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

C26H24F2N2O4 — CID 93307709

IUPACN-[[(5S)-3-(3,4-dimethoxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-3-fluoro-N-[(3-fluorophenyl)methyl]benzamide
SMILESCOc1ccc(C2=NO[C@H](CN(Cc3cccc(F)c3)C(=O)c3cccc(F)c3)C2)cc1OC
InChIInChI=1S/C26H24F2N2O4/c1-32-24-10-9-18(13-25(24)33-2)23-14-22(34-29-23)16-30(15-17-5-3-7-20(27)11-17)26(31)19-6-4-8-21(28)12-19/h3-13,22H,14-16H2,1-2H3/t22-/m0/s1
InChIKeyYNVVSIJEXXPMMT-QFIPXVFZSA-N
MW466.48 g/mol
LogP4.82
Rot. Bonds8

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

N-[[(5S)-3-(3,4-dimethoxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-3-fluoro-N-[(3-fluorophenyl)methyl]benzamide (PubChem CID 93307709) has the molecular formula C26H24F2N2O4 and a molecular weight of 466.48 g/mol. Its IUPAC name is N-[[(5S)-3-(3,4-dimethoxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-3-fluoro-N-[(3-fluorophenyl)methyl]benzamide.

Molecular Properties

Compound NameN-[[(5S)-3-(3,4-dimethoxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-3-fluoro-N-[(3-fluorophenyl)methyl]benzamide
PubChem CID93307709
Molecular FormulaC26H24F2N2O4
Molecular Weight466.48 g/mol
Exact Mass466.17
IUPAC NameN-[[(5S)-3-(3,4-dimethoxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-3-fluoro-N-[(3-fluorophenyl)methyl]benzamide
SMILESCOc1ccc(C2=NO[C@H](CN(Cc3cccc(F)c3)C(=O)c3cccc(F)c3)C2)cc1OC
InChIInChI=1S/C26H24F2N2O4/c1-32-24-10-9-18(13-25(24)33-2)23-14-22(34-29-23)16-30(15-17-5-3-7-20(27)11-17)26(31)19-6-4-8-21(28)12-19/h3-13,22H,14-16H2,1-2H3/t22-/m0/s1
InChIKeyYNVVSIJEXXPMMT-QFIPXVFZSA-N
XLogP4.82
TPSA60.36 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.48
LogP ≤ 54.82
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
1-[[3-(3,4-dimethoxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-1-[(3-fluorophenyl)methyl]-3-(2-methoxyphenyl)urea
CID 42816112
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
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-chlorophenyl)methyl]-3-fluoro-N-[(3-pyridin-3-yl-4,5-dihydro-1,2-oxazol-5-yl)methyl]benzamide
CID 42815978
2-fluoro-N-[[(5S)-3-(4-fluorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-N-[(3-fluorophenyl)methyl]benzamide
CID 93307617
3-fluoro-N-[[3-(4-methylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-N-prop-2-enylbenzamide
CID 42789889
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
N-[[3-(3-fluorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-2-methoxy-N-[(3-methoxyphenyl)methyl]acetamide
CID 42815952
N-[[3-(3,4-dimethoxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-N-methylfuran-2-carboxamide
CID 42790128
N-benzyl-4-fluoro-N-[[3-(2-methoxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]benzamide
CID 42789979

Frequently Asked Questions

What is the IUPAC name of N-[[(5S)-3-(3,4-dimethoxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-3-fluoro-N-[(3-fluorophenyl)methyl]benzamide?
The IUPAC name of N-[[(5S)-3-(3,4-dimethoxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-3-fluoro-N-[(3-fluorophenyl)methyl]benzamide (CID 93307709) is N-[[(5S)-3-(3,4-dimethoxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-3-fluoro-N-[(3-fluorophenyl)methyl]benzamide.
What is the SMILES notation for N-[[(5S)-3-(3,4-dimethoxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-3-fluoro-N-[(3-fluorophenyl)methyl]benzamide?
The canonical SMILES for N-[[(5S)-3-(3,4-dimethoxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-3-fluoro-N-[(3-fluorophenyl)methyl]benzamide is COc1ccc(C2=NO[C@H](CN(Cc3cccc(F)c3)C(=O)c3cccc(F)c3)C2)cc1OC.
What is the InChIKey of N-[[(5S)-3-(3,4-dimethoxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-3-fluoro-N-[(3-fluorophenyl)methyl]benzamide?
The InChIKey is YNVVSIJEXXPMMT-QFIPXVFZSA-N. The full InChI is InChI=1S/C26H24F2N2O4/c1-32-24-10-9-18(13-25(24)33-2)23-14-22(34-29-23)16-30(15-17-5-3-7-20(27)11-17)26(31)19-6-4-8-21(28)12-19/h3-13,22H,14-16H2,1-2H3/t22-/m0/s1.
What are the key properties of N-[[(5S)-3-(3,4-dimethoxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-3-fluoro-N-[(3-fluorophenyl)methyl]benzamide?
N-[[(5S)-3-(3,4-dimethoxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-3-fluoro-N-[(3-fluorophenyl)methyl]benzamide has a molecular weight of 466.48 g/mol, XLogP of 4.82, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(5S)-3-(3,4-dimethoxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-3-fluoro-N-[(3-fluorophenyl)methyl]benzamide is sourced from PubChem (CID 93307709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).