2-[[3,5-bis(trifluoromethyl)phenyl]carbamoyl-prop-2-enylamino]-N-(5-methyl-1,2-oxazol-3-yl)acetamide

C18H16F6N4O3 — CID 42770429

IUPAC2-[[3,5-bis(trifluoromethyl)phenyl]carbamoyl-prop-2-enylamino]-N-(5-methyl-1,2-oxazol-3-yl)acetamide
SMILESC=CCN(CC(=O)Nc1cc(C)on1)C(=O)Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C18H16F6N4O3/c1-3-4-28(9-15(29)26-14-5-10(2)31-27-14)16(30)25-13-7-11(17(19,20)21)6-12(8-13)18(22,23)24/h3,5-8H,1,4,9H2,2H3,(H,25,30)(H,26,27,29)
InChIKeyTWLWAAOTMPKACL-UHFFFAOYSA-N
MW450.34 g/mol
LogP4.68
Rot. Bonds6

About 2-[[3,5-bis(trifluoromethyl)phenyl]carbamoyl-prop-2-enylamino]-N-(5-methyl-1,2-oxazol-3-yl)acetamide

2-[[3,5-bis(trifluoromethyl)phenyl]carbamoyl-prop-2-enylamino]-N-(5-methyl-1,2-oxazol-3-yl)acetamide (PubChem CID 42770429) has the molecular formula C18H16F6N4O3 and a molecular weight of 450.34 g/mol. Its IUPAC name is 2-[[3,5-bis(trifluoromethyl)phenyl]carbamoyl-prop-2-enylamino]-N-(5-methyl-1,2-oxazol-3-yl)acetamide.

Molecular Properties

Compound Name2-[[3,5-bis(trifluoromethyl)phenyl]carbamoyl-prop-2-enylamino]-N-(5-methyl-1,2-oxazol-3-yl)acetamide
PubChem CID42770429
Molecular FormulaC18H16F6N4O3
Molecular Weight450.34 g/mol
Exact Mass450.11
IUPAC Name2-[[3,5-bis(trifluoromethyl)phenyl]carbamoyl-prop-2-enylamino]-N-(5-methyl-1,2-oxazol-3-yl)acetamide
SMILESC=CCN(CC(=O)Nc1cc(C)on1)C(=O)Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C18H16F6N4O3/c1-3-4-28(9-15(29)26-14-5-10(2)31-27-14)16(30)25-13-7-11(17(19,20)21)6-12(8-13)18(22,23)24/h3,5-8H,1,4,9H2,2H3,(H,25,30)(H,26,27,29)
InChIKeyTWLWAAOTMPKACL-UHFFFAOYSA-N
XLogP4.68
TPSA87.47 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.34
LogP ≤ 54.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[[3,5-bis(trifluoromethyl)phenyl]carbamoyl-propylamino]-N-(5-methyl-1,2-oxazol-3-yl)acetamide
CID 42770425
2-[(2-fluorophenyl)carbamoyl-prop-2-enylamino]-N-(5-methyl-1,2-oxazol-3-yl)acetamide
CID 813778
2-[(3-methoxyphenyl)carbamoyl-prop-2-enylamino]-N-(5-methyl-1,2-oxazol-3-yl)acetamide
CID 42769233
N-[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl]-N-prop-2-enylbutanamide
CID 4616353
2,2-dichloro-N-[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl]-N-prop-2-enylacetamide
CID 42770232
2-[(2-methoxyphenyl)carbamoyl-prop-2-enylamino]-N-(5-methyl-1,2-oxazol-3-yl)acetamide
CID 813785
2-[(2,3-dichlorophenyl)carbamoyl-prop-2-enylamino]-N-(5-methyl-1,2-oxazol-3-yl)acetamide
CID 4183757
N-[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl]-N-prop-2-enylhexanamide
CID 4616355
2-[3-ethoxypropyl-[[3-(trifluoromethyl)phenyl]carbamoyl]amino]-N-(5-methyl-1,2-oxazol-3-yl)acetamide
CID 3637081
N-[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl]-N-prop-2-enylfuran-2-carboxamide
CID 42770234
3-[acetyl(prop-2-enyl)amino]-N-(5-methyl-1,2-oxazol-3-yl)propanamide
CID 113115709
2-[3,5-bis(trifluoromethyl)phenoxy]-N-(5-methyl-1,2-oxazol-3-yl)acetamide
CID 2544509

Frequently Asked Questions

What is the IUPAC name of 2-[[3,5-bis(trifluoromethyl)phenyl]carbamoyl-prop-2-enylamino]-N-(5-methyl-1,2-oxazol-3-yl)acetamide?
The IUPAC name of 2-[[3,5-bis(trifluoromethyl)phenyl]carbamoyl-prop-2-enylamino]-N-(5-methyl-1,2-oxazol-3-yl)acetamide (CID 42770429) is 2-[[3,5-bis(trifluoromethyl)phenyl]carbamoyl-prop-2-enylamino]-N-(5-methyl-1,2-oxazol-3-yl)acetamide.
What is the SMILES notation for 2-[[3,5-bis(trifluoromethyl)phenyl]carbamoyl-prop-2-enylamino]-N-(5-methyl-1,2-oxazol-3-yl)acetamide?
The canonical SMILES for 2-[[3,5-bis(trifluoromethyl)phenyl]carbamoyl-prop-2-enylamino]-N-(5-methyl-1,2-oxazol-3-yl)acetamide is C=CCN(CC(=O)Nc1cc(C)on1)C(=O)Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1.
What is the InChIKey of 2-[[3,5-bis(trifluoromethyl)phenyl]carbamoyl-prop-2-enylamino]-N-(5-methyl-1,2-oxazol-3-yl)acetamide?
The InChIKey is TWLWAAOTMPKACL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16F6N4O3/c1-3-4-28(9-15(29)26-14-5-10(2)31-27-14)16(30)25-13-7-11(17(19,20)21)6-12(8-13)18(22,23)24/h3,5-8H,1,4,9H2,2H3,(H,25,30)(H,26,27,29).
What are the key properties of 2-[[3,5-bis(trifluoromethyl)phenyl]carbamoyl-prop-2-enylamino]-N-(5-methyl-1,2-oxazol-3-yl)acetamide?
2-[[3,5-bis(trifluoromethyl)phenyl]carbamoyl-prop-2-enylamino]-N-(5-methyl-1,2-oxazol-3-yl)acetamide has a molecular weight of 450.34 g/mol, XLogP of 4.68, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3,5-bis(trifluoromethyl)phenyl]carbamoyl-prop-2-enylamino]-N-(5-methyl-1,2-oxazol-3-yl)acetamide is sourced from PubChem (CID 42770429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).