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

C23H26F3N3O3 — CID 42816114

IUPAC1-[[3-(2-methoxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-3-propan-2-yl-1-[[4-(trifluoromethyl)phenyl]methyl]urea
SMILESCOc1ccccc1C1=NOC(CN(Cc2ccc(C(F)(F)F)cc2)C(=O)NC(C)C)C1
InChIInChI=1S/C23H26F3N3O3/c1-15(2)27-22(30)29(13-16-8-10-17(11-9-16)23(24,25)26)14-18-12-20(28-32-18)19-6-4-5-7-21(19)31-3/h4-11,15,18H,12-14H2,1-3H3,(H,27,30)
InChIKeyWQIQNCPSCXZCIS-UHFFFAOYSA-N
MW449.47 g/mol
LogP4.83
Rot. Bonds7

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

1-[[3-(2-methoxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-3-propan-2-yl-1-[[4-(trifluoromethyl)phenyl]methyl]urea (PubChem CID 42816114) has the molecular formula C23H26F3N3O3 and a molecular weight of 449.47 g/mol. Its IUPAC name is 1-[[3-(2-methoxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-3-propan-2-yl-1-[[4-(trifluoromethyl)phenyl]methyl]urea.

Molecular Properties

Compound Name1-[[3-(2-methoxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-3-propan-2-yl-1-[[4-(trifluoromethyl)phenyl]methyl]urea
PubChem CID42816114
Molecular FormulaC23H26F3N3O3
Molecular Weight449.47 g/mol
Exact Mass449.19
IUPAC Name1-[[3-(2-methoxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-3-propan-2-yl-1-[[4-(trifluoromethyl)phenyl]methyl]urea
SMILESCOc1ccccc1C1=NOC(CN(Cc2ccc(C(F)(F)F)cc2)C(=O)NC(C)C)C1
InChIInChI=1S/C23H26F3N3O3/c1-15(2)27-22(30)29(13-16-8-10-17(11-9-16)23(24,25)26)14-18-12-20(28-32-18)19-6-4-5-7-21(19)31-3/h4-11,15,18H,12-14H2,1-3H3,(H,27,30)
InChIKeyWQIQNCPSCXZCIS-UHFFFAOYSA-N
XLogP4.83
TPSA63.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.47
LogP ≤ 54.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-propan-2-yl-1-[(3-pyridin-2-yl-4,5-dihydro-1,2-oxazol-5-yl)methyl]-1-[[4-(trifluoromethyl)phenyl]methyl]urea
CID 42816129
1-benzyl-3-tert-butyl-1-[[3-(2-methoxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]urea
CID 42790373
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-[[(5R)-3-[4-(dimethylamino)phenyl]-4,5-dihydro-1,2-oxazol-5-yl]methyl]-3-(2-methoxyphenyl)-1-[[4-(trifluoromethyl)phenyl]methyl]urea
CID 93115844
N-[[3-(2-methoxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-N-[[3-(trifluoromethyl)phenyl]methyl]furan-2-carboxamide
CID 42815852
N-benzyl-4-fluoro-N-[[3-(2-methoxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]benzamide
CID 42789979
1-[[3-(3,4-dimethoxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-3-ethyl-1-[[4-(trifluoromethyl)phenyl]methyl]urea
CID 42790368
N-[[3-(2-chlorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-N-[[4-(trifluoromethyl)phenyl]methyl]cyclopentanecarboxamide
CID 42669714
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
N-[[(5S)-3-(3,4-dimethoxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-3-methyl-N-[[4-(trifluoromethyl)phenyl]methyl]butanamide
CID 93115713
3-tert-butyl-1-[[(5R)-3-(2-fluorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-1-[(4-fluorophenyl)methyl]urea
CID 7238596
1-[[3-(3,4-dichlorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-1-[(4-fluorophenyl)methyl]-3-propan-2-ylurea
CID 42669740

Frequently Asked Questions

What is the IUPAC name of 1-[[3-(2-methoxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-3-propan-2-yl-1-[[4-(trifluoromethyl)phenyl]methyl]urea?
The IUPAC name of 1-[[3-(2-methoxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-3-propan-2-yl-1-[[4-(trifluoromethyl)phenyl]methyl]urea (CID 42816114) is 1-[[3-(2-methoxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-3-propan-2-yl-1-[[4-(trifluoromethyl)phenyl]methyl]urea.
What is the SMILES notation for 1-[[3-(2-methoxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-3-propan-2-yl-1-[[4-(trifluoromethyl)phenyl]methyl]urea?
The canonical SMILES for 1-[[3-(2-methoxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-3-propan-2-yl-1-[[4-(trifluoromethyl)phenyl]methyl]urea is COc1ccccc1C1=NOC(CN(Cc2ccc(C(F)(F)F)cc2)C(=O)NC(C)C)C1.
What is the InChIKey of 1-[[3-(2-methoxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-3-propan-2-yl-1-[[4-(trifluoromethyl)phenyl]methyl]urea?
The InChIKey is WQIQNCPSCXZCIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26F3N3O3/c1-15(2)27-22(30)29(13-16-8-10-17(11-9-16)23(24,25)26)14-18-12-20(28-32-18)19-6-4-5-7-21(19)31-3/h4-11,15,18H,12-14H2,1-3H3,(H,27,30).
What are the key properties of 1-[[3-(2-methoxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-3-propan-2-yl-1-[[4-(trifluoromethyl)phenyl]methyl]urea?
1-[[3-(2-methoxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-3-propan-2-yl-1-[[4-(trifluoromethyl)phenyl]methyl]urea has a molecular weight of 449.47 g/mol, XLogP of 4.83, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[3-(2-methoxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-3-propan-2-yl-1-[[4-(trifluoromethyl)phenyl]methyl]urea is sourced from PubChem (CID 42816114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).