N-[2-[3-(aminomethyl)phenyl]-1-[5-[3-(trifluoromethoxy)phenyl]-1,3,4-oxadiazol-2-yl]ethyl]cyclohexanecarboxamide

C25H27F3N4O3 — CID 154988206

IUPACN-[2-[3-(aminomethyl)phenyl]-1-[5-[3-(trifluoromethoxy)phenyl]-1,3,4-oxadiazol-2-yl]ethyl]cyclohexanecarboxamide
SMILESNCc1cccc(CC(NC(=O)C2CCCCC2)c2nnc(-c3cccc(OC(F)(F)F)c3)o2)c1
InChIInChI=1S/C25H27F3N4O3/c26-25(27,28)35-20-11-5-10-19(14-20)23-31-32-24(34-23)21(13-16-6-4-7-17(12-16)15-29)30-22(33)18-8-2-1-3-9-18/h4-7,10-12,14,18,21H,1-3,8-9,13,15,29H2,(H,30,33)
InChIKeyPISYRLWPDYTGGA-UHFFFAOYSA-N
MW488.51 g/mol
LogP5.07
Rot. Bonds8

About N-[2-[3-(aminomethyl)phenyl]-1-[5-[3-(trifluoromethoxy)phenyl]-1,3,4-oxadiazol-2-yl]ethyl]cyclohexanecarboxamide

N-[2-[3-(aminomethyl)phenyl]-1-[5-[3-(trifluoromethoxy)phenyl]-1,3,4-oxadiazol-2-yl]ethyl]cyclohexanecarboxamide (PubChem CID 154988206) has the molecular formula C25H27F3N4O3 and a molecular weight of 488.51 g/mol. Its IUPAC name is N-[2-[3-(aminomethyl)phenyl]-1-[5-[3-(trifluoromethoxy)phenyl]-1,3,4-oxadiazol-2-yl]ethyl]cyclohexanecarboxamide.

Molecular Properties

Compound NameN-[2-[3-(aminomethyl)phenyl]-1-[5-[3-(trifluoromethoxy)phenyl]-1,3,4-oxadiazol-2-yl]ethyl]cyclohexanecarboxamide
PubChem CID154988206
Molecular FormulaC25H27F3N4O3
Molecular Weight488.51 g/mol
Exact Mass488.20
IUPAC NameN-[2-[3-(aminomethyl)phenyl]-1-[5-[3-(trifluoromethoxy)phenyl]-1,3,4-oxadiazol-2-yl]ethyl]cyclohexanecarboxamide
SMILESNCc1cccc(CC(NC(=O)C2CCCCC2)c2nnc(-c3cccc(OC(F)(F)F)c3)o2)c1
InChIInChI=1S/C25H27F3N4O3/c26-25(27,28)35-20-11-5-10-19(14-20)23-31-32-24(34-23)21(13-16-6-4-7-17(12-16)15-29)30-22(33)18-8-2-1-3-9-18/h4-7,10-12,14,18,21H,1-3,8-9,13,15,29H2,(H,30,33)
InChIKeyPISYRLWPDYTGGA-UHFFFAOYSA-N
XLogP5.07
TPSA103.27 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.51
LogP ≤ 55.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[2-[3-(aminomethyl)phenyl]-1-[5-[3-(trifluoromethoxy)phenyl]-1,3,4-oxadiazol-2-yl]ethyl]cyclohexanecarboxamide?
The IUPAC name of N-[2-[3-(aminomethyl)phenyl]-1-[5-[3-(trifluoromethoxy)phenyl]-1,3,4-oxadiazol-2-yl]ethyl]cyclohexanecarboxamide (CID 154988206) is N-[2-[3-(aminomethyl)phenyl]-1-[5-[3-(trifluoromethoxy)phenyl]-1,3,4-oxadiazol-2-yl]ethyl]cyclohexanecarboxamide.
What is the SMILES notation for N-[2-[3-(aminomethyl)phenyl]-1-[5-[3-(trifluoromethoxy)phenyl]-1,3,4-oxadiazol-2-yl]ethyl]cyclohexanecarboxamide?
The canonical SMILES for N-[2-[3-(aminomethyl)phenyl]-1-[5-[3-(trifluoromethoxy)phenyl]-1,3,4-oxadiazol-2-yl]ethyl]cyclohexanecarboxamide is NCc1cccc(CC(NC(=O)C2CCCCC2)c2nnc(-c3cccc(OC(F)(F)F)c3)o2)c1.
What is the InChIKey of N-[2-[3-(aminomethyl)phenyl]-1-[5-[3-(trifluoromethoxy)phenyl]-1,3,4-oxadiazol-2-yl]ethyl]cyclohexanecarboxamide?
The InChIKey is PISYRLWPDYTGGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27F3N4O3/c26-25(27,28)35-20-11-5-10-19(14-20)23-31-32-24(34-23)21(13-16-6-4-7-17(12-16)15-29)30-22(33)18-8-2-1-3-9-18/h4-7,10-12,14,18,21H,1-3,8-9,13,15,29H2,(H,30,33).
What are the key properties of N-[2-[3-(aminomethyl)phenyl]-1-[5-[3-(trifluoromethoxy)phenyl]-1,3,4-oxadiazol-2-yl]ethyl]cyclohexanecarboxamide?
N-[2-[3-(aminomethyl)phenyl]-1-[5-[3-(trifluoromethoxy)phenyl]-1,3,4-oxadiazol-2-yl]ethyl]cyclohexanecarboxamide has a molecular weight of 488.51 g/mol, XLogP of 5.07, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[3-(aminomethyl)phenyl]-1-[5-[3-(trifluoromethoxy)phenyl]-1,3,4-oxadiazol-2-yl]ethyl]cyclohexanecarboxamide is sourced from PubChem (CID 154988206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).