAPFSTFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22F3N3O2/c1-16-6-8-17(9-7-16)24-13-20(33-30-24)15-31(14-18-10-11-19(26)12-22(18)28)25(32)29-23-5-3-2-4-21(23)27/h2-12,20H,13-15H2,1H3,(H,29,32).
What are the key properties of 1-[(2,4-difluorophenyl)methyl]-3-(2-fluorophenyl)-1-[[3-(4-methylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]urea?
1-[(2,4-difluorophenyl)methyl]-3-(2-fluorophenyl)-1-[[3-(4-methylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]urea has a molecular weight of 453.46 g/mol, XLogP of 5.64, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2,4-difluorophenyl)methyl]-3-(2-fluorophenyl)-1-[[3-(4-methylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]urea is sourced from PubChem (CID 3285154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).