6-amino-N-[2-methyl-1-[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]propyl]hexanamide

C19H25F3N4O2 — CID 42792299

IUPAC6-amino-N-[2-methyl-1-[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]propyl]hexanamide
SMILESCC(C)C(NC(=O)CCCCCN)c1nc(-c2cccc(C(F)(F)F)c2)no1
InChIInChI=1S/C19H25F3N4O2/c1-12(2)16(24-15(27)9-4-3-5-10-23)18-25-17(26-28-18)13-7-6-8-14(11-13)19(20,21)22/h6-8,11-12,16H,3-5,9-10,23H2,1-2H3,(H,24,27)
InChIKeyVBXYHQBCTYTDQE-UHFFFAOYSA-N
MW398.43 g/mol
LogP4.09
Rot. Bonds9

About 6-amino-N-[2-methyl-1-[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]propyl]hexanamide

6-amino-N-[2-methyl-1-[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]propyl]hexanamide (PubChem CID 42792299) has the molecular formula C19H25F3N4O2 and a molecular weight of 398.43 g/mol. Its IUPAC name is 6-amino-N-[2-methyl-1-[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]propyl]hexanamide.

Molecular Properties

Compound Name6-amino-N-[2-methyl-1-[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]propyl]hexanamide
PubChem CID42792299
Molecular FormulaC19H25F3N4O2
Molecular Weight398.43 g/mol
Exact Mass398.19
IUPAC Name6-amino-N-[2-methyl-1-[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]propyl]hexanamide
SMILESCC(C)C(NC(=O)CCCCCN)c1nc(-c2cccc(C(F)(F)F)c2)no1
InChIInChI=1S/C19H25F3N4O2/c1-12(2)16(24-15(27)9-4-3-5-10-23)18-25-17(26-28-18)13-7-6-8-14(11-13)19(20,21)22/h6-8,11-12,16H,3-5,9-10,23H2,1-2H3,(H,24,27)
InChIKeyVBXYHQBCTYTDQE-UHFFFAOYSA-N
XLogP4.09
TPSA94.04 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.43
LogP ≤ 54.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-[(2S)-1-[[cyano(methyl)amino]-methylamino]-4-methyl-1-oxopentan-2-yl]-3-[[4-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]methyl]urea
CID 50994059
N-[(2R)-1-(dipropylamino)propan-2-yl]-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzamide
CID 71230790
(R)-N-(1-(benzyl(methyl)amino)propan-2-yl)-4-(5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl)benzamide
CID 71230992
N-[(2R)-1-[methyl(propan-2-yl)amino]propan-2-yl]-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzamide
CID 71230799
(2S,3S)-2-amino-3-{3-[2-(difluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl}-1-(pyrrolidin-1-yl)butan-1-one
CID 23645687
(2S,3S)-3-{4-[3-(5-cyclopropyl-1,2,4-oxadiazol-3-yl)phenyl]phenyl}-1-[(3S)-3-fluoropyrrolidin-1-yl]-1-oxobutan-2-aminium; 2,2,2-trifluoroacetate
CID 91895845
N-cyclopentyl-3-[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]propanamide
CID 1945989
N-cyclopentyl-4-[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]butanamide
CID 2983721
1-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]-L-prolinamide
CID 16189892
Cyclobutyl-[2-[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]methanone
CID 4240363
N-[(2R)-1-pyrrolidin-1-ylpropan-2-yl]-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzamide
CID 71230767
Hdac4-IN-1
CID 71230837

Frequently Asked Questions

What is the IUPAC name of 6-amino-N-[2-methyl-1-[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]propyl]hexanamide?
The IUPAC name of 6-amino-N-[2-methyl-1-[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]propyl]hexanamide (CID 42792299) is 6-amino-N-[2-methyl-1-[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]propyl]hexanamide.
What is the SMILES notation for 6-amino-N-[2-methyl-1-[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]propyl]hexanamide?
The canonical SMILES for 6-amino-N-[2-methyl-1-[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]propyl]hexanamide is CC(C)C(NC(=O)CCCCCN)c1nc(-c2cccc(C(F)(F)F)c2)no1.
What is the InChIKey of 6-amino-N-[2-methyl-1-[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]propyl]hexanamide?
The InChIKey is VBXYHQBCTYTDQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25F3N4O2/c1-12(2)16(24-15(27)9-4-3-5-10-23)18-25-17(26-28-18)13-7-6-8-14(11-13)19(20,21)22/h6-8,11-12,16H,3-5,9-10,23H2,1-2H3,(H,24,27).
What are the key properties of 6-amino-N-[2-methyl-1-[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]propyl]hexanamide?
6-amino-N-[2-methyl-1-[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]propyl]hexanamide has a molecular weight of 398.43 g/mol, XLogP of 4.09, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-amino-N-[2-methyl-1-[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]propyl]hexanamide is sourced from PubChem (CID 42792299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).