N-propan-2-yl-4-[7-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]heptanoylamino]benzamide

C20H25F3N4O3 — CID 167308930

IUPACN-propan-2-yl-4-[7-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]heptanoylamino]benzamide
SMILESCC(C)NC(=O)c1ccc(NC(=O)CCCCCCc2noc(C(F)(F)F)n2)cc1
InChIInChI=1S/C20H25F3N4O3/c1-13(2)24-18(29)14-9-11-15(12-10-14)25-17(28)8-6-4-3-5-7-16-26-19(30-27-16)20(21,22)23/h9-13H,3-8H2,1-2H3,(H,24,29)(H,25,28)
InChIKeyPAFIWOHLQTYHSP-UHFFFAOYSA-N
MW426.44 g/mol
LogP4.36
Rot. Bonds10

About N-propan-2-yl-4-[7-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]heptanoylamino]benzamide

N-propan-2-yl-4-[7-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]heptanoylamino]benzamide (PubChem CID 167308930) has the molecular formula C20H25F3N4O3 and a molecular weight of 426.44 g/mol. Its IUPAC name is N-propan-2-yl-4-[7-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]heptanoylamino]benzamide.

Molecular Properties

Compound NameN-propan-2-yl-4-[7-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]heptanoylamino]benzamide
PubChem CID167308930
Molecular FormulaC20H25F3N4O3
Molecular Weight426.44 g/mol
Exact Mass426.19
IUPAC NameN-propan-2-yl-4-[7-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]heptanoylamino]benzamide
SMILESCC(C)NC(=O)c1ccc(NC(=O)CCCCCCc2noc(C(F)(F)F)n2)cc1
InChIInChI=1S/C20H25F3N4O3/c1-13(2)24-18(29)14-9-11-15(12-10-14)25-17(28)8-6-4-3-5-7-16-26-19(30-27-16)20(21,22)23/h9-13H,3-8H2,1-2H3,(H,24,29)(H,25,28)
InChIKeyPAFIWOHLQTYHSP-UHFFFAOYSA-N
XLogP4.36
TPSA97.12 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.44
LogP ≤ 54.36
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

S-sulfanyl N-methyl-N-[4-[7-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]heptanoylamino]phenyl]carbamothioate
CID 167309149
N-(3-methoxyphenyl)-5-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]pentanamide
CID 71558109
4-(5-hydroxypentanoylamino)-N-propan-2-ylbenzamide
CID 79199156
methyl 5-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]pentanoate
CID 166977468
7-amino-N-[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]heptanamide
CID 119767457
4-(5-aminohexanoylamino)-N-propan-2-ylbenzamide
CID 82849341
4-amino-N-[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]pentanamide
CID 120561997
N,N'-bis[4-(butan-2-ylcarbamoyl)phenyl]decanediamide
CID 17201350
N-(4-fluorophenyl)-2,2-dimethyl-6-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]hexanamide
CID 71559173
4-(3-aminopropanoylamino)-N-propan-2-ylbenzamide;hydrochloride
CID 119298478
4-[5-(2-fluoropropan-2-yl)-1,2,4-oxadiazol-3-yl]-N-propan-2-ylbenzamide
CID 138667689
4-[(2-chloroacetyl)amino]-N-propan-2-ylbenzamide
CID 16640627

Frequently Asked Questions

What is the IUPAC name of N-propan-2-yl-4-[7-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]heptanoylamino]benzamide?
The IUPAC name of N-propan-2-yl-4-[7-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]heptanoylamino]benzamide (CID 167308930) is N-propan-2-yl-4-[7-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]heptanoylamino]benzamide.
What is the SMILES notation for N-propan-2-yl-4-[7-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]heptanoylamino]benzamide?
The canonical SMILES for N-propan-2-yl-4-[7-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]heptanoylamino]benzamide is CC(C)NC(=O)c1ccc(NC(=O)CCCCCCc2noc(C(F)(F)F)n2)cc1.
What is the InChIKey of N-propan-2-yl-4-[7-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]heptanoylamino]benzamide?
The InChIKey is PAFIWOHLQTYHSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25F3N4O3/c1-13(2)24-18(29)14-9-11-15(12-10-14)25-17(28)8-6-4-3-5-7-16-26-19(30-27-16)20(21,22)23/h9-13H,3-8H2,1-2H3,(H,24,29)(H,25,28).
What are the key properties of N-propan-2-yl-4-[7-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]heptanoylamino]benzamide?
N-propan-2-yl-4-[7-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]heptanoylamino]benzamide has a molecular weight of 426.44 g/mol, XLogP of 4.36, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-propan-2-yl-4-[7-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]heptanoylamino]benzamide is sourced from PubChem (CID 167308930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).