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

C17H23F3N2O3 — CID 165399728

IUPACmethyl 4-[5-[4-(trifluoromethyl)cyclohexyl]-1,3,4-oxadiazol-2-yl]cyclohexane-1-carboxylate
SMILESCOC(=O)C1CCC(c2nnc(C3CCC(C(F)(F)F)CC3)o2)CC1
InChIInChI=1S/C17H23F3N2O3/c1-24-16(23)12-4-2-10(3-5-12)14-21-22-15(25-14)11-6-8-13(9-7-11)17(18,19)20/h10-13H,2-9H2,1H3
InChIKeyACWILNFJAFCOTP-UHFFFAOYSA-N
MW360.38 g/mol
LogP4.35
Rot. Bonds3

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

methyl 4-[5-[4-(trifluoromethyl)cyclohexyl]-1,3,4-oxadiazol-2-yl]cyclohexane-1-carboxylate (PubChem CID 165399728) has the molecular formula C17H23F3N2O3 and a molecular weight of 360.38 g/mol. Its IUPAC name is methyl 4-[5-[4-(trifluoromethyl)cyclohexyl]-1,3,4-oxadiazol-2-yl]cyclohexane-1-carboxylate.

Molecular Properties

Compound Namemethyl 4-[5-[4-(trifluoromethyl)cyclohexyl]-1,3,4-oxadiazol-2-yl]cyclohexane-1-carboxylate
PubChem CID165399728
Molecular FormulaC17H23F3N2O3
Molecular Weight360.38 g/mol
Exact Mass360.17
IUPAC Namemethyl 4-[5-[4-(trifluoromethyl)cyclohexyl]-1,3,4-oxadiazol-2-yl]cyclohexane-1-carboxylate
SMILESCOC(=O)C1CCC(c2nnc(C3CCC(C(F)(F)F)CC3)o2)CC1
InChIInChI=1S/C17H23F3N2O3/c1-24-16(23)12-4-2-10(3-5-12)14-21-22-15(25-14)11-6-8-13(9-7-11)17(18,19)20/h10-13H,2-9H2,1H3
InChIKeyACWILNFJAFCOTP-UHFFFAOYSA-N
XLogP4.35
TPSA65.22 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.38
LogP ≤ 54.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[5-[4-(trifluoromethyl)cyclohexyl]-1,3,4-oxadiazol-2-yl]cyclohexane-1-carboxylate?
The IUPAC name of methyl 4-[5-[4-(trifluoromethyl)cyclohexyl]-1,3,4-oxadiazol-2-yl]cyclohexane-1-carboxylate (CID 165399728) is methyl 4-[5-[4-(trifluoromethyl)cyclohexyl]-1,3,4-oxadiazol-2-yl]cyclohexane-1-carboxylate.
What is the SMILES notation for methyl 4-[5-[4-(trifluoromethyl)cyclohexyl]-1,3,4-oxadiazol-2-yl]cyclohexane-1-carboxylate?
The canonical SMILES for methyl 4-[5-[4-(trifluoromethyl)cyclohexyl]-1,3,4-oxadiazol-2-yl]cyclohexane-1-carboxylate is COC(=O)C1CCC(c2nnc(C3CCC(C(F)(F)F)CC3)o2)CC1.
What is the InChIKey of methyl 4-[5-[4-(trifluoromethyl)cyclohexyl]-1,3,4-oxadiazol-2-yl]cyclohexane-1-carboxylate?
The InChIKey is ACWILNFJAFCOTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23F3N2O3/c1-24-16(23)12-4-2-10(3-5-12)14-21-22-15(25-14)11-6-8-13(9-7-11)17(18,19)20/h10-13H,2-9H2,1H3.
What are the key properties of methyl 4-[5-[4-(trifluoromethyl)cyclohexyl]-1,3,4-oxadiazol-2-yl]cyclohexane-1-carboxylate?
methyl 4-[5-[4-(trifluoromethyl)cyclohexyl]-1,3,4-oxadiazol-2-yl]cyclohexane-1-carboxylate has a molecular weight of 360.38 g/mol, XLogP of 4.35, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[5-[4-(trifluoromethyl)cyclohexyl]-1,3,4-oxadiazol-2-yl]cyclohexane-1-carboxylate is sourced from PubChem (CID 165399728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).