3-[3-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazol-5-yl]-N-[(1S,4R)-4-(hydroxymethyl)cyclopent-2-en-1-yl]propanamide

C18H20FN3O3 — CID 111661548

IUPAC3-[3-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazol-5-yl]-N-[(1S,4R)-4-(hydroxymethyl)cyclopent-2-en-1-yl]propanamide
SMILESCc1ccc(-c2noc(CCC(=O)N[C@@H]3C=C[C@H](CO)C3)n2)cc1F
InChIInChI=1S/C18H20FN3O3/c1-11-2-4-13(9-15(11)19)18-21-17(25-22-18)7-6-16(24)20-14-5-3-12(8-14)10-23/h2-5,9,12,14,23H,6-8,10H2,1H3,(H,20,24)/t12-,14+/m0/s1
InChIKeyQNBBZVWTXITZMU-GXTWGEPZSA-N
MW345.37 g/mol
LogP2.17
Rot. Bonds6

About 3-[3-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazol-5-yl]-N-[(1S,4R)-4-(hydroxymethyl)cyclopent-2-en-1-yl]propanamide

3-[3-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazol-5-yl]-N-[(1S,4R)-4-(hydroxymethyl)cyclopent-2-en-1-yl]propanamide (PubChem CID 111661548) has the molecular formula C18H20FN3O3 and a molecular weight of 345.37 g/mol. Its IUPAC name is 3-[3-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazol-5-yl]-N-[(1S,4R)-4-(hydroxymethyl)cyclopent-2-en-1-yl]propanamide.

Molecular Properties

Compound Name3-[3-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazol-5-yl]-N-[(1S,4R)-4-(hydroxymethyl)cyclopent-2-en-1-yl]propanamide
PubChem CID111661548
Molecular FormulaC18H20FN3O3
Molecular Weight345.37 g/mol
Exact Mass345.15
IUPAC Name3-[3-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazol-5-yl]-N-[(1S,4R)-4-(hydroxymethyl)cyclopent-2-en-1-yl]propanamide
SMILESCc1ccc(-c2noc(CCC(=O)N[C@@H]3C=C[C@H](CO)C3)n2)cc1F
InChIInChI=1S/C18H20FN3O3/c1-11-2-4-13(9-15(11)19)18-21-17(25-22-18)7-6-16(24)20-14-5-3-12(8-14)10-23/h2-5,9,12,14,23H,6-8,10H2,1H3,(H,20,24)/t12-,14+/m0/s1
InChIKeyQNBBZVWTXITZMU-GXTWGEPZSA-N
XLogP2.17
TPSA88.25 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.37
LogP ≤ 52.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

N-(3-aminopropyl)-3-[3-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazol-5-yl]propanamide
CID 119406192
N-(4-acetylphenyl)-3-[3-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazol-5-yl]propanamide
CID 60547348
3-[3-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazol-5-yl]-N-(2-hydroxyphenyl)propanamide
CID 51089496
3-[3-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazol-5-yl]-N-[(1-hydroxycyclopentyl)methyl]propanamide
CID 111331338
3-[3-(4-fluoro-3-methylphenyl)-1,2,4-oxadiazol-5-yl]-N-piperidin-4-ylpropanamide
CID 119389757
N-(4-bromo-3-methylphenyl)-3-[3-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazol-5-yl]propanamide
CID 55924078
1-(4-aminopiperidin-1-yl)-3-[3-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazol-5-yl]propan-1-one;hydrochloride
CID 119374155
3-[3-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazol-5-yl]-N-(3-iodophenyl)propanamide
CID 55925235
3-[3-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazol-5-yl]-N-(4-hydroxy-2-methylpentyl)propanamide
CID 111447019
4-[3-[3-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazol-5-yl]propanoylamino]-N-(4-methoxyphenyl)benzamide
CID 60546123
1-[(3R)-3-aminopyrrolidin-1-yl]-3-[3-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazol-5-yl]propan-1-one
CID 119410614
3-[3-(4-fluoro-3-methylphenyl)-1,2,4-oxadiazol-5-yl]-N-(13-tricyclo[8.2.1.03,8]trideca-3,5,7-trienyl)propanamide
CID 155947117

Frequently Asked Questions

What is the IUPAC name of 3-[3-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazol-5-yl]-N-[(1S,4R)-4-(hydroxymethyl)cyclopent-2-en-1-yl]propanamide?
The IUPAC name of 3-[3-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazol-5-yl]-N-[(1S,4R)-4-(hydroxymethyl)cyclopent-2-en-1-yl]propanamide (CID 111661548) is 3-[3-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazol-5-yl]-N-[(1S,4R)-4-(hydroxymethyl)cyclopent-2-en-1-yl]propanamide.
What is the SMILES notation for 3-[3-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazol-5-yl]-N-[(1S,4R)-4-(hydroxymethyl)cyclopent-2-en-1-yl]propanamide?
The canonical SMILES for 3-[3-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazol-5-yl]-N-[(1S,4R)-4-(hydroxymethyl)cyclopent-2-en-1-yl]propanamide is Cc1ccc(-c2noc(CCC(=O)N[C@@H]3C=C[C@H](CO)C3)n2)cc1F.
What is the InChIKey of 3-[3-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazol-5-yl]-N-[(1S,4R)-4-(hydroxymethyl)cyclopent-2-en-1-yl]propanamide?
The InChIKey is QNBBZVWTXITZMU-GXTWGEPZSA-N. The full InChI is InChI=1S/C18H20FN3O3/c1-11-2-4-13(9-15(11)19)18-21-17(25-22-18)7-6-16(24)20-14-5-3-12(8-14)10-23/h2-5,9,12,14,23H,6-8,10H2,1H3,(H,20,24)/t12-,14+/m0/s1.
What are the key properties of 3-[3-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazol-5-yl]-N-[(1S,4R)-4-(hydroxymethyl)cyclopent-2-en-1-yl]propanamide?
3-[3-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazol-5-yl]-N-[(1S,4R)-4-(hydroxymethyl)cyclopent-2-en-1-yl]propanamide has a molecular weight of 345.37 g/mol, XLogP of 2.17, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazol-5-yl]-N-[(1S,4R)-4-(hydroxymethyl)cyclopent-2-en-1-yl]propanamide is sourced from PubChem (CID 111661548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).