3-ethyl-1-[[(5S)-3-(4-methoxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-1-[[3-(trifluoromethyl)phenyl]methyl]urea

C22H24F3N3O3 — CID 93128516

IUPAC3-ethyl-1-[[(5S)-3-(4-methoxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-1-[[3-(trifluoromethyl)phenyl]methyl]urea
SMILESCCNC(=O)N(Cc1cccc(C(F)(F)F)c1)C[C@@H]1CC(c2ccc(OC)cc2)=NO1
InChIInChI=1S/C22H24F3N3O3/c1-3-26-21(29)28(13-15-5-4-6-17(11-15)22(23,24)25)14-19-12-20(27-31-19)16-7-9-18(30-2)10-8-16/h4-11,19H,3,12-14H2,1-2H3,(H,26,29)/t19-/m0/s1
InChIKeyPENIZNAZVOLGBH-IBGZPJMESA-N
MW435.45 g/mol
LogP4.44
Rot. Bonds7

About 3-ethyl-1-[[(5S)-3-(4-methoxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-1-[[3-(trifluoromethyl)phenyl]methyl]urea

3-ethyl-1-[[(5S)-3-(4-methoxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-1-[[3-(trifluoromethyl)phenyl]methyl]urea (PubChem CID 93128516) has the molecular formula C22H24F3N3O3 and a molecular weight of 435.45 g/mol. Its IUPAC name is 3-ethyl-1-[[(5S)-3-(4-methoxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-1-[[3-(trifluoromethyl)phenyl]methyl]urea.

Molecular Properties

Compound Name3-ethyl-1-[[(5S)-3-(4-methoxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-1-[[3-(trifluoromethyl)phenyl]methyl]urea
PubChem CID93128516
Molecular FormulaC22H24F3N3O3
Molecular Weight435.45 g/mol
Exact Mass435.18
IUPAC Name3-ethyl-1-[[(5S)-3-(4-methoxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-1-[[3-(trifluoromethyl)phenyl]methyl]urea
SMILESCCNC(=O)N(Cc1cccc(C(F)(F)F)c1)C[C@@H]1CC(c2ccc(OC)cc2)=NO1
InChIInChI=1S/C22H24F3N3O3/c1-3-26-21(29)28(13-15-5-4-6-17(11-15)22(23,24)25)14-19-12-20(27-31-19)16-7-9-18(30-2)10-8-16/h4-11,19H,3,12-14H2,1-2H3,(H,26,29)/t19-/m0/s1
InChIKeyPENIZNAZVOLGBH-IBGZPJMESA-N
XLogP4.44
TPSA63.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.45
LogP ≤ 54.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-ethyl-1-[[(5R)-3-(3-fluorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-1-[[3-(trifluoromethyl)phenyl]methyl]urea
CID 93307785
1-[[3-(3,4-dimethoxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-3-ethyl-1-[[4-(trifluoromethyl)phenyl]methyl]urea
CID 42790368
1-[[(5S)-3-(3,4-dimethoxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-3-propan-2-yl-1-[[3-(trifluoromethyl)phenyl]methyl]urea
CID 93308139
1-[[3-(4-chlorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-3-(2-methoxyphenyl)-1-[[3-(trifluoromethyl)phenyl]methyl]urea
CID 42816077
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-[[3-(3,4-dimethoxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-N-[[3-(trifluoromethyl)phenyl]methyl]furan-2-carboxamide
CID 46137814
3-fluoro-N-[[(5S)-3-phenyl-4,5-dihydro-1,2-oxazol-5-yl]methyl]-N-[[3-(trifluoromethyl)phenyl]methyl]benzamide
CID 93128506
3-methyl-N-[[(5S)-3-(4-methylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-N-[[3-(trifluoromethyl)phenyl]methyl]butanamide
CID 93307185
1-[[(5S)-3-(3-fluorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-3-propan-2-yl-1-[[3-(trifluoromethyl)phenyl]methyl]urea
CID 93308160
4-fluoro-N-[[(5S)-3-(4-methoxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-N-[(3-methoxyphenyl)methyl]benzamide
CID 93115807
3-tert-butyl-1-[(3-methoxyphenyl)methyl]-1-[[3-(4-methylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]urea
CID 42790364
N-[[(5S)-3-[4-(dimethylamino)phenyl]-4,5-dihydro-1,2-oxazol-5-yl]methyl]-N-[[3-(trifluoromethyl)phenyl]methyl]cyclopropanecarboxamide
CID 93307007

Frequently Asked Questions

What is the IUPAC name of 3-ethyl-1-[[(5S)-3-(4-methoxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-1-[[3-(trifluoromethyl)phenyl]methyl]urea?
The IUPAC name of 3-ethyl-1-[[(5S)-3-(4-methoxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-1-[[3-(trifluoromethyl)phenyl]methyl]urea (CID 93128516) is 3-ethyl-1-[[(5S)-3-(4-methoxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-1-[[3-(trifluoromethyl)phenyl]methyl]urea.
What is the SMILES notation for 3-ethyl-1-[[(5S)-3-(4-methoxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-1-[[3-(trifluoromethyl)phenyl]methyl]urea?
The canonical SMILES for 3-ethyl-1-[[(5S)-3-(4-methoxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-1-[[3-(trifluoromethyl)phenyl]methyl]urea is CCNC(=O)N(Cc1cccc(C(F)(F)F)c1)C[C@@H]1CC(c2ccc(OC)cc2)=NO1.
What is the InChIKey of 3-ethyl-1-[[(5S)-3-(4-methoxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-1-[[3-(trifluoromethyl)phenyl]methyl]urea?
The InChIKey is PENIZNAZVOLGBH-IBGZPJMESA-N. The full InChI is InChI=1S/C22H24F3N3O3/c1-3-26-21(29)28(13-15-5-4-6-17(11-15)22(23,24)25)14-19-12-20(27-31-19)16-7-9-18(30-2)10-8-16/h4-11,19H,3,12-14H2,1-2H3,(H,26,29)/t19-/m0/s1.
What are the key properties of 3-ethyl-1-[[(5S)-3-(4-methoxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-1-[[3-(trifluoromethyl)phenyl]methyl]urea?
3-ethyl-1-[[(5S)-3-(4-methoxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-1-[[3-(trifluoromethyl)phenyl]methyl]urea has a molecular weight of 435.45 g/mol, XLogP of 4.44, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-1-[[(5S)-3-(4-methoxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-1-[[3-(trifluoromethyl)phenyl]methyl]urea is sourced from PubChem (CID 93128516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).