1-[[(5S)-3-(3,4-dichlorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-1-[(2,4-difluorophenyl)methyl]-3-ethylurea

C20H19Cl2F2N3O2 — CID 93308079

IUPAC1-[[(5S)-3-(3,4-dichlorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-1-[(2,4-difluorophenyl)methyl]-3-ethylurea
SMILESCCNC(=O)N(Cc1ccc(F)cc1F)C[C@@H]1CC(c2ccc(Cl)c(Cl)c2)=NO1
InChIInChI=1S/C20H19Cl2F2N3O2/c1-2-25-20(28)27(10-13-3-5-14(23)8-18(13)24)11-15-9-19(26-29-15)12-4-6-16(21)17(22)7-12/h3-8,15H,2,9-11H2,1H3,(H,25,28)/t15-/m0/s1
InChIKeyZDBYZYODCGHLQI-HNNXBMFYSA-N
MW442.29 g/mol
LogP5.00
Rot. Bonds6

About 1-[[(5S)-3-(3,4-dichlorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-1-[(2,4-difluorophenyl)methyl]-3-ethylurea

1-[[(5S)-3-(3,4-dichlorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-1-[(2,4-difluorophenyl)methyl]-3-ethylurea (PubChem CID 93308079) has the molecular formula C20H19Cl2F2N3O2 and a molecular weight of 442.29 g/mol. Its IUPAC name is 1-[[(5S)-3-(3,4-dichlorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-1-[(2,4-difluorophenyl)methyl]-3-ethylurea.

Molecular Properties

Compound Name1-[[(5S)-3-(3,4-dichlorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-1-[(2,4-difluorophenyl)methyl]-3-ethylurea
PubChem CID93308079
Molecular FormulaC20H19Cl2F2N3O2
Molecular Weight442.29 g/mol
Exact Mass441.08
IUPAC Name1-[[(5S)-3-(3,4-dichlorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-1-[(2,4-difluorophenyl)methyl]-3-ethylurea
SMILESCCNC(=O)N(Cc1ccc(F)cc1F)C[C@@H]1CC(c2ccc(Cl)c(Cl)c2)=NO1
InChIInChI=1S/C20H19Cl2F2N3O2/c1-2-25-20(28)27(10-13-3-5-14(23)8-18(13)24)11-15-9-19(26-29-15)12-4-6-16(21)17(22)7-12/h3-8,15H,2,9-11H2,1H3,(H,25,28)/t15-/m0/s1
InChIKeyZDBYZYODCGHLQI-HNNXBMFYSA-N
XLogP5.00
TPSA53.93 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.29
LogP ≤ 55.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[[3-(3,4-dichlorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-N-[(2,4-difluorophenyl)methyl]-2-fluorobenzamide
CID 42815801
1-[(2-chlorophenyl)methyl]-3-ethyl-1-[[3-(3-fluorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]urea
CID 42816142
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
N-[(2,4-difluorophenyl)methyl]-N-[[3-(4-methylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]cyclopropanecarboxamide
CID 46127422
N-[[3-(4-chlorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-N-[(2,4-difluorophenyl)methyl]-2-fluorobenzamide
CID 42669710
1-[[3-(3,4-dichlorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-1-[(4-fluorophenyl)methyl]-3-propan-2-ylurea
CID 42669740
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-[[3-(3,4-dichlorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-N-[(2-fluorophenyl)methyl]-3,3-dimethylbutanamide
CID 42669719
N-[(2,4-difluorophenyl)methyl]-N-[[3-[4-(dimethylamino)phenyl]-4,5-dihydro-1,2-oxazol-5-yl]methyl]cyclopentanecarboxamide
CID 42789867
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-(4-methoxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]cyclobutanecarboxamide
CID 42790194
3-ethyl-1-[[(5R)-3-(3-fluorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-1-[[3-(trifluoromethyl)phenyl]methyl]urea
CID 93307785

Frequently Asked Questions

What is the IUPAC name of 1-[[(5S)-3-(3,4-dichlorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-1-[(2,4-difluorophenyl)methyl]-3-ethylurea?
The IUPAC name of 1-[[(5S)-3-(3,4-dichlorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-1-[(2,4-difluorophenyl)methyl]-3-ethylurea (CID 93308079) is 1-[[(5S)-3-(3,4-dichlorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-1-[(2,4-difluorophenyl)methyl]-3-ethylurea.
What is the SMILES notation for 1-[[(5S)-3-(3,4-dichlorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-1-[(2,4-difluorophenyl)methyl]-3-ethylurea?
The canonical SMILES for 1-[[(5S)-3-(3,4-dichlorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-1-[(2,4-difluorophenyl)methyl]-3-ethylurea is CCNC(=O)N(Cc1ccc(F)cc1F)C[C@@H]1CC(c2ccc(Cl)c(Cl)c2)=NO1.
What is the InChIKey of 1-[[(5S)-3-(3,4-dichlorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-1-[(2,4-difluorophenyl)methyl]-3-ethylurea?
The InChIKey is ZDBYZYODCGHLQI-HNNXBMFYSA-N. The full InChI is InChI=1S/C20H19Cl2F2N3O2/c1-2-25-20(28)27(10-13-3-5-14(23)8-18(13)24)11-15-9-19(26-29-15)12-4-6-16(21)17(22)7-12/h3-8,15H,2,9-11H2,1H3,(H,25,28)/t15-/m0/s1.
What are the key properties of 1-[[(5S)-3-(3,4-dichlorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-1-[(2,4-difluorophenyl)methyl]-3-ethylurea?
1-[[(5S)-3-(3,4-dichlorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-1-[(2,4-difluorophenyl)methyl]-3-ethylurea has a molecular weight of 442.29 g/mol, XLogP of 5.00, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[(5S)-3-(3,4-dichlorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-1-[(2,4-difluorophenyl)methyl]-3-ethylurea is sourced from PubChem (CID 93308079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).