4-fluoro-N-[[(5S)-3-(4-methoxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-N-[(3-methoxyphenyl)methyl]benzamide

C26H25FN2O4 — CID 93115807

IUPAC4-fluoro-N-[[(5S)-3-(4-methoxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-N-[(3-methoxyphenyl)methyl]benzamide
SMILESCOc1ccc(C2=NO[C@H](CN(Cc3cccc(OC)c3)C(=O)c3ccc(F)cc3)C2)cc1
InChIInChI=1S/C26H25FN2O4/c1-31-22-12-8-19(9-13-22)25-15-24(33-28-25)17-29(16-18-4-3-5-23(14-18)32-2)26(30)20-6-10-21(27)11-7-20/h3-14,24H,15-17H2,1-2H3/t24-/m0/s1
InChIKeyMIGYSYTUPYWFHB-DEOSSOPVSA-N
MW448.49 g/mol
LogP4.68
Rot. Bonds8

About 4-fluoro-N-[[(5S)-3-(4-methoxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-N-[(3-methoxyphenyl)methyl]benzamide

4-fluoro-N-[[(5S)-3-(4-methoxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-N-[(3-methoxyphenyl)methyl]benzamide (PubChem CID 93115807) has the molecular formula C26H25FN2O4 and a molecular weight of 448.49 g/mol. Its IUPAC name is 4-fluoro-N-[[(5S)-3-(4-methoxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-N-[(3-methoxyphenyl)methyl]benzamide.

Molecular Properties

Compound Name4-fluoro-N-[[(5S)-3-(4-methoxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-N-[(3-methoxyphenyl)methyl]benzamide
PubChem CID93115807
Molecular FormulaC26H25FN2O4
Molecular Weight448.49 g/mol
Exact Mass448.18
IUPAC Name4-fluoro-N-[[(5S)-3-(4-methoxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-N-[(3-methoxyphenyl)methyl]benzamide
SMILESCOc1ccc(C2=NO[C@H](CN(Cc3cccc(OC)c3)C(=O)c3ccc(F)cc3)C2)cc1
InChIInChI=1S/C26H25FN2O4/c1-31-22-12-8-19(9-13-22)25-15-24(33-28-25)17-29(16-18-4-3-5-23(14-18)32-2)26(30)20-6-10-21(27)11-7-20/h3-14,24H,15-17H2,1-2H3/t24-/m0/s1
InChIKeyMIGYSYTUPYWFHB-DEOSSOPVSA-N
XLogP4.68
TPSA60.36 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.49
LogP ≤ 54.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

N-[[(5R)-3-(3,4-dichlorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-3-fluoro-N-[(3-methoxyphenyl)methyl]benzamide
CID 97473530
2-fluoro-N-[(4-fluorophenyl)methyl]-N-[[(5S)-3-(4-methoxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]benzamide
CID 93128456
N-benzyl-N-[[3-[4-(dimethylamino)phenyl]-4,5-dihydro-1,2-oxazol-5-yl]methyl]-4-methoxybenzamide
CID 4176910
N-[(3-methoxyphenyl)methyl]-2-methyl-N-[[3-(4-methylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]propanamide
CID 42789938
N-[[3-(3-fluorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-2-methoxy-N-[(3-methoxyphenyl)methyl]acetamide
CID 42815952
N-[[3-(4-chlorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-N-[(3-methoxyphenyl)methyl]propanamide
CID 42815695
N-[[(5S)-3-(3,4-dimethoxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-3-fluoro-N-[(3-fluorophenyl)methyl]benzamide
CID 93307709
3-tert-butyl-1-[(3-methoxyphenyl)methyl]-1-[[3-(4-methylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]urea
CID 42790364
(2S)-1-[[(5S)-3-(4-fluorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl-[(3-methoxyphenyl)methyl]amino]-3-phenylpropan-2-ol
CID 99728815
2-fluoro-N-[[(5S)-3-(4-fluorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-N-[(3-fluorophenyl)methyl]benzamide
CID 93307617
N-benzyl-4-fluoro-N-[[3-(2-methoxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]benzamide
CID 42789979
3-tert-butyl-1-[(3-methoxyphenyl)methyl]-1-[(3-phenyl-4,5-dihydro-1,2-oxazol-5-yl)methyl]urea
CID 42790497

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-N-[[(5S)-3-(4-methoxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-N-[(3-methoxyphenyl)methyl]benzamide?
The IUPAC name of 4-fluoro-N-[[(5S)-3-(4-methoxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-N-[(3-methoxyphenyl)methyl]benzamide (CID 93115807) is 4-fluoro-N-[[(5S)-3-(4-methoxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-N-[(3-methoxyphenyl)methyl]benzamide.
What is the SMILES notation for 4-fluoro-N-[[(5S)-3-(4-methoxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-N-[(3-methoxyphenyl)methyl]benzamide?
The canonical SMILES for 4-fluoro-N-[[(5S)-3-(4-methoxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-N-[(3-methoxyphenyl)methyl]benzamide is COc1ccc(C2=NO[C@H](CN(Cc3cccc(OC)c3)C(=O)c3ccc(F)cc3)C2)cc1.
What is the InChIKey of 4-fluoro-N-[[(5S)-3-(4-methoxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-N-[(3-methoxyphenyl)methyl]benzamide?
The InChIKey is MIGYSYTUPYWFHB-DEOSSOPVSA-N. The full InChI is InChI=1S/C26H25FN2O4/c1-31-22-12-8-19(9-13-22)25-15-24(33-28-25)17-29(16-18-4-3-5-23(14-18)32-2)26(30)20-6-10-21(27)11-7-20/h3-14,24H,15-17H2,1-2H3/t24-/m0/s1.
What are the key properties of 4-fluoro-N-[[(5S)-3-(4-methoxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-N-[(3-methoxyphenyl)methyl]benzamide?
4-fluoro-N-[[(5S)-3-(4-methoxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-N-[(3-methoxyphenyl)methyl]benzamide has a molecular weight of 448.49 g/mol, XLogP of 4.68, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-N-[[(5S)-3-(4-methoxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-N-[(3-methoxyphenyl)methyl]benzamide is sourced from PubChem (CID 93115807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).