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

C17H19FN4O4 — CID 122012217

IUPAC4-[[3-(3-fluorophenyl)-1,2,4-oxadiazol-5-yl]methylcarbamoylamino]cyclohexane-1-carboxylic acid
SMILESO=C(NCc1nc(-c2cccc(F)c2)no1)NC1CCC(C(=O)O)CC1
InChIInChI=1S/C17H19FN4O4/c18-12-3-1-2-11(8-12)15-21-14(26-22-15)9-19-17(25)20-13-6-4-10(5-7-13)16(23)24/h1-3,8,10,13H,4-7,9H2,(H,23,24)(H2,19,20,25)
InChIKeyYOZFDOIQECPEOO-UHFFFAOYSA-N
MW362.36 g/mol
LogP2.32
Rot. Bonds5

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

4-[[3-(3-fluorophenyl)-1,2,4-oxadiazol-5-yl]methylcarbamoylamino]cyclohexane-1-carboxylic acid (PubChem CID 122012217) has the molecular formula C17H19FN4O4 and a molecular weight of 362.36 g/mol. Its IUPAC name is 4-[[3-(3-fluorophenyl)-1,2,4-oxadiazol-5-yl]methylcarbamoylamino]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name4-[[3-(3-fluorophenyl)-1,2,4-oxadiazol-5-yl]methylcarbamoylamino]cyclohexane-1-carboxylic acid
PubChem CID122012217
Molecular FormulaC17H19FN4O4
Molecular Weight362.36 g/mol
Exact Mass362.14
IUPAC Name4-[[3-(3-fluorophenyl)-1,2,4-oxadiazol-5-yl]methylcarbamoylamino]cyclohexane-1-carboxylic acid
SMILESO=C(NCc1nc(-c2cccc(F)c2)no1)NC1CCC(C(=O)O)CC1
InChIInChI=1S/C17H19FN4O4/c18-12-3-1-2-11(8-12)15-21-14(26-22-15)9-19-17(25)20-13-6-4-10(5-7-13)16(23)24/h1-3,8,10,13H,4-7,9H2,(H,23,24)(H2,19,20,25)
InChIKeyYOZFDOIQECPEOO-UHFFFAOYSA-N
XLogP2.32
TPSA117.35 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.36
LogP ≤ 52.32
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

1-[[3-(3-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-3-[(3S)-2-oxoazepan-3-yl]urea
CID 124888924
1-(6-fluoro-3,4-dihydro-2H-chromen-4-yl)-3-[[3-(3-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl]urea
CID 154805152
N-[[3-(3-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl]pyrrolidine-1-carboxamide
CID 155950245
2-[3-(3-fluorophenyl)-1,2,4-oxadiazol-5-yl]-1-phenylethanone
CID 63345430
4-[1-[3-(3-fluorophenyl)-1,2,4-oxadiazol-5-yl]ethylcarbamoyl]cyclohexane-1-carboxylic acid
CID 120673982
4-[(4-fluorophenyl)methylcarbamoylamino]cyclohexane-1-carboxylic acid
CID 61190166
4-[[2-(3-fluorophenyl)acetyl]amino]cyclohexane-1-carboxylic acid
CID 60808861
1-cyclopropyl-3-[(3-fluorophenyl)methyl]urea
CID 47171959
4-[[1-(3-fluorophenyl)cyclopropyl]carbamoylamino]cyclohexane-1-carboxylic acid
CID 122023436
4-[[5-(3-fluorophenyl)pyridine-3-carbonyl]amino]cyclohexane-1-carboxylic acid
CID 154846839
cis-(1S,3R)-3-[[2-[2-(3-fluorophenyl)-1,3-thiazol-4-yl]acetyl]amino]cyclopentane-1-carboxylic acid
CID 120675846
N-cyclopentyl-4-[3-(3-fluorophenyl)-1,2,4-oxadiazol-5-yl]benzamide
CID 46385501

Frequently Asked Questions

What is the IUPAC name of 4-[[3-(3-fluorophenyl)-1,2,4-oxadiazol-5-yl]methylcarbamoylamino]cyclohexane-1-carboxylic acid?
The IUPAC name of 4-[[3-(3-fluorophenyl)-1,2,4-oxadiazol-5-yl]methylcarbamoylamino]cyclohexane-1-carboxylic acid (CID 122012217) is 4-[[3-(3-fluorophenyl)-1,2,4-oxadiazol-5-yl]methylcarbamoylamino]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 4-[[3-(3-fluorophenyl)-1,2,4-oxadiazol-5-yl]methylcarbamoylamino]cyclohexane-1-carboxylic acid?
The canonical SMILES for 4-[[3-(3-fluorophenyl)-1,2,4-oxadiazol-5-yl]methylcarbamoylamino]cyclohexane-1-carboxylic acid is O=C(NCc1nc(-c2cccc(F)c2)no1)NC1CCC(C(=O)O)CC1.
What is the InChIKey of 4-[[3-(3-fluorophenyl)-1,2,4-oxadiazol-5-yl]methylcarbamoylamino]cyclohexane-1-carboxylic acid?
The InChIKey is YOZFDOIQECPEOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19FN4O4/c18-12-3-1-2-11(8-12)15-21-14(26-22-15)9-19-17(25)20-13-6-4-10(5-7-13)16(23)24/h1-3,8,10,13H,4-7,9H2,(H,23,24)(H2,19,20,25).
What are the key properties of 4-[[3-(3-fluorophenyl)-1,2,4-oxadiazol-5-yl]methylcarbamoylamino]cyclohexane-1-carboxylic acid?
4-[[3-(3-fluorophenyl)-1,2,4-oxadiazol-5-yl]methylcarbamoylamino]cyclohexane-1-carboxylic acid has a molecular weight of 362.36 g/mol, XLogP of 2.32, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3-(3-fluorophenyl)-1,2,4-oxadiazol-5-yl]methylcarbamoylamino]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 122012217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).