N'-[(4-fluorophenyl)methyl]-N-(5-methyl-1,2-oxazol-3-yl)-N'-[2-oxo-2-(oxolan-2-ylmethylamino)ethyl]butanediamide

C22H27FN4O5 — CID 3210817

IUPACN'-[(4-fluorophenyl)methyl]-N-(5-methyl-1,2-oxazol-3-yl)-N'-[2-oxo-2-(oxolan-2-ylmethylamino)ethyl]butanediamide
SMILESCc1cc(NC(=O)CCC(=O)N(CC(=O)NCC2CCCO2)Cc2ccc(F)cc2)no1
InChIInChI=1S/C22H27FN4O5/c1-15-11-19(26-32-15)25-20(28)8-9-22(30)27(13-16-4-6-17(23)7-5-16)14-21(29)24-12-18-3-2-10-31-18/h4-7,11,18H,2-3,8-10,12-14H2,1H3,(H,24,29)(H,25,26,28)
InChIKeyYCKRXJFNFSKIKB-UHFFFAOYSA-N
MW446.48 g/mol
LogP2.16
Rot. Bonds10

About N'-[(4-fluorophenyl)methyl]-N-(5-methyl-1,2-oxazol-3-yl)-N'-[2-oxo-2-(oxolan-2-ylmethylamino)ethyl]butanediamide

N'-[(4-fluorophenyl)methyl]-N-(5-methyl-1,2-oxazol-3-yl)-N'-[2-oxo-2-(oxolan-2-ylmethylamino)ethyl]butanediamide (PubChem CID 3210817) has the molecular formula C22H27FN4O5 and a molecular weight of 446.48 g/mol. Its IUPAC name is N'-[(4-fluorophenyl)methyl]-N-(5-methyl-1,2-oxazol-3-yl)-N'-[2-oxo-2-(oxolan-2-ylmethylamino)ethyl]butanediamide.

Molecular Properties

Compound NameN'-[(4-fluorophenyl)methyl]-N-(5-methyl-1,2-oxazol-3-yl)-N'-[2-oxo-2-(oxolan-2-ylmethylamino)ethyl]butanediamide
PubChem CID3210817
Molecular FormulaC22H27FN4O5
Molecular Weight446.48 g/mol
Exact Mass446.20
IUPAC NameN'-[(4-fluorophenyl)methyl]-N-(5-methyl-1,2-oxazol-3-yl)-N'-[2-oxo-2-(oxolan-2-ylmethylamino)ethyl]butanediamide
SMILESCc1cc(NC(=O)CCC(=O)N(CC(=O)NCC2CCCO2)Cc2ccc(F)cc2)no1
InChIInChI=1S/C22H27FN4O5/c1-15-11-19(26-32-15)25-20(28)8-9-22(30)27(13-16-4-6-17(23)7-5-16)14-21(29)24-12-18-3-2-10-31-18/h4-7,11,18H,2-3,8-10,12-14H2,1H3,(H,24,29)(H,25,26,28)
InChIKeyYCKRXJFNFSKIKB-UHFFFAOYSA-N
XLogP2.16
TPSA113.77 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.48
LogP ≤ 52.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-(2,4-Dimethyl-phenyl)-N-[(2-methoxy-ethylcarbamoyl)-methyl]-N'-(5-methyl-isoxazol-3-yl)-succinamide
CID 647551
N-(3-Acetyl-phenyl)-N'-(5-methyl-isoxazol-3-yl)-N-{[(tetrahydro-furan-2-ylmethyl)-carbamoyl]-methyl}-succinamide
CID 648712
N-Cyclopentylcarbamoylmethyl-N-(4-fluoro-benzyl)-N'-(5-methyl-isoxazol-3-yl)-succinamide
CID 649526
Pentanedioic acid (4-fluoro-benzyl)-(phenethylcarbamoyl-methyl)-amide (5-methyl-isoxazol-3-yl)-amide
CID 650411
N-(3-Methoxy-benzyl)-N'-(5-methyl-isoxazol-3-yl)-N-{[(tetrahydro-furan-2-ylmethyl)-carbamoyl]-methyl}-succinamide
CID 656341
N-Butyl-N-[cyclopentylcarbamoyl-(4-fluoro-phenyl)-methyl]-N'-(5-methyl-isoxazol-3-yl)-succinamide
CID 3210675
N-(Cyclopentylcarbamoyl-phenyl-methyl)-N-(4-fluoro-phenyl)-N'-(5-methyl-isoxazol-3-yl)-succinamide
CID 3210703
N-(Cyclopentylcarbamoyl-p-tolyl-methyl)-N-(2-methoxy-ethyl)-N'-(5-methyl-isoxazol-3-yl)-succinamide
CID 3210725
N-Cyclopentylcarbamoylmethyl-N'-(5-methyl-isoxazol-3-yl)-N-m-tolyl-succinamide
CID 3210784
N-Cyclopentylcarbamoylmethyl-N-(2,5-dimethyl-phenyl)-N'-(5-methyl-isoxazol-3-yl)-succinamide
CID 3210786
N-Cyclopentylcarbamoylmethyl-N-(3,5-dimethyl-phenyl)-N'-(5-methyl-isoxazol-3-yl)-succinamide
CID 3210788
N-(3-Methyl-butyl)-N'-(5-methyl-isoxazol-3-yl)-N-{[(tetrahydro-furan-2-ylmethyl)-carbamoyl]-o-tolyl-methyl}-succinamide
CID 3210801

