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

C20H21ClFN3O2 — CID 42816142

IUPAC1-[(2-chlorophenyl)methyl]-3-ethyl-1-[[3-(3-fluorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]urea
SMILESCCNC(=O)N(Cc1ccccc1Cl)CC1CC(c2cccc(F)c2)=NO1
InChIInChI=1S/C20H21ClFN3O2/c1-2-23-20(26)25(12-15-6-3-4-9-18(15)21)13-17-11-19(24-27-17)14-7-5-8-16(22)10-14/h3-10,17H,2,11-13H2,1H3,(H,23,26)
InChIKeyDRFWGFMXOOZXSU-UHFFFAOYSA-N
MW389.86 g/mol
LogP4.20
Rot. Bonds6

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

1-[(2-chlorophenyl)methyl]-3-ethyl-1-[[3-(3-fluorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]urea (PubChem CID 42816142) has the molecular formula C20H21ClFN3O2 and a molecular weight of 389.86 g/mol. Its IUPAC name is 1-[(2-chlorophenyl)methyl]-3-ethyl-1-[[3-(3-fluorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]urea.

Molecular Properties

Compound Name1-[(2-chlorophenyl)methyl]-3-ethyl-1-[[3-(3-fluorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]urea
PubChem CID42816142
Molecular FormulaC20H21ClFN3O2
Molecular Weight389.86 g/mol
Exact Mass389.13
IUPAC Name1-[(2-chlorophenyl)methyl]-3-ethyl-1-[[3-(3-fluorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]urea
SMILESCCNC(=O)N(Cc1ccccc1Cl)CC1CC(c2cccc(F)c2)=NO1
InChIInChI=1S/C20H21ClFN3O2/c1-2-23-20(26)25(12-15-6-3-4-9-18(15)21)13-17-11-19(24-27-17)14-7-5-8-16(22)10-14/h3-10,17H,2,11-13H2,1H3,(H,23,26)
InChIKeyDRFWGFMXOOZXSU-UHFFFAOYSA-N
XLogP4.20
TPSA53.93 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.86
LogP ≤ 54.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[(2-chlorophenyl)methyl]-1-[[3-(3-fluorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-3-(2-methoxyphenyl)urea
CID 42816143
1-[[(5S)-3-(3,4-dichlorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-1-[(2,4-difluorophenyl)methyl]-3-ethylurea
CID 93308079
3-ethyl-1-[[(5R)-3-(3-fluorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-1-[[3-(trifluoromethyl)phenyl]methyl]urea
CID 93307785
N-[(2-chlorophenyl)methyl]-2-fluoro-N-[[(5R)-3-(4-fluorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]benzamide
CID 93307379
N-[[3-(3-fluorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-N-propylcyclopropanecarboxamide
CID 42815958
N-benzyl-N-[[3-(3-fluorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]cyclobutanecarboxamide
CID 46137877
N-ethyl-N-[[3-(3-fluorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-2-methoxyacetamide
CID 24712066
N-ethyl-N-[[3-(3-fluorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-3,3-dimethylbutanamide
CID 42815934
N-[[(5S)-3-(2-chlorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-N-[(2,4-difluorophenyl)methyl]-3-fluorobenzamide
CID 93307689
N-benzyl-N-[[3-(3-fluorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]furan-2-carboxamide
CID 42815922
3-tert-butyl-1-[[(5S)-3-(3-fluorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-1-[[3-(trifluoromethyl)phenyl]methyl]urea
CID 93308158
N-[[(5S)-3-(2-chlorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-N-[(2-chlorophenyl)methyl]-2-fluorobenzamide
CID 93307860

Frequently Asked Questions

What is the IUPAC name of 1-[(2-chlorophenyl)methyl]-3-ethyl-1-[[3-(3-fluorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]urea?
The IUPAC name of 1-[(2-chlorophenyl)methyl]-3-ethyl-1-[[3-(3-fluorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]urea (CID 42816142) is 1-[(2-chlorophenyl)methyl]-3-ethyl-1-[[3-(3-fluorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]urea.
What is the SMILES notation for 1-[(2-chlorophenyl)methyl]-3-ethyl-1-[[3-(3-fluorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]urea?
The canonical SMILES for 1-[(2-chlorophenyl)methyl]-3-ethyl-1-[[3-(3-fluorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]urea is CCNC(=O)N(Cc1ccccc1Cl)CC1CC(c2cccc(F)c2)=NO1.
What is the InChIKey of 1-[(2-chlorophenyl)methyl]-3-ethyl-1-[[3-(3-fluorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]urea?
The InChIKey is DRFWGFMXOOZXSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21ClFN3O2/c1-2-23-20(26)25(12-15-6-3-4-9-18(15)21)13-17-11-19(24-27-17)14-7-5-8-16(22)10-14/h3-10,17H,2,11-13H2,1H3,(H,23,26).
What are the key properties of 1-[(2-chlorophenyl)methyl]-3-ethyl-1-[[3-(3-fluorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]urea?
1-[(2-chlorophenyl)methyl]-3-ethyl-1-[[3-(3-fluorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]urea has a molecular weight of 389.86 g/mol, XLogP of 4.20, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-chlorophenyl)methyl]-3-ethyl-1-[[3-(3-fluorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]urea is sourced from PubChem (CID 42816142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).