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

C25H21Cl2FN2O3 — CID 97473530

IUPACN-[[(5R)-3-(3,4-dichlorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-3-fluoro-N-[(3-methoxyphenyl)methyl]benzamide
SMILESCOc1cccc(CN(C[C@H]2CC(c3ccc(Cl)c(Cl)c3)=NO2)C(=O)c2cccc(F)c2)c1
InChIInChI=1S/C25H21Cl2FN2O3/c1-32-20-7-2-4-16(10-20)14-30(25(31)18-5-3-6-19(28)11-18)15-21-13-24(29-33-21)17-8-9-22(26)23(27)12-17/h2-12,21H,13-15H2,1H3/t21-/m1/s1
InChIKeyUHTIVSIJMCUDLH-OAQYLSRUSA-N
MW487.36 g/mol
LogP5.98
Rot. Bonds7

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

N-[[(5R)-3-(3,4-dichlorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-3-fluoro-N-[(3-methoxyphenyl)methyl]benzamide (PubChem CID 97473530) has the molecular formula C25H21Cl2FN2O3 and a molecular weight of 487.36 g/mol. Its IUPAC name is N-[[(5R)-3-(3,4-dichlorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-3-fluoro-N-[(3-methoxyphenyl)methyl]benzamide.

Molecular Properties

Compound NameN-[[(5R)-3-(3,4-dichlorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-3-fluoro-N-[(3-methoxyphenyl)methyl]benzamide
PubChem CID97473530
Molecular FormulaC25H21Cl2FN2O3
Molecular Weight487.36 g/mol
Exact Mass486.09
IUPAC NameN-[[(5R)-3-(3,4-dichlorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-3-fluoro-N-[(3-methoxyphenyl)methyl]benzamide
SMILESCOc1cccc(CN(C[C@H]2CC(c3ccc(Cl)c(Cl)c3)=NO2)C(=O)c2cccc(F)c2)c1
InChIInChI=1S/C25H21Cl2FN2O3/c1-32-20-7-2-4-16(10-20)14-30(25(31)18-5-3-6-19(28)11-18)15-21-13-24(29-33-21)17-8-9-22(26)23(27)12-17/h2-12,21H,13-15H2,1H3/t21-/m1/s1
InChIKeyUHTIVSIJMCUDLH-OAQYLSRUSA-N
XLogP5.98
TPSA51.13 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500487.36
LogP ≤ 55.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

N-[[(5S)-3-(3,4-dimethoxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-3-fluoro-N-[(3-fluorophenyl)methyl]benzamide
CID 93307709
4-fluoro-N-[[(5S)-3-(4-methoxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-N-[(3-methoxyphenyl)methyl]benzamide
CID 93115807
N-[[3-(3-fluorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-2-methoxy-N-[(3-methoxyphenyl)methyl]acetamide
CID 42815952
N-[(3-chlorophenyl)methyl]-3-fluoro-N-[(3-pyridin-3-yl-4,5-dihydro-1,2-oxazol-5-yl)methyl]benzamide
CID 42815978
N-[[3-(4-chlorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-N-[(3-methoxyphenyl)methyl]propanamide
CID 42815695
N-[(3-chlorophenyl)methyl]-N-[[(5S)-3-(3,4-dichlorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-2-fluorobenzamide
CID 93307595
3-fluoro-N-[[(5S)-3-phenyl-4,5-dihydro-1,2-oxazol-5-yl]methyl]-N-[[3-(trifluoromethyl)phenyl]methyl]benzamide
CID 93128506
1-[[(5R)-3-(3-fluorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-3-(2-methoxyphenyl)-1-[(3-methoxyphenyl)methyl]urea
CID 93307781
N-[(3-methoxyphenyl)methyl]-2-methyl-N-[[3-(4-methylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]propanamide
CID 42789938
N-benzyl-N-[[3-(3,4-dichlorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-2-methoxyacetamide
CID 42815768
N-[[(5S)-3-(3,4-dichlorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-2-methoxy-N-[[3-(trifluoromethyl)phenyl]methyl]acetamide
CID 93307611
N-[[3-(4-chlorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-N-[(3-fluorophenyl)methyl]-2-methylpropanamide
CID 46137717

Frequently Asked Questions

What is the IUPAC name of N-[[(5R)-3-(3,4-dichlorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-3-fluoro-N-[(3-methoxyphenyl)methyl]benzamide?
The IUPAC name of N-[[(5R)-3-(3,4-dichlorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-3-fluoro-N-[(3-methoxyphenyl)methyl]benzamide (CID 97473530) is N-[[(5R)-3-(3,4-dichlorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-3-fluoro-N-[(3-methoxyphenyl)methyl]benzamide.
What is the SMILES notation for N-[[(5R)-3-(3,4-dichlorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-3-fluoro-N-[(3-methoxyphenyl)methyl]benzamide?
The canonical SMILES for N-[[(5R)-3-(3,4-dichlorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-3-fluoro-N-[(3-methoxyphenyl)methyl]benzamide is COc1cccc(CN(C[C@H]2CC(c3ccc(Cl)c(Cl)c3)=NO2)C(=O)c2cccc(F)c2)c1.
What is the InChIKey of N-[[(5R)-3-(3,4-dichlorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-3-fluoro-N-[(3-methoxyphenyl)methyl]benzamide?
The InChIKey is UHTIVSIJMCUDLH-OAQYLSRUSA-N. The full InChI is InChI=1S/C25H21Cl2FN2O3/c1-32-20-7-2-4-16(10-20)14-30(25(31)18-5-3-6-19(28)11-18)15-21-13-24(29-33-21)17-8-9-22(26)23(27)12-17/h2-12,21H,13-15H2,1H3/t21-/m1/s1.
What are the key properties of N-[[(5R)-3-(3,4-dichlorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-3-fluoro-N-[(3-methoxyphenyl)methyl]benzamide?
N-[[(5R)-3-(3,4-dichlorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-3-fluoro-N-[(3-methoxyphenyl)methyl]benzamide has a molecular weight of 487.36 g/mol, XLogP of 5.98, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(5R)-3-(3,4-dichlorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-3-fluoro-N-[(3-methoxyphenyl)methyl]benzamide is sourced from PubChem (CID 97473530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).