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

C16H21F3N2O3 — CID 165399803

IUPAC4-[5-[4-(trifluoromethyl)cyclohexyl]-1,3,4-oxadiazol-2-yl]cyclohexane-1-carboxylic acid
SMILESO=C(O)C1CCC(c2nnc(C3CCC(C(F)(F)F)CC3)o2)CC1
InChIInChI=1S/C16H21F3N2O3/c17-16(18,19)12-7-5-10(6-8-12)14-21-20-13(24-14)9-1-3-11(4-2-9)15(22)23/h9-12H,1-8H2,(H,22,23)
InChIKeyWAACKDATOUHBIX-UHFFFAOYSA-N
MW346.35 g/mol
LogP4.26
Rot. Bonds3

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

4-[5-[4-(trifluoromethyl)cyclohexyl]-1,3,4-oxadiazol-2-yl]cyclohexane-1-carboxylic acid (PubChem CID 165399803) has the molecular formula C16H21F3N2O3 and a molecular weight of 346.35 g/mol. Its IUPAC name is 4-[5-[4-(trifluoromethyl)cyclohexyl]-1,3,4-oxadiazol-2-yl]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name4-[5-[4-(trifluoromethyl)cyclohexyl]-1,3,4-oxadiazol-2-yl]cyclohexane-1-carboxylic acid
PubChem CID165399803
Molecular FormulaC16H21F3N2O3
Molecular Weight346.35 g/mol
Exact Mass346.15
IUPAC Name4-[5-[4-(trifluoromethyl)cyclohexyl]-1,3,4-oxadiazol-2-yl]cyclohexane-1-carboxylic acid
SMILESO=C(O)C1CCC(c2nnc(C3CCC(C(F)(F)F)CC3)o2)CC1
InChIInChI=1S/C16H21F3N2O3/c17-16(18,19)12-7-5-10(6-8-12)14-21-20-13(24-14)9-1-3-11(4-2-9)15(22)23/h9-12H,1-8H2,(H,22,23)
InChIKeyWAACKDATOUHBIX-UHFFFAOYSA-N
XLogP4.26
TPSA76.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.35
LogP ≤ 54.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-[5-(3,3,3-Trifluoropropyl)-1,3,4-oxadiazol-2-yl]cyclohexane-1-carboxylic acid
CID 66677781
Methyl 4-[5-(3,3,3-trifluoropropyl)-1,3,4-oxadiazol-2-yl]cyclohexane-1-carboxylate
CID 66677958
trans-Methyl 4-(5-(2,2,2-trifluoroethyl)-1,3,4-oxadiazol-2-yl)cyclohexanecarboxylate
CID 66678019
4-[5-(2,2-Difluorocyclopropyl)-1,3,4-oxadiazol-2-yl]cyclohexane-1-carboxylic acid
CID 66678025
trans-Methyl 4-(5-(2,2-difluorocyclopropyl)-1,3,4-oxadiazol-2-yl)cyclohexanecarboxylate
CID 66678057
Methyl 4-[5-(2,3,3-trifluoropropyl)-1,3,4-oxadiazol-2-yl]cyclohexane-1-carboxylate
CID 143614611
2-(Difluoromethyl)-5-(4-methylcyclohexyl)-1,3,4-oxadiazole
CID 153456384
4-[5-(4,4-Difluorocyclohexyl)-1,3,4-oxadiazol-2-yl]cyclohexane-1-carboxylic acid
CID 165399680
Methyl 4-[5-[4-(trifluoromethyl)cyclohexyl]-1,3,4-oxadiazol-2-yl]cyclohexane-1-carboxylate
CID 165399728
Methyl 4-[5-(4,4-difluorocyclohexyl)-1,3,4-oxadiazol-2-yl]cyclohexane-1-carboxylate
CID 165399735
4-[5-[3-(Trifluoromethyl)cyclobutyl]-1,3,4-oxadiazol-2-yl]cyclohexane-1-carboxylic acid
CID 165399747
4-[5-[3-(Trifluoromethoxy)cyclobutyl]-1,3,4-oxadiazol-2-yl]cyclohexane-1-carboxylic acid
CID 165399780

Frequently Asked Questions

What is the IUPAC name of 4-[5-[4-(trifluoromethyl)cyclohexyl]-1,3,4-oxadiazol-2-yl]cyclohexane-1-carboxylic acid?
The IUPAC name of 4-[5-[4-(trifluoromethyl)cyclohexyl]-1,3,4-oxadiazol-2-yl]cyclohexane-1-carboxylic acid (CID 165399803) is 4-[5-[4-(trifluoromethyl)cyclohexyl]-1,3,4-oxadiazol-2-yl]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 4-[5-[4-(trifluoromethyl)cyclohexyl]-1,3,4-oxadiazol-2-yl]cyclohexane-1-carboxylic acid?
The canonical SMILES for 4-[5-[4-(trifluoromethyl)cyclohexyl]-1,3,4-oxadiazol-2-yl]cyclohexane-1-carboxylic acid is O=C(O)C1CCC(c2nnc(C3CCC(C(F)(F)F)CC3)o2)CC1.
What is the InChIKey of 4-[5-[4-(trifluoromethyl)cyclohexyl]-1,3,4-oxadiazol-2-yl]cyclohexane-1-carboxylic acid?
The InChIKey is WAACKDATOUHBIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21F3N2O3/c17-16(18,19)12-7-5-10(6-8-12)14-21-20-13(24-14)9-1-3-11(4-2-9)15(22)23/h9-12H,1-8H2,(H,22,23).
What are the key properties of 4-[5-[4-(trifluoromethyl)cyclohexyl]-1,3,4-oxadiazol-2-yl]cyclohexane-1-carboxylic acid?
4-[5-[4-(trifluoromethyl)cyclohexyl]-1,3,4-oxadiazol-2-yl]cyclohexane-1-carboxylic acid has a molecular weight of 346.35 g/mol, XLogP of 4.26, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-[4-(trifluoromethyl)cyclohexyl]-1,3,4-oxadiazol-2-yl]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 165399803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).