4-[1-[3-(3-fluorophenyl)-1,2,4-oxadiazol-5-yl]ethylcarbamoyl]cyclohexane-1-carboxylic acid

C18H20FN3O4 — CID 120673982

IUPAC4-[1-[3-(3-fluorophenyl)-1,2,4-oxadiazol-5-yl]ethylcarbamoyl]cyclohexane-1-carboxylic acid
SMILESCC(NC(=O)C1CCC(C(=O)O)CC1)c1nc(-c2cccc(F)c2)no1
InChIInChI=1S/C18H20FN3O4/c1-10(20-16(23)11-5-7-12(8-6-11)18(24)25)17-21-15(22-26-17)13-3-2-4-14(19)9-13/h2-4,9-12H,5-8H2,1H3,(H,20,23)(H,24,25)
InChIKeyCQEVBEBXOKZMPY-UHFFFAOYSA-N
MW361.37 g/mol
LogP2.94
Rot. Bonds5

About 4-[1-[3-(3-fluorophenyl)-1,2,4-oxadiazol-5-yl]ethylcarbamoyl]cyclohexane-1-carboxylic acid

4-[1-[3-(3-fluorophenyl)-1,2,4-oxadiazol-5-yl]ethylcarbamoyl]cyclohexane-1-carboxylic acid (PubChem CID 120673982) has the molecular formula C18H20FN3O4 and a molecular weight of 361.37 g/mol. Its IUPAC name is 4-[1-[3-(3-fluorophenyl)-1,2,4-oxadiazol-5-yl]ethylcarbamoyl]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name4-[1-[3-(3-fluorophenyl)-1,2,4-oxadiazol-5-yl]ethylcarbamoyl]cyclohexane-1-carboxylic acid
PubChem CID120673982
Molecular FormulaC18H20FN3O4
Molecular Weight361.37 g/mol
Exact Mass361.14
IUPAC Name4-[1-[3-(3-fluorophenyl)-1,2,4-oxadiazol-5-yl]ethylcarbamoyl]cyclohexane-1-carboxylic acid
SMILESCC(NC(=O)C1CCC(C(=O)O)CC1)c1nc(-c2cccc(F)c2)no1
InChIInChI=1S/C18H20FN3O4/c1-10(20-16(23)11-5-7-12(8-6-11)18(24)25)17-21-15(22-26-17)13-3-2-4-14(19)9-13/h2-4,9-12H,5-8H2,1H3,(H,20,23)(H,24,25)
InChIKeyCQEVBEBXOKZMPY-UHFFFAOYSA-N
XLogP2.94
TPSA105.32 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.37
LogP ≤ 52.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-[1-[3-(3-fluorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]pyrrolidine-2-carboxamide;hydrochloride
CID 119342761
N-[1-(3-phenyl-1,2,4-oxadiazol-5-yl)ethyl]cyclohexanecarboxamide
CID 6458644
N-[1-[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]cyclopentanecarboxamide
CID 46128965
N-[1-[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]ethyl]cyclobutanecarboxamide
CID 91635714
2-amino-N-[1-[3-(3-fluorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]acetamide
CID 119342756
N-[1-[3-(3-fluorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]-2-pyrrolidin-2-ylacetamide
CID 119817198
1-[(4-cyclopropylphenyl)methyl]-3-[1-[3-(3-fluorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]urea
CID 119047290
4-amino-N-[1-[3-(3-fluorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]pentanamide
CID 120563931
N-[1-[3-(3-fluorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]-2-methylmorpholine-4-carboxamide
CID 71989743
3-amino-N-[1-[3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]ethyl]cyclopentane-1-carboxamide
CID 119817254
N-[1-[3-(3-fluorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]-4-(methoxymethyl)piperidine-4-carboxamide;hydrochloride
CID 120638322
N-[(1S)-1-[3-[2-(trifluoromethyl)-4-pyridinyl]-1,2,4-oxadiazol-5-yl]ethyl]cyclohexanecarboxamide
CID 167524017

Frequently Asked Questions

What is the IUPAC name of 4-[1-[3-(3-fluorophenyl)-1,2,4-oxadiazol-5-yl]ethylcarbamoyl]cyclohexane-1-carboxylic acid?
The IUPAC name of 4-[1-[3-(3-fluorophenyl)-1,2,4-oxadiazol-5-yl]ethylcarbamoyl]cyclohexane-1-carboxylic acid (CID 120673982) is 4-[1-[3-(3-fluorophenyl)-1,2,4-oxadiazol-5-yl]ethylcarbamoyl]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 4-[1-[3-(3-fluorophenyl)-1,2,4-oxadiazol-5-yl]ethylcarbamoyl]cyclohexane-1-carboxylic acid?
The canonical SMILES for 4-[1-[3-(3-fluorophenyl)-1,2,4-oxadiazol-5-yl]ethylcarbamoyl]cyclohexane-1-carboxylic acid is CC(NC(=O)C1CCC(C(=O)O)CC1)c1nc(-c2cccc(F)c2)no1.
What is the InChIKey of 4-[1-[3-(3-fluorophenyl)-1,2,4-oxadiazol-5-yl]ethylcarbamoyl]cyclohexane-1-carboxylic acid?
The InChIKey is CQEVBEBXOKZMPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20FN3O4/c1-10(20-16(23)11-5-7-12(8-6-11)18(24)25)17-21-15(22-26-17)13-3-2-4-14(19)9-13/h2-4,9-12H,5-8H2,1H3,(H,20,23)(H,24,25).
What are the key properties of 4-[1-[3-(3-fluorophenyl)-1,2,4-oxadiazol-5-yl]ethylcarbamoyl]cyclohexane-1-carboxylic acid?
4-[1-[3-(3-fluorophenyl)-1,2,4-oxadiazol-5-yl]ethylcarbamoyl]cyclohexane-1-carboxylic acid has a molecular weight of 361.37 g/mol, XLogP of 2.94, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-[3-(3-fluorophenyl)-1,2,4-oxadiazol-5-yl]ethylcarbamoyl]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 120673982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).