N-[1-(2,5-dimethoxyphenyl)ethyl]-3-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]propanamide

C21H22FN3O4 — CID 42886980

IUPACN-[1-(2,5-dimethoxyphenyl)ethyl]-3-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]propanamide
SMILESCOc1ccc(OC)c(C(C)NC(=O)CCc2nc(-c3ccc(F)cc3)no2)c1
InChIInChI=1S/C21H22FN3O4/c1-13(17-12-16(27-2)8-9-18(17)28-3)23-19(26)10-11-20-24-21(25-29-20)14-4-6-15(22)7-5-14/h4-9,12-13H,10-11H2,1-3H3,(H,23,26)
InChIKeyDSJNREIMHAIWMK-UHFFFAOYSA-N
MW399.42 g/mol
LogP3.70
Rot. Bonds8

About N-[1-(2,5-dimethoxyphenyl)ethyl]-3-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]propanamide

N-[1-(2,5-dimethoxyphenyl)ethyl]-3-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]propanamide (PubChem CID 42886980) has the molecular formula C21H22FN3O4 and a molecular weight of 399.42 g/mol. Its IUPAC name is N-[1-(2,5-dimethoxyphenyl)ethyl]-3-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]propanamide.

Molecular Properties

Compound NameN-[1-(2,5-dimethoxyphenyl)ethyl]-3-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]propanamide
PubChem CID42886980
Molecular FormulaC21H22FN3O4
Molecular Weight399.42 g/mol
Exact Mass399.16
IUPAC NameN-[1-(2,5-dimethoxyphenyl)ethyl]-3-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]propanamide
SMILESCOc1ccc(OC)c(C(C)NC(=O)CCc2nc(-c3ccc(F)cc3)no2)c1
InChIInChI=1S/C21H22FN3O4/c1-13(17-12-16(27-2)8-9-18(17)28-3)23-19(26)10-11-20-24-21(25-29-20)14-4-6-15(22)7-5-14/h4-9,12-13H,10-11H2,1-3H3,(H,23,26)
InChIKeyDSJNREIMHAIWMK-UHFFFAOYSA-N
XLogP3.70
TPSA86.48 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.42
LogP ≤ 53.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

3-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]-N-[(1R)-1-(2-methoxy-5-methylphenyl)ethyl]propanamide
CID 9264410
3-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]-N-[(1S)-1-(2-methoxy-5-methylphenyl)ethyl]propanamide
CID 9264412
3-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]-N-[(1S)-1-(4-methoxyphenyl)ethyl]propanamide
CID 100754420
3-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]-N-[1-(2-methoxy-5-methylphenyl)ethyl]propanamide
CID 51220442
N-[(1R)-1-(4-methoxyphenyl)ethyl]-3-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]propanamide
CID 100760240
N-[(1R)-1-(4-fluorophenyl)ethyl]-3-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]propanamide
CID 9426673
N-[(1S)-1-(2,5-dimethoxyphenyl)ethyl]-3-(4-fluorophenyl)propanamide
CID 9478271
3-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]-N-[1-(3-methoxy-4-propoxyphenyl)ethyl]propanamide
CID 55748131
N-[1-(3,4-dimethoxyphenyl)ethyl]-4-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]butanamide
CID 55651467
3-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]-N-[(1R)-1-phenylethyl]propanamide
CID 27660244
(2R)-2-[3-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]propanoylamino]-3-methylbutanoic acid
CID 119368338
(2R)-2-[3-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]propanoylamino]-3-methylbutanoic acid
CID 95773608

Frequently Asked Questions

What is the IUPAC name of N-[1-(2,5-dimethoxyphenyl)ethyl]-3-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]propanamide?
The IUPAC name of N-[1-(2,5-dimethoxyphenyl)ethyl]-3-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]propanamide (CID 42886980) is N-[1-(2,5-dimethoxyphenyl)ethyl]-3-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]propanamide.
What is the SMILES notation for N-[1-(2,5-dimethoxyphenyl)ethyl]-3-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]propanamide?
The canonical SMILES for N-[1-(2,5-dimethoxyphenyl)ethyl]-3-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]propanamide is COc1ccc(OC)c(C(C)NC(=O)CCc2nc(-c3ccc(F)cc3)no2)c1.
What is the InChIKey of N-[1-(2,5-dimethoxyphenyl)ethyl]-3-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]propanamide?
The InChIKey is DSJNREIMHAIWMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22FN3O4/c1-13(17-12-16(27-2)8-9-18(17)28-3)23-19(26)10-11-20-24-21(25-29-20)14-4-6-15(22)7-5-14/h4-9,12-13H,10-11H2,1-3H3,(H,23,26).
What are the key properties of N-[1-(2,5-dimethoxyphenyl)ethyl]-3-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]propanamide?
N-[1-(2,5-dimethoxyphenyl)ethyl]-3-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]propanamide has a molecular weight of 399.42 g/mol, XLogP of 3.70, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(2,5-dimethoxyphenyl)ethyl]-3-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]propanamide is sourced from PubChem (CID 42886980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).