Frequently Asked Questions

What is the IUPAC name of N'-[(4-fluorophenyl)methyl]-N-(5-methyl-1,2-oxazol-3-yl)-N'-[2-oxo-2-(oxolan-2-ylmethylamino)ethyl]butanediamide?
The IUPAC name of N'-[(4-fluorophenyl)methyl]-N-(5-methyl-1,2-oxazol-3-yl)-N'-[2-oxo-2-(oxolan-2-ylmethylamino)ethyl]butanediamide (CID 3210817) is N'-[(4-fluorophenyl)methyl]-N-(5-methyl-1,2-oxazol-3-yl)-N'-[2-oxo-2-(oxolan-2-ylmethylamino)ethyl]butanediamide.
What is the SMILES notation for N'-[(4-fluorophenyl)methyl]-N-(5-methyl-1,2-oxazol-3-yl)-N'-[2-oxo-2-(oxolan-2-ylmethylamino)ethyl]butanediamide?
The canonical SMILES for N'-[(4-fluorophenyl)methyl]-N-(5-methyl-1,2-oxazol-3-yl)-N'-[2-oxo-2-(oxolan-2-ylmethylamino)ethyl]butanediamide is Cc1cc(NC(=O)CCC(=O)N(CC(=O)NCC2CCCO2)Cc2ccc(F)cc2)no1.
What is the InChIKey of N'-[(4-fluorophenyl)methyl]-N-(5-methyl-1,2-oxazol-3-yl)-N'-[2-oxo-2-(oxolan-2-ylmethylamino)ethyl]butanediamide?
The InChIKey is YCKRXJFNFSKIKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27FN4O5/c1-15-11-19(26-32-15)25-20(28)8-9-22(30)27(13-16-4-6-17(23)7-5-16)14-21(29)24-12-18-3-2-10-31-18/h4-7,11,18H,2-3,8-10,12-14H2,1H3,(H,24,29)(H,25,26,28).
What are the key properties of N'-[(4-fluorophenyl)methyl]-N-(5-methyl-1,2-oxazol-3-yl)-N'-[2-oxo-2-(oxolan-2-ylmethylamino)ethyl]butanediamide?
N'-[(4-fluorophenyl)methyl]-N-(5-methyl-1,2-oxazol-3-yl)-N'-[2-oxo-2-(oxolan-2-ylmethylamino)ethyl]butanediamide has a molecular weight of 446.48 g/mol, XLogP of 2.16, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[(4-fluorophenyl)methyl]-N-(5-methyl-1,2-oxazol-3-yl)-N'-[2-oxo-2-(oxolan-2-ylmethylamino)ethyl]butanediamide is sourced from PubChem (CID 3210817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).