3-(2-oxo-1,3-benzoxazol-3-yl)-N-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]propanamide

C20H15F3N2O3 — CID 31871907

IUPAC3-(2-oxo-1,3-benzoxazol-3-yl)-N-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]propanamide
SMILESO=C(CCn1c(=O)oc2ccccc21)NCC#Cc1cccc(C(F)(F)F)c1
InChIInChI=1S/C20H15F3N2O3/c21-20(22,23)15-7-3-5-14(13-15)6-4-11-24-18(26)10-12-25-16-8-1-2-9-17(16)28-19(25)27/h1-3,5,7-9,13H,10-12H2,(H,24,26)
InChIKeyIZLNDDVAQUBBLY-UHFFFAOYSA-N
MW388.35 g/mol
LogP3.17
Rot. Bonds4

About 3-(2-oxo-1,3-benzoxazol-3-yl)-N-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]propanamide

3-(2-oxo-1,3-benzoxazol-3-yl)-N-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]propanamide (PubChem CID 31871907) has the molecular formula C20H15F3N2O3 and a molecular weight of 388.35 g/mol. Its IUPAC name is 3-(2-oxo-1,3-benzoxazol-3-yl)-N-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]propanamide.

Molecular Properties

Compound Name3-(2-oxo-1,3-benzoxazol-3-yl)-N-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]propanamide
PubChem CID31871907
Molecular FormulaC20H15F3N2O3
Molecular Weight388.35 g/mol
Exact Mass388.10
IUPAC Name3-(2-oxo-1,3-benzoxazol-3-yl)-N-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]propanamide
SMILESO=C(CCn1c(=O)oc2ccccc21)NCC#Cc1cccc(C(F)(F)F)c1
InChIInChI=1S/C20H15F3N2O3/c21-20(22,23)15-7-3-5-14(13-15)6-4-11-24-18(26)10-12-25-16-8-1-2-9-17(16)28-19(25)27/h1-3,5,7-9,13H,10-12H2,(H,24,26)
InChIKeyIZLNDDVAQUBBLY-UHFFFAOYSA-N
XLogP3.17
TPSA64.24 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.35
LogP ≤ 53.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-[3-(2-oxo-1,3-benzoxazol-3-yl)propanoylamino]-N-[3-(trifluoromethyl)phenyl]benzamide
CID 27990480
3-(2-oxo-1,3-benzoxazol-3-yl)-N-[2-[4-(trifluoromethyl)phenyl]ethyl]propanamide
CID 27990436
2,2-diphenyl-N-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]acetamide
CID 24616941
2-(2-oxo-1,3-benzoxazol-3-yl)-N-[1-[3-(trifluoromethyl)phenyl]ethyl]acetamide
CID 78778352
3-(4-cyanophenyl)-N-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]propanamide
CID 31872414
2-(N-methylanilino)-N-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]acetamide
CID 32735659
3-(4-methylphenyl)-N-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]propanamide
CID 24630505
N-tert-butyl-3-(2-oxo-1,3-benzoxazol-3-yl)propanamide
CID 51197823
3-(2-oxo-1,3-benzoxazol-3-yl)-N-[5-[[3-(trifluoromethyl)phenyl]methyl]-1,3-thiazol-2-yl]propanamide
CID 24573134
N-(2-aminoethyl)-3-(2-oxo-1,3-benzoxazol-3-yl)propanamide
CID 82344583
N-[(4-cyanophenyl)methyl]-3-(2-oxo-1,3-benzoxazol-3-yl)propanamide
CID 52571612
[3-(trifluoromethyl)phenyl]methyl 4-(2-oxo-1,3-benzoxazol-3-yl)butanoate
CID 55310901

Frequently Asked Questions

What is the IUPAC name of 3-(2-oxo-1,3-benzoxazol-3-yl)-N-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]propanamide?
The IUPAC name of 3-(2-oxo-1,3-benzoxazol-3-yl)-N-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]propanamide (CID 31871907) is 3-(2-oxo-1,3-benzoxazol-3-yl)-N-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]propanamide.
What is the SMILES notation for 3-(2-oxo-1,3-benzoxazol-3-yl)-N-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]propanamide?
The canonical SMILES for 3-(2-oxo-1,3-benzoxazol-3-yl)-N-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]propanamide is O=C(CCn1c(=O)oc2ccccc21)NCC#Cc1cccc(C(F)(F)F)c1.
What is the InChIKey of 3-(2-oxo-1,3-benzoxazol-3-yl)-N-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]propanamide?
The InChIKey is IZLNDDVAQUBBLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15F3N2O3/c21-20(22,23)15-7-3-5-14(13-15)6-4-11-24-18(26)10-12-25-16-8-1-2-9-17(16)28-19(25)27/h1-3,5,7-9,13H,10-12H2,(H,24,26).
What are the key properties of 3-(2-oxo-1,3-benzoxazol-3-yl)-N-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]propanamide?
3-(2-oxo-1,3-benzoxazol-3-yl)-N-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]propanamide has a molecular weight of 388.35 g/mol, XLogP of 3.17, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-oxo-1,3-benzoxazol-3-yl)-N-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]propanamide is sourced from PubChem (CID 31871907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).