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5-[3-[(4-aminocyclohexyl)methyl-methylamino]-4-(trifluoromethyl)phenyl]-3H-1,3,4-oxadiazol-2-one;hydrochloride

C17H22ClF3N4O2 — CID 156761229

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

IUPAC5-[3-[(4-aminocyclohexyl)methyl-methylamino]-4-(trifluoromethyl)phenyl]-3H-1,3,4-oxadiazol-2-one;hydrochloride
SMILESCN(CC1CCC(N)CC1)c1cc(-c2n[nH]c(=O)o2)ccc1C(F)(F)F.Cl
InChIInChI=1S/C17H21F3N4O2.ClH/c1-24(9-10-2-5-12(21)6-3-10)14-8-11(15-22-23-16(25)26-15)4-7-13(14)17(18,19)20;/h4,7-8,10,12H,2-3,5-6,9,21H2,1H3,(H,23,25);1H
InChIKeyCCNFRIAVCAZSSU-UHFFFAOYSA-N
MW406.84 g/mol
LogP3.42
Rot. Bonds4

About 5-[3-[(4-aminocyclohexyl)methyl-methylamino]-4-(trifluoromethyl)phenyl]-3H-1,3,4-oxadiazol-2-one;hydrochloride

5-[3-[(4-aminocyclohexyl)methyl-methylamino]-4-(trifluoromethyl)phenyl]-3H-1,3,4-oxadiazol-2-one;hydrochloride (PubChem CID 156761229) has the molecular formula C17H22ClF3N4O2 and a molecular weight of 406.84 g/mol. Its IUPAC name is 5-[3-[(4-aminocyclohexyl)methyl-methylamino]-4-(trifluoromethyl)phenyl]-3H-1,3,4-oxadiazol-2-one;hydrochloride.

Molecular Properties

Compound Name5-[3-[(4-aminocyclohexyl)methyl-methylamino]-4-(trifluoromethyl)phenyl]-3H-1,3,4-oxadiazol-2-one;hydrochloride
PubChem CID156761229
Molecular FormulaC17H22ClF3N4O2
Molecular Weight406.84 g/mol
Exact Mass406.14
IUPAC Name5-[3-[(4-aminocyclohexyl)methyl-methylamino]-4-(trifluoromethyl)phenyl]-3H-1,3,4-oxadiazol-2-one;hydrochloride
SMILESCN(CC1CCC(N)CC1)c1cc(-c2n[nH]c(=O)o2)ccc1C(F)(F)F.Cl
InChIInChI=1S/C17H21F3N4O2.ClH/c1-24(9-10-2-5-12(21)6-3-10)14-8-11(15-22-23-16(25)26-15)4-7-13(14)17(18,19)20;/h4,7-8,10,12H,2-3,5-6,9,21H2,1H3,(H,23,25);1H
InChIKeyCCNFRIAVCAZSSU-UHFFFAOYSA-N
XLogP3.42
TPSA88.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.84
LogP ≤ 53.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-[3-[(4-aminocyclohexyl)methyl-methylamino]-4-(trifluoromethyl)phenyl]-3H-1,3,4-oxadiazol-2-one;hydrochloride?
The IUPAC name of 5-[3-[(4-aminocyclohexyl)methyl-methylamino]-4-(trifluoromethyl)phenyl]-3H-1,3,4-oxadiazol-2-one;hydrochloride (CID 156761229) is 5-[3-[(4-aminocyclohexyl)methyl-methylamino]-4-(trifluoromethyl)phenyl]-3H-1,3,4-oxadiazol-2-one;hydrochloride.
What is the SMILES notation for 5-[3-[(4-aminocyclohexyl)methyl-methylamino]-4-(trifluoromethyl)phenyl]-3H-1,3,4-oxadiazol-2-one;hydrochloride?
The canonical SMILES for 5-[3-[(4-aminocyclohexyl)methyl-methylamino]-4-(trifluoromethyl)phenyl]-3H-1,3,4-oxadiazol-2-one;hydrochloride is CN(CC1CCC(N)CC1)c1cc(-c2n[nH]c(=O)o2)ccc1C(F)(F)F.Cl.
What is the InChIKey of 5-[3-[(4-aminocyclohexyl)methyl-methylamino]-4-(trifluoromethyl)phenyl]-3H-1,3,4-oxadiazol-2-one;hydrochloride?
The InChIKey is CCNFRIAVCAZSSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21F3N4O2.ClH/c1-24(9-10-2-5-12(21)6-3-10)14-8-11(15-22-23-16(25)26-15)4-7-13(14)17(18,19)20;/h4,7-8,10,12H,2-3,5-6,9,21H2,1H3,(H,23,25);1H.
What are the key properties of 5-[3-[(4-aminocyclohexyl)methyl-methylamino]-4-(trifluoromethyl)phenyl]-3H-1,3,4-oxadiazol-2-one;hydrochloride?
5-[3-[(4-aminocyclohexyl)methyl-methylamino]-4-(trifluoromethyl)phenyl]-3H-1,3,4-oxadiazol-2-one;hydrochloride has a molecular weight of 406.84 g/mol, XLogP of 3.42, 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)methyl-methylamino]-4-(trifluoromethyl)phenyl]-3H-1,3,4-oxadiazol-2-one;hydrochloride is sourced from PubChem (CID 156761229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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