4-[[3-(4-fluorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-N-[(4-methoxyphenyl)methyl]oxane-4-carboxamide

C24H27FN2O4 — CID 110215352

IUPAC4-[[3-(4-fluorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-N-[(4-methoxyphenyl)methyl]oxane-4-carboxamide
SMILESCOc1ccc(CNC(=O)C2(CC3CC(c4ccc(F)cc4)=NO3)CCOCC2)cc1
InChIInChI=1S/C24H27FN2O4/c1-29-20-8-2-17(3-9-20)16-26-23(28)24(10-12-30-13-11-24)15-21-14-22(27-31-21)18-4-6-19(25)7-5-18/h2-9,21H,10-16H2,1H3,(H,26,28)
InChIKeyBLVBFYGNQYTKJN-UHFFFAOYSA-N
MW426.49 g/mol
LogP3.83
Rot. Bonds7

About 4-[[3-(4-fluorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-N-[(4-methoxyphenyl)methyl]oxane-4-carboxamide

4-[[3-(4-fluorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-N-[(4-methoxyphenyl)methyl]oxane-4-carboxamide (PubChem CID 110215352) has the molecular formula C24H27FN2O4 and a molecular weight of 426.49 g/mol. Its IUPAC name is 4-[[3-(4-fluorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-N-[(4-methoxyphenyl)methyl]oxane-4-carboxamide.

Molecular Properties

Compound Name4-[[3-(4-fluorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-N-[(4-methoxyphenyl)methyl]oxane-4-carboxamide
PubChem CID110215352
Molecular FormulaC24H27FN2O4
Molecular Weight426.49 g/mol
Exact Mass426.20
IUPAC Name4-[[3-(4-fluorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-N-[(4-methoxyphenyl)methyl]oxane-4-carboxamide
SMILESCOc1ccc(CNC(=O)C2(CC3CC(c4ccc(F)cc4)=NO3)CCOCC2)cc1
InChIInChI=1S/C24H27FN2O4/c1-29-20-8-2-17(3-9-20)16-26-23(28)24(10-12-30-13-11-24)15-21-14-22(27-31-21)18-4-6-19(25)7-5-18/h2-9,21H,10-16H2,1H3,(H,26,28)
InChIKeyBLVBFYGNQYTKJN-UHFFFAOYSA-N
XLogP3.83
TPSA69.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.49
LogP ≤ 53.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(5R)-5-[(4-fluorophenyl)methyl]-3-(4-methoxyphenyl)-4,5-dihydro-1,2-oxazole
CID 71562094
4-[[3-(4-methylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-N-(2-pyridin-4-ylethyl)oxane-4-carboxamide
CID 110215462
N-[2-(3-fluorophenyl)ethyl]-4-[[(5R)-3-(2-methoxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]oxane-4-carboxamide
CID 92601419
4-[[(5S)-3-(3-fluorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-N-(3-hydroxypropyl)oxane-4-carboxamide
CID 92568520
N-(2-hydroxyethyl)-4-[[(5R)-3-(2-methoxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]oxane-4-carboxamide
CID 92601415
N-(2-methoxyethyl)-4-[[(5S)-3-(2-methoxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]oxane-4-carboxamide
CID 92611171
4-[[3-[4-(trifluoromethyl)phenyl]-4,5-dihydro-1,2-oxazol-5-yl]methyl]oxane-4-carboxylic acid
CID 110215409
2-fluoro-N-[(4-fluorophenyl)methyl]-N-[[(5S)-3-(4-methoxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]benzamide
CID 93128456
4-[[3-(2-methoxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-N-(oxolan-2-ylmethyl)oxane-4-carboxamide
CID 110215419
4-[[(5R)-3-(2-methoxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]oxane-4-carboxylic acid
CID 92601426
(5R)-3-(4-methoxyphenyl)-5-[(4-methoxyphenyl)methyl]-4,5-dihydro-1,2-oxazole
CID 71562212
N-[(4-fluorophenyl)methyl]-4-[(4-pyridin-4-ylphenyl)methyl]oxane-4-carboxamide
CID 110082812

Frequently Asked Questions

What is the IUPAC name of 4-[[3-(4-fluorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-N-[(4-methoxyphenyl)methyl]oxane-4-carboxamide?
The IUPAC name of 4-[[3-(4-fluorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-N-[(4-methoxyphenyl)methyl]oxane-4-carboxamide (CID 110215352) is 4-[[3-(4-fluorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-N-[(4-methoxyphenyl)methyl]oxane-4-carboxamide.
What is the SMILES notation for 4-[[3-(4-fluorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-N-[(4-methoxyphenyl)methyl]oxane-4-carboxamide?
The canonical SMILES for 4-[[3-(4-fluorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-N-[(4-methoxyphenyl)methyl]oxane-4-carboxamide is COc1ccc(CNC(=O)C2(CC3CC(c4ccc(F)cc4)=NO3)CCOCC2)cc1.
What is the InChIKey of 4-[[3-(4-fluorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-N-[(4-methoxyphenyl)methyl]oxane-4-carboxamide?
The InChIKey is BLVBFYGNQYTKJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27FN2O4/c1-29-20-8-2-17(3-9-20)16-26-23(28)24(10-12-30-13-11-24)15-21-14-22(27-31-21)18-4-6-19(25)7-5-18/h2-9,21H,10-16H2,1H3,(H,26,28).
What are the key properties of 4-[[3-(4-fluorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-N-[(4-methoxyphenyl)methyl]oxane-4-carboxamide?
4-[[3-(4-fluorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-N-[(4-methoxyphenyl)methyl]oxane-4-carboxamide has a molecular weight of 426.49 g/mol, XLogP of 3.83, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3-(4-fluorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-N-[(4-methoxyphenyl)methyl]oxane-4-carboxamide is sourced from PubChem (CID 110215352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).