(2,2,2-trifluoroacetyl) 3-methyl-4-[3-[3-[(pyridin-2-ylamino)methyl]phenyl]-1,2,4-oxadiazol-5-yl]butanoate

C21H19F3N4O4 — CID 87901990

IUPAC(2,2,2-trifluoroacetyl) 3-methyl-4-[3-[3-[(pyridin-2-ylamino)methyl]phenyl]-1,2,4-oxadiazol-5-yl]butanoate
SMILESCC(CC(=O)OC(=O)C(F)(F)F)Cc1nc(-c2cccc(CNc3ccccn3)c2)no1
InChIInChI=1S/C21H19F3N4O4/c1-13(10-18(29)31-20(30)21(22,23)24)9-17-27-19(28-32-17)15-6-4-5-14(11-15)12-26-16-7-2-3-8-25-16/h2-8,11,13H,9-10,12H2,1H3,(H,25,26)
InChIKeyXZLAYHFTFHSMKS-UHFFFAOYSA-N
MW448.40 g/mol
LogP3.94
Rot. Bonds8

About (2,2,2-trifluoroacetyl) 3-methyl-4-[3-[3-[(pyridin-2-ylamino)methyl]phenyl]-1,2,4-oxadiazol-5-yl]butanoate

(2,2,2-trifluoroacetyl) 3-methyl-4-[3-[3-[(pyridin-2-ylamino)methyl]phenyl]-1,2,4-oxadiazol-5-yl]butanoate (PubChem CID 87901990) has the molecular formula C21H19F3N4O4 and a molecular weight of 448.40 g/mol. Its IUPAC name is (2,2,2-trifluoroacetyl) 3-methyl-4-[3-[3-[(pyridin-2-ylamino)methyl]phenyl]-1,2,4-oxadiazol-5-yl]butanoate.

Molecular Properties

Compound Name(2,2,2-trifluoroacetyl) 3-methyl-4-[3-[3-[(pyridin-2-ylamino)methyl]phenyl]-1,2,4-oxadiazol-5-yl]butanoate
PubChem CID87901990
Molecular FormulaC21H19F3N4O4
Molecular Weight448.40 g/mol
Exact Mass448.14
IUPAC Name(2,2,2-trifluoroacetyl) 3-methyl-4-[3-[3-[(pyridin-2-ylamino)methyl]phenyl]-1,2,4-oxadiazol-5-yl]butanoate
SMILESCC(CC(=O)OC(=O)C(F)(F)F)Cc1nc(-c2cccc(CNc3ccccn3)c2)no1
InChIInChI=1S/C21H19F3N4O4/c1-13(10-18(29)31-20(30)21(22,23)24)9-17-27-19(28-32-17)15-6-4-5-14(11-15)12-26-16-7-2-3-8-25-16/h2-8,11,13H,9-10,12H2,1H3,(H,25,26)
InChIKeyXZLAYHFTFHSMKS-UHFFFAOYSA-N
XLogP3.94
TPSA107.21 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.40
LogP ≤ 53.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze (2,2,2-trifluoroacetyl) 3-methyl-4-[3-[3-[(pyridin-2-ylamino)methyl]phenyl]-1,2,4-oxadiazol-5-yl]butanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[2-[2-[[3-[3-(pyridin-2-ylamino)propoxy]phenyl]methyl]phenyl]acetyl] 2,2,2-trifluoroacetate
CID 87797398
N-methyl-1-[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]propan-2-amine
CID 63347519
4-hydroxybenzaldehyde;4-(hydroxymethyl)phenol;N'-hydroxy-4-(oxan-2-yloxymethyl)benzenecarboximidamide;methyl 4-[3-(4-formylphenyl)-1,2,4-oxadiazol-5-yl]-3-methylbutanoate;methyl 4-[3-[4-(hydroxymethyl)phenyl]-1,2,4-oxadiazol-5-yl]-3-methylbutanoate;methyl 3-methyl-4-[3-[4-(oxan-2-yloxymethyl)phenyl]-1,2,4-oxadiazol-5-yl]butanoate;bis(methyl 3-methyl-4-[3-[4-[(pyridin-2-ylamino)methyl]phenyl]-1,2,4-oxadiazol-5-yl]butanoate);4-(oxan-2-yloxymethyl)phenol
CID 172951765
3-[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]-2-methylpropan-1-amine
CID 81073510
3-[3-(4-propan-2-ylphenyl)-1,2,4-oxadiazol-5-yl]-N-pyridin-2-ylpropanamide
CID 31113619
1-[3-(3-fluorophenyl)-1,2,4-oxadiazol-5-yl]-3-methylbutan-2-ol
CID 63346038
(2,2,2-trifluoroacetyl) 3-[[(2S)-3-benzylsulfanyl-2-[5-(pyridin-2-ylamino)pentanoylamino]propanoyl]amino]-3-(4-phenylphenyl)propanoate
CID 87663480
4-[3-(3,4-dichlorophenyl)-1,2,4-oxadiazol-5-yl]-3-methylbutanoic acid
CID 81491827
3-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]-N-pyridin-2-ylpropanamide
CID 17354513
2-[3-(3-tert-butylphenyl)-1,2,4-oxadiazol-5-yl]ethanol
CID 68846646
(2,2,2-trifluoroacetyl) 3-(4-phenylphenyl)-3-[[2-[2-(pyridin-2-ylamino)propoxycarbonylamino]acetyl]amino]propanoate
CID 87900887
1,1,1-trifluoro-3-(3-pyridin-2-yl-1,2,4-oxadiazol-5-yl)propan-2-one
CID 63346832

