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5-[3-[[4-(hydroxymethyl)cyclohexyl]methylamino]-4-(trifluoromethyl)phenyl]-3H-1,3,4-oxadiazol-2-one

C17H20F3N3O3 — CID 156761045

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPAC5-[3-[[4-(hydroxymethyl)cyclohexyl]methylamino]-4-(trifluoromethyl)phenyl]-3H-1,3,4-oxadiazol-2-one
SMILESO=c1[nH]nc(-c2ccc(C(F)(F)F)c(NCC3CCC(CO)CC3)c2)o1
InChIInChI=1S/C17H20F3N3O3/c18-17(19,20)13-6-5-12(15-22-23-16(25)26-15)7-14(13)21-8-10-1-3-11(9-24)4-2-10/h5-7,10-11,21,24H,1-4,8-9H2,(H,23,25)
InChIKeyMAHAKMKUFLSVAW-UHFFFAOYSA-N
MW371.36 g/mol
LogP3.26
Rot. Bonds5

About 5-[3-[[4-(hydroxymethyl)cyclohexyl]methylamino]-4-(trifluoromethyl)phenyl]-3H-1,3,4-oxadiazol-2-one

5-[3-[[4-(hydroxymethyl)cyclohexyl]methylamino]-4-(trifluoromethyl)phenyl]-3H-1,3,4-oxadiazol-2-one (PubChem CID 156761045) has the molecular formula C17H20F3N3O3 and a molecular weight of 371.36 g/mol. Its IUPAC name is 5-[3-[[4-(hydroxymethyl)cyclohexyl]methylamino]-4-(trifluoromethyl)phenyl]-3H-1,3,4-oxadiazol-2-one.

Molecular Properties

Compound Name5-[3-[[4-(hydroxymethyl)cyclohexyl]methylamino]-4-(trifluoromethyl)phenyl]-3H-1,3,4-oxadiazol-2-one
PubChem CID156761045
Molecular FormulaC17H20F3N3O3
Molecular Weight371.36 g/mol
Exact Mass371.15
IUPAC Name5-[3-[[4-(hydroxymethyl)cyclohexyl]methylamino]-4-(trifluoromethyl)phenyl]-3H-1,3,4-oxadiazol-2-one
SMILESO=c1[nH]nc(-c2ccc(C(F)(F)F)c(NCC3CCC(CO)CC3)c2)o1
InChIInChI=1S/C17H20F3N3O3/c18-17(19,20)13-6-5-12(15-22-23-16(25)26-15)7-14(13)21-8-10-1-3-11(9-24)4-2-10/h5-7,10-11,21,24H,1-4,8-9H2,(H,23,25)
InChIKeyMAHAKMKUFLSVAW-UHFFFAOYSA-N
XLogP3.26
TPSA91.15 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.36
LogP ≤ 53.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 5-[3-[[4-(hydroxymethyl)cyclohexyl]methylamino]-4-(trifluoromethyl)phenyl]-3H-1,3,4-oxadiazol-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-[3-[[4-(hydroxymethyl)cyclohexyl]methylamino]-4-(trifluoromethyl)phenyl]-3H-1,3,4-oxadiazol-2-one?
The IUPAC name of 5-[3-[[4-(hydroxymethyl)cyclohexyl]methylamino]-4-(trifluoromethyl)phenyl]-3H-1,3,4-oxadiazol-2-one (CID 156761045) is 5-[3-[[4-(hydroxymethyl)cyclohexyl]methylamino]-4-(trifluoromethyl)phenyl]-3H-1,3,4-oxadiazol-2-one.
What is the SMILES notation for 5-[3-[[4-(hydroxymethyl)cyclohexyl]methylamino]-4-(trifluoromethyl)phenyl]-3H-1,3,4-oxadiazol-2-one?
The canonical SMILES for 5-[3-[[4-(hydroxymethyl)cyclohexyl]methylamino]-4-(trifluoromethyl)phenyl]-3H-1,3,4-oxadiazol-2-one is O=c1[nH]nc(-c2ccc(C(F)(F)F)c(NCC3CCC(CO)CC3)c2)o1.
What is the InChIKey of 5-[3-[[4-(hydroxymethyl)cyclohexyl]methylamino]-4-(trifluoromethyl)phenyl]-3H-1,3,4-oxadiazol-2-one?
The InChIKey is MAHAKMKUFLSVAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20F3N3O3/c18-17(19,20)13-6-5-12(15-22-23-16(25)26-15)7-14(13)21-8-10-1-3-11(9-24)4-2-10/h5-7,10-11,21,24H,1-4,8-9H2,(H,23,25).
What are the key properties of 5-[3-[[4-(hydroxymethyl)cyclohexyl]methylamino]-4-(trifluoromethyl)phenyl]-3H-1,3,4-oxadiazol-2-one?
5-[3-[[4-(hydroxymethyl)cyclohexyl]methylamino]-4-(trifluoromethyl)phenyl]-3H-1,3,4-oxadiazol-2-one has a molecular weight of 371.36 g/mol, XLogP of 3.26, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-[[4-(hydroxymethyl)cyclohexyl]methylamino]-4-(trifluoromethyl)phenyl]-3H-1,3,4-oxadiazol-2-one is sourced from PubChem (CID 156761045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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