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

C25H22F2N2O3 — CID 93128456

IUPAC2-fluoro-N-[(4-fluorophenyl)methyl]-N-[[(5S)-3-(4-methoxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]benzamide
SMILESCOc1ccc(C2=NO[C@H](CN(Cc3ccc(F)cc3)C(=O)c3ccccc3F)C2)cc1
InChIInChI=1S/C25H22F2N2O3/c1-31-20-12-8-18(9-13-20)24-14-21(32-28-24)16-29(15-17-6-10-19(26)11-7-17)25(30)22-4-2-3-5-23(22)27/h2-13,21H,14-16H2,1H3/t21-/m0/s1
InChIKeyZHVCYPNCXJBDQU-NRFANRHFSA-N
MW436.46 g/mol
LogP4.81
Rot. Bonds7

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

2-fluoro-N-[(4-fluorophenyl)methyl]-N-[[(5S)-3-(4-methoxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]benzamide (PubChem CID 93128456) has the molecular formula C25H22F2N2O3 and a molecular weight of 436.46 g/mol. Its IUPAC name is 2-fluoro-N-[(4-fluorophenyl)methyl]-N-[[(5S)-3-(4-methoxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]benzamide.

Molecular Properties

Compound Name2-fluoro-N-[(4-fluorophenyl)methyl]-N-[[(5S)-3-(4-methoxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]benzamide
PubChem CID93128456
Molecular FormulaC25H22F2N2O3
Molecular Weight436.46 g/mol
Exact Mass436.16
IUPAC Name2-fluoro-N-[(4-fluorophenyl)methyl]-N-[[(5S)-3-(4-methoxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]benzamide
SMILESCOc1ccc(C2=NO[C@H](CN(Cc3ccc(F)cc3)C(=O)c3ccccc3F)C2)cc1
InChIInChI=1S/C25H22F2N2O3/c1-31-20-12-8-18(9-13-20)24-14-21(32-28-24)16-29(15-17-6-10-19(26)11-7-17)25(30)22-4-2-3-5-23(22)27/h2-13,21H,14-16H2,1H3/t21-/m0/s1
InChIKeyZHVCYPNCXJBDQU-NRFANRHFSA-N
XLogP4.81
TPSA51.13 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.46
LogP ≤ 54.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-fluoro-N-[[(5S)-3-(4-fluorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-N-[(3-fluorophenyl)methyl]benzamide
CID 93307617
2-fluoro-N-[[3-(4-methoxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-N-methylbenzamide
CID 42790305
4-fluoro-N-[[(5S)-3-(4-methoxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-N-[(3-methoxyphenyl)methyl]benzamide
CID 93115807
N-[(2-chlorophenyl)methyl]-2-fluoro-N-[[(5R)-3-(4-fluorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]benzamide
CID 93307379
N-[[(5S)-3-(4-chlorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-2-fluoro-N-[[4-(trifluoromethyl)phenyl]methyl]benzamide
CID 93307320
N-[[(5R)-3-(4-chlorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-2-fluoro-N-[[4-(trifluoromethyl)phenyl]methyl]benzamide
CID 93307321
N-[[3-(4-chlorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-N-[(2,4-difluorophenyl)methyl]-2-fluorobenzamide
CID 42669710
N-benzyl-N-[[3-[4-(dimethylamino)phenyl]-4,5-dihydro-1,2-oxazol-5-yl]methyl]-4-methoxybenzamide
CID 4176910
N-[[3-(3,4-dichlorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-N-[(2,4-difluorophenyl)methyl]-2-fluorobenzamide
CID 42815801
N-[(3-chlorophenyl)methyl]-N-[[(5S)-3-(3,4-dichlorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-2-fluorobenzamide
CID 93307595
(5R)-5-[(4-fluorophenyl)methyl]-3-(4-methoxyphenyl)-4,5-dihydro-1,2-oxazole
CID 71562094
N-[(4-fluorophenyl)methyl]-3,3-dimethyl-N-[(3-phenyl-4,5-dihydro-1,2-oxazol-5-yl)methyl]butanamide
CID 42816754

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-N-[(4-fluorophenyl)methyl]-N-[[(5S)-3-(4-methoxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]benzamide?
The IUPAC name of 2-fluoro-N-[(4-fluorophenyl)methyl]-N-[[(5S)-3-(4-methoxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]benzamide (CID 93128456) is 2-fluoro-N-[(4-fluorophenyl)methyl]-N-[[(5S)-3-(4-methoxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]benzamide.
What is the SMILES notation for 2-fluoro-N-[(4-fluorophenyl)methyl]-N-[[(5S)-3-(4-methoxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]benzamide?
The canonical SMILES for 2-fluoro-N-[(4-fluorophenyl)methyl]-N-[[(5S)-3-(4-methoxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]benzamide is COc1ccc(C2=NO[C@H](CN(Cc3ccc(F)cc3)C(=O)c3ccccc3F)C2)cc1.
What is the InChIKey of 2-fluoro-N-[(4-fluorophenyl)methyl]-N-[[(5S)-3-(4-methoxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]benzamide?
The InChIKey is ZHVCYPNCXJBDQU-NRFANRHFSA-N. The full InChI is InChI=1S/C25H22F2N2O3/c1-31-20-12-8-18(9-13-20)24-14-21(32-28-24)16-29(15-17-6-10-19(26)11-7-17)25(30)22-4-2-3-5-23(22)27/h2-13,21H,14-16H2,1H3/t21-/m0/s1.
What are the key properties of 2-fluoro-N-[(4-fluorophenyl)methyl]-N-[[(5S)-3-(4-methoxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]benzamide?
2-fluoro-N-[(4-fluorophenyl)methyl]-N-[[(5S)-3-(4-methoxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]benzamide has a molecular weight of 436.46 g/mol, XLogP of 4.81, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-N-[(4-fluorophenyl)methyl]-N-[[(5S)-3-(4-methoxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]benzamide is sourced from PubChem (CID 93128456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).