Frequently Asked Questions

What is the IUPAC name of (2,2,2-trifluoroacetyl) 3-methyl-4-[3-[3-[(pyridin-2-ylamino)methyl]phenyl]-1,2,4-oxadiazol-5-yl]butanoate?
The IUPAC name of (2,2,2-trifluoroacetyl) 3-methyl-4-[3-[3-[(pyridin-2-ylamino)methyl]phenyl]-1,2,4-oxadiazol-5-yl]butanoate (CID 87901990) is (2,2,2-trifluoroacetyl) 3-methyl-4-[3-[3-[(pyridin-2-ylamino)methyl]phenyl]-1,2,4-oxadiazol-5-yl]butanoate.
What is the SMILES notation for (2,2,2-trifluoroacetyl) 3-methyl-4-[3-[3-[(pyridin-2-ylamino)methyl]phenyl]-1,2,4-oxadiazol-5-yl]butanoate?
The canonical SMILES for (2,2,2-trifluoroacetyl) 3-methyl-4-[3-[3-[(pyridin-2-ylamino)methyl]phenyl]-1,2,4-oxadiazol-5-yl]butanoate is CC(CC(=O)OC(=O)C(F)(F)F)Cc1nc(-c2cccc(CNc3ccccn3)c2)no1.
What is the InChIKey of (2,2,2-trifluoroacetyl) 3-methyl-4-[3-[3-[(pyridin-2-ylamino)methyl]phenyl]-1,2,4-oxadiazol-5-yl]butanoate?
The InChIKey is XZLAYHFTFHSMKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19F3N4O4/c1-13(10-18(29)31-20(30)21(22,23)24)9-17-27-19(28-32-17)15-6-4-5-14(11-15)12-26-16-7-2-3-8-25-16/h2-8,11,13H,9-10,12H2,1H3,(H,25,26).
What are the key properties of (2,2,2-trifluoroacetyl) 3-methyl-4-[3-[3-[(pyridin-2-ylamino)methyl]phenyl]-1,2,4-oxadiazol-5-yl]butanoate?
(2,2,2-trifluoroacetyl) 3-methyl-4-[3-[3-[(pyridin-2-ylamino)methyl]phenyl]-1,2,4-oxadiazol-5-yl]butanoate has a molecular weight of 448.40 g/mol, XLogP of 3.94, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2,2,2-trifluoroacetyl) 3-methyl-4-[3-[3-[(pyridin-2-ylamino)methyl]phenyl]-1,2,4-oxadiazol-5-yl]butanoate is sourced from PubChem (CID 87901990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).