(E)-N-[2-oxo-2-(3-pyrazol-1-ylpiperidin-1-yl)ethyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide

C20H21F3N4O2 — CID 176734291

IUPAC(E)-N-[2-oxo-2-(3-pyrazol-1-ylpiperidin-1-yl)ethyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide
SMILESO=C(/C=C/c1ccc(C(F)(F)F)cc1)NCC(=O)N1CCCC(n2cccn2)C1
InChIInChI=1S/C20H21F3N4O2/c21-20(22,23)16-7-4-15(5-8-16)6-9-18(28)24-13-19(29)26-11-1-3-17(14-26)27-12-2-10-25-27/h2,4-10,12,17H,1,3,11,13-14H2,(H,24,28)/b9-6+
InChIKeyGPEKINSEDNSLIL-RMKNXTFCSA-N
MW406.41 g/mol
LogP2.89
Rot. Bonds5

About (E)-N-[2-oxo-2-(3-pyrazol-1-ylpiperidin-1-yl)ethyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide

(E)-N-[2-oxo-2-(3-pyrazol-1-ylpiperidin-1-yl)ethyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide (PubChem CID 176734291) has the molecular formula C20H21F3N4O2 and a molecular weight of 406.41 g/mol. Its IUPAC name is (E)-N-[2-oxo-2-(3-pyrazol-1-ylpiperidin-1-yl)ethyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-N-[2-oxo-2-(3-pyrazol-1-ylpiperidin-1-yl)ethyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide
PubChem CID176734291
Molecular FormulaC20H21F3N4O2
Molecular Weight406.41 g/mol
Exact Mass406.16
IUPAC Name(E)-N-[2-oxo-2-(3-pyrazol-1-ylpiperidin-1-yl)ethyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide
SMILESO=C(/C=C/c1ccc(C(F)(F)F)cc1)NCC(=O)N1CCCC(n2cccn2)C1
InChIInChI=1S/C20H21F3N4O2/c21-20(22,23)16-7-4-15(5-8-16)6-9-18(28)24-13-19(29)26-11-1-3-17(14-26)27-12-2-10-25-27/h2,4-10,12,17H,1,3,11,13-14H2,(H,24,28)/b9-6+
InChIKeyGPEKINSEDNSLIL-RMKNXTFCSA-N
XLogP2.89
TPSA67.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.41
LogP ≤ 52.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-N-[2-oxo-2-(3-pyrazol-1-ylpiperidin-1-yl)ethyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide?
The IUPAC name of (E)-N-[2-oxo-2-(3-pyrazol-1-ylpiperidin-1-yl)ethyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide (CID 176734291) is (E)-N-[2-oxo-2-(3-pyrazol-1-ylpiperidin-1-yl)ethyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide.
What is the SMILES notation for (E)-N-[2-oxo-2-(3-pyrazol-1-ylpiperidin-1-yl)ethyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide?
The canonical SMILES for (E)-N-[2-oxo-2-(3-pyrazol-1-ylpiperidin-1-yl)ethyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide is O=C(/C=C/c1ccc(C(F)(F)F)cc1)NCC(=O)N1CCCC(n2cccn2)C1.
What is the InChIKey of (E)-N-[2-oxo-2-(3-pyrazol-1-ylpiperidin-1-yl)ethyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide?
The InChIKey is GPEKINSEDNSLIL-RMKNXTFCSA-N. The full InChI is InChI=1S/C20H21F3N4O2/c21-20(22,23)16-7-4-15(5-8-16)6-9-18(28)24-13-19(29)26-11-1-3-17(14-26)27-12-2-10-25-27/h2,4-10,12,17H,1,3,11,13-14H2,(H,24,28)/b9-6+.
What are the key properties of (E)-N-[2-oxo-2-(3-pyrazol-1-ylpiperidin-1-yl)ethyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide?
(E)-N-[2-oxo-2-(3-pyrazol-1-ylpiperidin-1-yl)ethyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide has a molecular weight of 406.41 g/mol, XLogP of 2.89, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[2-oxo-2-(3-pyrazol-1-ylpiperidin-1-yl)ethyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide is sourced from PubChem (CID 176734291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).