N-[1-(2-fluorophenoxy)-3,3-dimethylbutan-2-yl]-3-[3-(1H-1,2,4-triazol-5-yl)-1,2,4-oxadiazol-5-yl]propanamide

C19H23FN6O3 — CID 86941007

IUPACN-[1-(2-fluorophenoxy)-3,3-dimethylbutan-2-yl]-3-[3-(1H-1,2,4-triazol-5-yl)-1,2,4-oxadiazol-5-yl]propanamide
SMILESCC(C)(C)C(COc1ccccc1F)NC(=O)CCc1nc(-c2ncn[nH]2)no1
InChIInChI=1S/C19H23FN6O3/c1-19(2,3)14(10-28-13-7-5-4-6-12(13)20)23-15(27)8-9-16-24-18(26-29-16)17-21-11-22-25-17/h4-7,11,14H,8-10H2,1-3H3,(H,23,27)(H,21,22,25)
InChIKeyVOJMWSVMCOXZLX-UHFFFAOYSA-N
MW402.43 g/mol
LogP2.54
Rot. Bonds8

About N-[1-(2-fluorophenoxy)-3,3-dimethylbutan-2-yl]-3-[3-(1H-1,2,4-triazol-5-yl)-1,2,4-oxadiazol-5-yl]propanamide

N-[1-(2-fluorophenoxy)-3,3-dimethylbutan-2-yl]-3-[3-(1H-1,2,4-triazol-5-yl)-1,2,4-oxadiazol-5-yl]propanamide (PubChem CID 86941007) has the molecular formula C19H23FN6O3 and a molecular weight of 402.43 g/mol. Its IUPAC name is N-[1-(2-fluorophenoxy)-3,3-dimethylbutan-2-yl]-3-[3-(1H-1,2,4-triazol-5-yl)-1,2,4-oxadiazol-5-yl]propanamide.

Molecular Properties

Compound NameN-[1-(2-fluorophenoxy)-3,3-dimethylbutan-2-yl]-3-[3-(1H-1,2,4-triazol-5-yl)-1,2,4-oxadiazol-5-yl]propanamide
PubChem CID86941007
Molecular FormulaC19H23FN6O3
Molecular Weight402.43 g/mol
Exact Mass402.18
IUPAC NameN-[1-(2-fluorophenoxy)-3,3-dimethylbutan-2-yl]-3-[3-(1H-1,2,4-triazol-5-yl)-1,2,4-oxadiazol-5-yl]propanamide
SMILESCC(C)(C)C(COc1ccccc1F)NC(=O)CCc1nc(-c2ncn[nH]2)no1
InChIInChI=1S/C19H23FN6O3/c1-19(2,3)14(10-28-13-7-5-4-6-12(13)20)23-15(27)8-9-16-24-18(26-29-16)17-21-11-22-25-17/h4-7,11,14H,8-10H2,1-3H3,(H,23,27)(H,21,22,25)
InChIKeyVOJMWSVMCOXZLX-UHFFFAOYSA-N
XLogP2.54
TPSA118.82 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.43
LogP ≤ 52.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

N-[(1S)-3,3-dimethyl-1-phenylbutyl]-3-[3-(1H-1,2,4-triazol-5-yl)-1,2,4-oxadiazol-5-yl]propanamide
CID 52516909
N-[1-(2-fluorophenoxy)-3,3-dimethylbutan-2-yl]pentanamide
CID 86940685
N-[1-(2-fluorophenoxy)-3,3-dimethylbutan-2-yl]-3-(furan-2-yl)propanamide
CID 86940639
N-[2-(2-fluorophenoxy)-1-phenylethyl]-3-(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)propanamide
CID 55799851
N-[(2R)-1-(2-fluorophenoxy)-3,3-dimethylbutan-2-yl]-3-(1-methylpyrazol-4-yl)propanamide
CID 96526024
N-[2-[[1-(2-fluorophenoxy)-3,3-dimethylbutan-2-yl]amino]-2-oxoethyl]-4-methylpentanamide
CID 86941025
N-[2-(4-propan-2-ylphenoxy)ethyl]-3-[3-(1H-1,2,4-triazol-5-yl)-1,2,4-oxadiazol-5-yl]propanamide
CID 51129707
N-[(2S)-1-(2-fluorophenoxy)-3,3-dimethylbutan-2-yl]-2H-triazole-4-carboxamide
CID 96527038
N-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]-3-[3-(1H-1,2,4-triazol-5-yl)-1,2,4-oxadiazol-5-yl]propanamide
CID 94811628
N-(1,2,3,4-tetrahydronaphthalen-1-yl)-3-[3-(1H-1,2,4-triazol-5-yl)-1,2,4-oxadiazol-5-yl]propanamide
CID 51101277
5-(2-phenylethyl)-3-(1H-1,2,4-triazol-5-yl)-1,2,4-oxadiazole
CID 62944633
3-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]-N-[(1R)-1-phenylethyl]propanamide
CID 27660244

Frequently Asked Questions

What is the IUPAC name of N-[1-(2-fluorophenoxy)-3,3-dimethylbutan-2-yl]-3-[3-(1H-1,2,4-triazol-5-yl)-1,2,4-oxadiazol-5-yl]propanamide?
The IUPAC name of N-[1-(2-fluorophenoxy)-3,3-dimethylbutan-2-yl]-3-[3-(1H-1,2,4-triazol-5-yl)-1,2,4-oxadiazol-5-yl]propanamide (CID 86941007) is N-[1-(2-fluorophenoxy)-3,3-dimethylbutan-2-yl]-3-[3-(1H-1,2,4-triazol-5-yl)-1,2,4-oxadiazol-5-yl]propanamide.
What is the SMILES notation for N-[1-(2-fluorophenoxy)-3,3-dimethylbutan-2-yl]-3-[3-(1H-1,2,4-triazol-5-yl)-1,2,4-oxadiazol-5-yl]propanamide?
The canonical SMILES for N-[1-(2-fluorophenoxy)-3,3-dimethylbutan-2-yl]-3-[3-(1H-1,2,4-triazol-5-yl)-1,2,4-oxadiazol-5-yl]propanamide is CC(C)(C)C(COc1ccccc1F)NC(=O)CCc1nc(-c2ncn[nH]2)no1.
What is the InChIKey of N-[1-(2-fluorophenoxy)-3,3-dimethylbutan-2-yl]-3-[3-(1H-1,2,4-triazol-5-yl)-1,2,4-oxadiazol-5-yl]propanamide?
The InChIKey is VOJMWSVMCOXZLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23FN6O3/c1-19(2,3)14(10-28-13-7-5-4-6-12(13)20)23-15(27)8-9-16-24-18(26-29-16)17-21-11-22-25-17/h4-7,11,14H,8-10H2,1-3H3,(H,23,27)(H,21,22,25).
What are the key properties of N-[1-(2-fluorophenoxy)-3,3-dimethylbutan-2-yl]-3-[3-(1H-1,2,4-triazol-5-yl)-1,2,4-oxadiazol-5-yl]propanamide?
N-[1-(2-fluorophenoxy)-3,3-dimethylbutan-2-yl]-3-[3-(1H-1,2,4-triazol-5-yl)-1,2,4-oxadiazol-5-yl]propanamide has a molecular weight of 402.43 g/mol, XLogP of 2.54, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(2-fluorophenoxy)-3,3-dimethylbutan-2-yl]-3-[3-(1H-1,2,4-triazol-5-yl)-1,2,4-oxadiazol-5-yl]propanamide is sourced from PubChem (CID 86941007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).