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

C20H21FN2O2 — CID 45177052

IUPACN-[[3-[(4-fluorophenyl)methyl]-4,5-dihydro-1,2-oxazol-5-yl]methyl]-3,4-dimethylbenzamide
SMILESCc1ccc(C(=O)NCC2CC(Cc3ccc(F)cc3)=NO2)cc1C
InChIInChI=1S/C20H21FN2O2/c1-13-3-6-16(9-14(13)2)20(24)22-12-19-11-18(23-25-19)10-15-4-7-17(21)8-5-15/h3-9,19H,10-12H2,1-2H3,(H,22,24)
InChIKeyWQIFTECQDHDITI-UHFFFAOYSA-N
MW340.40 g/mol
LogP3.56
Rot. Bonds5

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

N-[[3-[(4-fluorophenyl)methyl]-4,5-dihydro-1,2-oxazol-5-yl]methyl]-3,4-dimethylbenzamide (PubChem CID 45177052) has the molecular formula C20H21FN2O2 and a molecular weight of 340.40 g/mol. Its IUPAC name is N-[[3-[(4-fluorophenyl)methyl]-4,5-dihydro-1,2-oxazol-5-yl]methyl]-3,4-dimethylbenzamide.

Molecular Properties

Compound NameN-[[3-[(4-fluorophenyl)methyl]-4,5-dihydro-1,2-oxazol-5-yl]methyl]-3,4-dimethylbenzamide
PubChem CID45177052
Molecular FormulaC20H21FN2O2
Molecular Weight340.40 g/mol
Exact Mass340.16
IUPAC NameN-[[3-[(4-fluorophenyl)methyl]-4,5-dihydro-1,2-oxazol-5-yl]methyl]-3,4-dimethylbenzamide
SMILESCc1ccc(C(=O)NCC2CC(Cc3ccc(F)cc3)=NO2)cc1C
InChIInChI=1S/C20H21FN2O2/c1-13-3-6-16(9-14(13)2)20(24)22-12-19-11-18(23-25-19)10-15-4-7-17(21)8-5-15/h3-9,19H,10-12H2,1-2H3,(H,22,24)
InChIKeyWQIFTECQDHDITI-UHFFFAOYSA-N
XLogP3.56
TPSA50.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.40
LogP ≤ 53.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[[3-[(4-fluorophenyl)methyl]-4,5-dihydro-1,2-oxazol-5-yl]methyl]-3,4-dimethylbenzamide?
The IUPAC name of N-[[3-[(4-fluorophenyl)methyl]-4,5-dihydro-1,2-oxazol-5-yl]methyl]-3,4-dimethylbenzamide (CID 45177052) is N-[[3-[(4-fluorophenyl)methyl]-4,5-dihydro-1,2-oxazol-5-yl]methyl]-3,4-dimethylbenzamide.
What is the SMILES notation for N-[[3-[(4-fluorophenyl)methyl]-4,5-dihydro-1,2-oxazol-5-yl]methyl]-3,4-dimethylbenzamide?
The canonical SMILES for N-[[3-[(4-fluorophenyl)methyl]-4,5-dihydro-1,2-oxazol-5-yl]methyl]-3,4-dimethylbenzamide is Cc1ccc(C(=O)NCC2CC(Cc3ccc(F)cc3)=NO2)cc1C.
What is the InChIKey of N-[[3-[(4-fluorophenyl)methyl]-4,5-dihydro-1,2-oxazol-5-yl]methyl]-3,4-dimethylbenzamide?
The InChIKey is WQIFTECQDHDITI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21FN2O2/c1-13-3-6-16(9-14(13)2)20(24)22-12-19-11-18(23-25-19)10-15-4-7-17(21)8-5-15/h3-9,19H,10-12H2,1-2H3,(H,22,24).
What are the key properties of N-[[3-[(4-fluorophenyl)methyl]-4,5-dihydro-1,2-oxazol-5-yl]methyl]-3,4-dimethylbenzamide?
N-[[3-[(4-fluorophenyl)methyl]-4,5-dihydro-1,2-oxazol-5-yl]methyl]-3,4-dimethylbenzamide has a molecular weight of 340.40 g/mol, XLogP of 3.56, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-[(4-fluorophenyl)methyl]-4,5-dihydro-1,2-oxazol-5-yl]methyl]-3,4-dimethylbenzamide is sourced from PubChem (CID 45177052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).