5-[3-[(4-aminocyclohexyl)methoxy]-4-(trifluoromethyl)phenyl]-3H-1,3,4-oxadiazol-2-one

C16H18F3N3O3 — CID 156761044

IUPAC5-[3-[(4-aminocyclohexyl)methoxy]-4-(trifluoromethyl)phenyl]-3H-1,3,4-oxadiazol-2-one
SMILESNC1CCC(COc2cc(-c3n[nH]c(=O)o3)ccc2C(F)(F)F)CC1
InChIInChI=1S/C16H18F3N3O3/c17-16(18,19)12-6-3-10(14-21-22-15(23)25-14)7-13(12)24-8-9-1-4-11(20)5-2-9/h3,6-7,9,11H,1-2,4-5,8,20H2,(H,22,23)
InChIKeyKGIJQUIYJMAQRL-UHFFFAOYSA-N
MW357.33 g/mol
LogP2.94
Rot. Bonds4

About 5-[3-[(4-aminocyclohexyl)methoxy]-4-(trifluoromethyl)phenyl]-3H-1,3,4-oxadiazol-2-one

5-[3-[(4-aminocyclohexyl)methoxy]-4-(trifluoromethyl)phenyl]-3H-1,3,4-oxadiazol-2-one (PubChem CID 156761044) has the molecular formula C16H18F3N3O3 and a molecular weight of 357.33 g/mol. Its IUPAC name is 5-[3-[(4-aminocyclohexyl)methoxy]-4-(trifluoromethyl)phenyl]-3H-1,3,4-oxadiazol-2-one.

Molecular Properties

Compound Name5-[3-[(4-aminocyclohexyl)methoxy]-4-(trifluoromethyl)phenyl]-3H-1,3,4-oxadiazol-2-one
PubChem CID156761044
Molecular FormulaC16H18F3N3O3
Molecular Weight357.33 g/mol
Exact Mass357.13
IUPAC Name5-[3-[(4-aminocyclohexyl)methoxy]-4-(trifluoromethyl)phenyl]-3H-1,3,4-oxadiazol-2-one
SMILESNC1CCC(COc2cc(-c3n[nH]c(=O)o3)ccc2C(F)(F)F)CC1
InChIInChI=1S/C16H18F3N3O3/c17-16(18,19)12-6-3-10(14-21-22-15(23)25-14)7-13(12)24-8-9-1-4-11(20)5-2-9/h3,6-7,9,11H,1-2,4-5,8,20H2,(H,22,23)
InChIKeyKGIJQUIYJMAQRL-UHFFFAOYSA-N
XLogP2.94
TPSA94.14 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.33
LogP ≤ 52.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

5-[3-[2-(4-aminocyclohexyl)ethyl]-4-(trifluoromethyl)phenyl]-3H-1,3,4-oxadiazol-2-one;hydrochloride
CID 156761125
5-[3-[(4-aminocyclohexyl)methyl-methylamino]-4-(trifluoromethyl)phenyl]-3H-1,3,4-oxadiazol-2-one;hydrochloride
CID 156761229
5-[3-[[4-(hydroxymethyl)cyclohexyl]methylamino]-4-(trifluoromethyl)phenyl]-3H-1,3,4-oxadiazol-2-one
CID 156761045
5-[4-(trifluoromethyl)-3-[(2,2,2-trifluoro-1-piperidin-4-ylethyl)amino]phenyl]-3H-1,3,4-oxadiazol-2-one;hydrochloride
CID 166745483
5-[3-[[(1S)-1-[(1R,5S)-3-azabicyclo[3.2.1]octan-8-yl]ethyl]amino]-4-(trifluoromethyl)phenyl]-3H-1,3,4-oxadiazol-2-one
CID 166745475
1-[3-(cyclopropylmethoxy)-4-(trifluoromethyl)phenyl]propan-1-one
CID 161120964
1-[3-(cyclopropylmethoxy)-4-(trifluoromethyl)phenyl]ethanamine;hydrochloride
CID 134541503
5-[3-[[(1S)-1-[4-(2-hydroxyethylamino)cyclohexyl]ethyl]amino]-4-(trifluoromethyl)phenyl]-3H-1,3,4-oxadiazol-2-one
CID 156761221
(1S)-1-[3-(cyclopropylmethoxy)-4-(trifluoromethyl)phenyl]-N-methylethanamine
CID 134558220
[2-[2-[5-(2-oxo-3H-1,3,4-oxadiazol-5-yl)-2-(trifluoromethyl)phenyl]ethyl]-1,3-dioxan-5-yl]carbamic acid
CID 166745773
1-(cyclopropylmethoxy)-4-nitro-2-(trifluoromethyl)benzene
CID 10563340
4-[(2S)-but-3-en-2-yl]-2-(cyclopropylmethoxy)-1-(trifluoromethyl)benzene
CID 146228264

Frequently Asked Questions

What is the IUPAC name of 5-[3-[(4-aminocyclohexyl)methoxy]-4-(trifluoromethyl)phenyl]-3H-1,3,4-oxadiazol-2-one?
The IUPAC name of 5-[3-[(4-aminocyclohexyl)methoxy]-4-(trifluoromethyl)phenyl]-3H-1,3,4-oxadiazol-2-one (CID 156761044) is 5-[3-[(4-aminocyclohexyl)methoxy]-4-(trifluoromethyl)phenyl]-3H-1,3,4-oxadiazol-2-one.
What is the SMILES notation for 5-[3-[(4-aminocyclohexyl)methoxy]-4-(trifluoromethyl)phenyl]-3H-1,3,4-oxadiazol-2-one?
The canonical SMILES for 5-[3-[(4-aminocyclohexyl)methoxy]-4-(trifluoromethyl)phenyl]-3H-1,3,4-oxadiazol-2-one is NC1CCC(COc2cc(-c3n[nH]c(=O)o3)ccc2C(F)(F)F)CC1.
What is the InChIKey of 5-[3-[(4-aminocyclohexyl)methoxy]-4-(trifluoromethyl)phenyl]-3H-1,3,4-oxadiazol-2-one?
The InChIKey is KGIJQUIYJMAQRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18F3N3O3/c17-16(18,19)12-6-3-10(14-21-22-15(23)25-14)7-13(12)24-8-9-1-4-11(20)5-2-9/h3,6-7,9,11H,1-2,4-5,8,20H2,(H,22,23).
What are the key properties of 5-[3-[(4-aminocyclohexyl)methoxy]-4-(trifluoromethyl)phenyl]-3H-1,3,4-oxadiazol-2-one?
5-[3-[(4-aminocyclohexyl)methoxy]-4-(trifluoromethyl)phenyl]-3H-1,3,4-oxadiazol-2-one has a molecular weight of 357.33 g/mol, XLogP of 2.94, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-[(4-aminocyclohexyl)methoxy]-4-(trifluoromethyl)phenyl]-3H-1,3,4-oxadiazol-2-one is sourced from PubChem (CID 156761044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).