(E)-N-[2-[2-hydroxyethyl(pyridin-2-ylmethyl)amino]-2-oxoethyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide

C20H20F3N3O3 — CID 176734302

IUPAC(E)-N-[2-[2-hydroxyethyl(pyridin-2-ylmethyl)amino]-2-oxoethyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide
SMILESO=C(/C=C/c1ccc(C(F)(F)F)cc1)NCC(=O)N(CCO)Cc1ccccn1
InChIInChI=1S/C20H20F3N3O3/c21-20(22,23)16-7-4-15(5-8-16)6-9-18(28)25-13-19(29)26(11-12-27)14-17-3-1-2-10-24-17/h1-10,27H,11-14H2,(H,25,28)/b9-6+
InChIKeyKFRBPYARORACCG-RMKNXTFCSA-N
MW407.39 g/mol
LogP2.25
Rot. Bonds8

About (E)-N-[2-[2-hydroxyethyl(pyridin-2-ylmethyl)amino]-2-oxoethyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide

(E)-N-[2-[2-hydroxyethyl(pyridin-2-ylmethyl)amino]-2-oxoethyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide (PubChem CID 176734302) has the molecular formula C20H20F3N3O3 and a molecular weight of 407.39 g/mol. Its IUPAC name is (E)-N-[2-[2-hydroxyethyl(pyridin-2-ylmethyl)amino]-2-oxoethyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-N-[2-[2-hydroxyethyl(pyridin-2-ylmethyl)amino]-2-oxoethyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide
PubChem CID176734302
Molecular FormulaC20H20F3N3O3
Molecular Weight407.39 g/mol
Exact Mass407.15
IUPAC Name(E)-N-[2-[2-hydroxyethyl(pyridin-2-ylmethyl)amino]-2-oxoethyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide
SMILESO=C(/C=C/c1ccc(C(F)(F)F)cc1)NCC(=O)N(CCO)Cc1ccccn1
InChIInChI=1S/C20H20F3N3O3/c21-20(22,23)16-7-4-15(5-8-16)6-9-18(28)25-13-19(29)26(11-12-27)14-17-3-1-2-10-24-17/h1-10,27H,11-14H2,(H,25,28)/b9-6+
InChIKeyKFRBPYARORACCG-RMKNXTFCSA-N
XLogP2.25
TPSA82.53 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.39
LogP ≤ 52.25
H-Bond Donors ≤ 52
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-[2-hydroxyethyl(pyridin-2-ylmethyl)amino]-2-oxoethyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide?
The IUPAC name of (E)-N-[2-[2-hydroxyethyl(pyridin-2-ylmethyl)amino]-2-oxoethyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide (CID 176734302) is (E)-N-[2-[2-hydroxyethyl(pyridin-2-ylmethyl)amino]-2-oxoethyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide.
What is the SMILES notation for (E)-N-[2-[2-hydroxyethyl(pyridin-2-ylmethyl)amino]-2-oxoethyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide?
The canonical SMILES for (E)-N-[2-[2-hydroxyethyl(pyridin-2-ylmethyl)amino]-2-oxoethyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide is O=C(/C=C/c1ccc(C(F)(F)F)cc1)NCC(=O)N(CCO)Cc1ccccn1.
What is the InChIKey of (E)-N-[2-[2-hydroxyethyl(pyridin-2-ylmethyl)amino]-2-oxoethyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide?
The InChIKey is KFRBPYARORACCG-RMKNXTFCSA-N. The full InChI is InChI=1S/C20H20F3N3O3/c21-20(22,23)16-7-4-15(5-8-16)6-9-18(28)25-13-19(29)26(11-12-27)14-17-3-1-2-10-24-17/h1-10,27H,11-14H2,(H,25,28)/b9-6+.
What are the key properties of (E)-N-[2-[2-hydroxyethyl(pyridin-2-ylmethyl)amino]-2-oxoethyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide?
(E)-N-[2-[2-hydroxyethyl(pyridin-2-ylmethyl)amino]-2-oxoethyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide has a molecular weight of 407.39 g/mol, XLogP of 2.25, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[2-[2-hydroxyethyl(pyridin-2-ylmethyl)amino]-2-oxoethyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide is sourced from PubChem (CID 176734302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).