N-[4-[2-oxo-2-[prop-2-ynyl(2,2,2-trifluoroethyl)amino]ethyl]phenyl]prop-2-enamide

C16H15F3N2O2 — CID 166421241

IUPACN-[4-[2-oxo-2-[prop-2-ynyl(2,2,2-trifluoroethyl)amino]ethyl]phenyl]prop-2-enamide
SMILESC#CCN(CC(F)(F)F)C(=O)Cc1ccc(NC(=O)C=C)cc1
InChIInChI=1S/C16H15F3N2O2/c1-3-9-21(11-16(17,18)19)15(23)10-12-5-7-13(8-6-12)20-14(22)4-2/h1,4-8H,2,9-11H2,(H,20,22)
InChIKeySIXDRHDTJSFCOP-UHFFFAOYSA-N
MW324.30 g/mol
LogP2.38
Rot. Bonds6

About N-[4-[2-oxo-2-[prop-2-ynyl(2,2,2-trifluoroethyl)amino]ethyl]phenyl]prop-2-enamide

N-[4-[2-oxo-2-[prop-2-ynyl(2,2,2-trifluoroethyl)amino]ethyl]phenyl]prop-2-enamide (PubChem CID 166421241) has the molecular formula C16H15F3N2O2 and a molecular weight of 324.30 g/mol. Its IUPAC name is N-[4-[2-oxo-2-[prop-2-ynyl(2,2,2-trifluoroethyl)amino]ethyl]phenyl]prop-2-enamide.

Molecular Properties

Compound NameN-[4-[2-oxo-2-[prop-2-ynyl(2,2,2-trifluoroethyl)amino]ethyl]phenyl]prop-2-enamide
PubChem CID166421241
Molecular FormulaC16H15F3N2O2
Molecular Weight324.30 g/mol
Exact Mass324.11
IUPAC NameN-[4-[2-oxo-2-[prop-2-ynyl(2,2,2-trifluoroethyl)amino]ethyl]phenyl]prop-2-enamide
SMILESC#CCN(CC(F)(F)F)C(=O)Cc1ccc(NC(=O)C=C)cc1
InChIInChI=1S/C16H15F3N2O2/c1-3-9-21(11-16(17,18)19)15(23)10-12-5-7-13(8-6-12)20-14(22)4-2/h1,4-8H,2,9-11H2,(H,20,22)
InChIKeySIXDRHDTJSFCOP-UHFFFAOYSA-N
XLogP2.38
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.30
LogP ≤ 52.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

N-[4-[2-(dioctylamino)-2-oxoethyl]phenyl]prop-2-enamide
CID 166427310
methyl 2-[4-(prop-2-enoylamino)phenyl]acetate
CID 14209754
N-[4-[2-[methyl-(2-oxo-2-pyrrolidin-1-ylethyl)amino]-2-oxoethyl]phenyl]prop-2-enamide
CID 166421188
N-[4-(aminomethyl)phenyl]prop-2-enamide
CID 82503451
N-[4-[2-[(1-hydroxy-4,4-dimethylpentan-2-yl)-methylamino]-2-oxoethyl]phenyl]prop-2-enamide
CID 166420233
N-propyl-N-prop-2-ynyl-2-[4-(trifluoromethyl)phenyl]acetamide
CID 78970529
[4-(prop-2-enoylamino)phenyl]mercury
CID 67534138
N-[4-[2-[methyl(oxan-4-ylmethyl)amino]-2-oxoethyl]phenyl]prop-2-enamide
CID 166420245
N-[3-[2-[ethyl-(2-hydroxy-2-methylpropyl)amino]-2-oxoethyl]phenyl]prop-2-enamide
CID 166420345
N-ethyl-N-(2,2,2-trifluoroethyl)-2-[4-(trifluoromethyl)phenyl]acetamide
CID 78858653
2-[[2-(4-methylphenyl)acetyl]-(2,2,2-trifluoroethyl)amino]acetic acid
CID 79257969
1-[[2-[4-(prop-2-enoylamino)phenyl]acetyl]amino]cyclobutane-1-carboxamide
CID 166421359

Frequently Asked Questions

What is the IUPAC name of N-[4-[2-oxo-2-[prop-2-ynyl(2,2,2-trifluoroethyl)amino]ethyl]phenyl]prop-2-enamide?
The IUPAC name of N-[4-[2-oxo-2-[prop-2-ynyl(2,2,2-trifluoroethyl)amino]ethyl]phenyl]prop-2-enamide (CID 166421241) is N-[4-[2-oxo-2-[prop-2-ynyl(2,2,2-trifluoroethyl)amino]ethyl]phenyl]prop-2-enamide.
What is the SMILES notation for N-[4-[2-oxo-2-[prop-2-ynyl(2,2,2-trifluoroethyl)amino]ethyl]phenyl]prop-2-enamide?
The canonical SMILES for N-[4-[2-oxo-2-[prop-2-ynyl(2,2,2-trifluoroethyl)amino]ethyl]phenyl]prop-2-enamide is C#CCN(CC(F)(F)F)C(=O)Cc1ccc(NC(=O)C=C)cc1.
What is the InChIKey of N-[4-[2-oxo-2-[prop-2-ynyl(2,2,2-trifluoroethyl)amino]ethyl]phenyl]prop-2-enamide?
The InChIKey is SIXDRHDTJSFCOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15F3N2O2/c1-3-9-21(11-16(17,18)19)15(23)10-12-5-7-13(8-6-12)20-14(22)4-2/h1,4-8H,2,9-11H2,(H,20,22).
What are the key properties of N-[4-[2-oxo-2-[prop-2-ynyl(2,2,2-trifluoroethyl)amino]ethyl]phenyl]prop-2-enamide?
N-[4-[2-oxo-2-[prop-2-ynyl(2,2,2-trifluoroethyl)amino]ethyl]phenyl]prop-2-enamide has a molecular weight of 324.30 g/mol, XLogP of 2.38, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[2-oxo-2-[prop-2-ynyl(2,2,2-trifluoroethyl)amino]ethyl]phenyl]prop-2-enamide is sourced from PubChem (CID 166421241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).