3-[methyl-[[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]amino]-4-piperidin-1-ylcyclobut-3-ene-1,2-dione

C20H19F3N4O3 — CID 158569732

IUPAC3-[methyl-[[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]amino]-4-piperidin-1-ylcyclobut-3-ene-1,2-dione
SMILESCN(Cc1ccc(-c2noc(C(F)(F)F)n2)cc1)c1c(N2CCCCC2)c(=O)c1=O
InChIInChI=1S/C20H19F3N4O3/c1-26(14-15(17(29)16(14)28)27-9-3-2-4-10-27)11-12-5-7-13(8-6-12)18-24-19(30-25-18)20(21,22)23/h5-8H,2-4,9-11H2,1H3
InChIKeyHRXVFJOODADHBI-UHFFFAOYSA-N
MW420.39 g/mol
LogP2.98
Rot. Bonds5

About 3-[methyl-[[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]amino]-4-piperidin-1-ylcyclobut-3-ene-1,2-dione

3-[methyl-[[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]amino]-4-piperidin-1-ylcyclobut-3-ene-1,2-dione (PubChem CID 158569732) has the molecular formula C20H19F3N4O3 and a molecular weight of 420.39 g/mol. Its IUPAC name is 3-[methyl-[[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]amino]-4-piperidin-1-ylcyclobut-3-ene-1,2-dione.

Molecular Properties

Compound Name3-[methyl-[[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]amino]-4-piperidin-1-ylcyclobut-3-ene-1,2-dione
PubChem CID158569732
Molecular FormulaC20H19F3N4O3
Molecular Weight420.39 g/mol
Exact Mass420.14
IUPAC Name3-[methyl-[[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]amino]-4-piperidin-1-ylcyclobut-3-ene-1,2-dione
SMILESCN(Cc1ccc(-c2noc(C(F)(F)F)n2)cc1)c1c(N2CCCCC2)c(=O)c1=O
InChIInChI=1S/C20H19F3N4O3/c1-26(14-15(17(29)16(14)28)27-9-3-2-4-10-27)11-12-5-7-13(8-6-12)18-24-19(30-25-18)20(21,22)23/h5-8H,2-4,9-11H2,1H3
InChIKeyHRXVFJOODADHBI-UHFFFAOYSA-N
XLogP2.98
TPSA79.54 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.39
LogP ≤ 52.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

N-methyl-N-[[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]methanesulfonamide
CID 147615340
3-[[4-[5-[chloro(difluoro)methyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl-methylamino]-4-(2-methoxyethylamino)cyclobut-3-ene-1,2-dione
CID 155191964
2-(2,2-dimethylhydrazinyl)-N-methyl-2-oxo-N-[[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]acetamide
CID 129304923
1-ethoxy-1-[[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]urea
CID 153399218
N-ethyl-N-[[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]cyclopentanecarboxamide
CID 155768428
3-[[3-fluoro-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methylamino]-4-pyrrolidin-1-ylcyclobut-3-ene-1,2-dione
CID 159219757
N-cyclopropyl-2,2-dimethyl-N-[[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]propanamide
CID 155768332
4-piperidin-1-yl-1-[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]butan-2-one
CID 159688802
1-cyclobutyl-3-ethyl-1-methyl-3-[[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]urea
CID 146521164
azepan-1-yl-[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methanone
CID 86777416
N-ethyl-2-oxo-N-[[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]butanamide
CID 137366881
3-[[4-[5-[chloro(difluoro)methyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl-methylamino]-4-(1,2,4-oxadiazol-3-ylmethylamino)cyclobut-3-ene-1,2-dione
CID 155192282

Frequently Asked Questions

What is the IUPAC name of 3-[methyl-[[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]amino]-4-piperidin-1-ylcyclobut-3-ene-1,2-dione?
The IUPAC name of 3-[methyl-[[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]amino]-4-piperidin-1-ylcyclobut-3-ene-1,2-dione (CID 158569732) is 3-[methyl-[[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]amino]-4-piperidin-1-ylcyclobut-3-ene-1,2-dione.
What is the SMILES notation for 3-[methyl-[[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]amino]-4-piperidin-1-ylcyclobut-3-ene-1,2-dione?
The canonical SMILES for 3-[methyl-[[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]amino]-4-piperidin-1-ylcyclobut-3-ene-1,2-dione is CN(Cc1ccc(-c2noc(C(F)(F)F)n2)cc1)c1c(N2CCCCC2)c(=O)c1=O.
What is the InChIKey of 3-[methyl-[[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]amino]-4-piperidin-1-ylcyclobut-3-ene-1,2-dione?
The InChIKey is HRXVFJOODADHBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19F3N4O3/c1-26(14-15(17(29)16(14)28)27-9-3-2-4-10-27)11-12-5-7-13(8-6-12)18-24-19(30-25-18)20(21,22)23/h5-8H,2-4,9-11H2,1H3.
What are the key properties of 3-[methyl-[[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]amino]-4-piperidin-1-ylcyclobut-3-ene-1,2-dione?
3-[methyl-[[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]amino]-4-piperidin-1-ylcyclobut-3-ene-1,2-dione has a molecular weight of 420.39 g/mol, XLogP of 2.98, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[methyl-[[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]amino]-4-piperidin-1-ylcyclobut-3-ene-1,2-dione is sourced from PubChem (CID 158569732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).