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

C20H25F3N2O4 — CID 176734265

IUPAC(E)-N-[2-[2-methoxyethyl(oxolan-2-ylmethyl)amino]-2-oxoethyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide
SMILESCOCCN(CC1CCCO1)C(=O)CNC(=O)/C=C/c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C20H25F3N2O4/c1-28-12-10-25(14-17-3-2-11-29-17)19(27)13-24-18(26)9-6-15-4-7-16(8-5-15)20(21,22)23/h4-9,17H,2-3,10-14H2,1H3,(H,24,26)/b9-6+
InChIKeySAHAQYXTWLULEQ-RMKNXTFCSA-N
MW414.42 g/mol
LogP2.49
Rot. Bonds9

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

(E)-N-[2-[2-methoxyethyl(oxolan-2-ylmethyl)amino]-2-oxoethyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide (PubChem CID 176734265) has the molecular formula C20H25F3N2O4 and a molecular weight of 414.42 g/mol. Its IUPAC name is (E)-N-[2-[2-methoxyethyl(oxolan-2-ylmethyl)amino]-2-oxoethyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-N-[2-[2-methoxyethyl(oxolan-2-ylmethyl)amino]-2-oxoethyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide
PubChem CID176734265
Molecular FormulaC20H25F3N2O4
Molecular Weight414.42 g/mol
Exact Mass414.18
IUPAC Name(E)-N-[2-[2-methoxyethyl(oxolan-2-ylmethyl)amino]-2-oxoethyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide
SMILESCOCCN(CC1CCCO1)C(=O)CNC(=O)/C=C/c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C20H25F3N2O4/c1-28-12-10-25(14-17-3-2-11-29-17)19(27)13-24-18(26)9-6-15-4-7-16(8-5-15)20(21,22)23/h4-9,17H,2-3,10-14H2,1H3,(H,24,26)/b9-6+
InChIKeySAHAQYXTWLULEQ-RMKNXTFCSA-N
XLogP2.49
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.42
LogP ≤ 52.49
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-[2-methoxyethyl(oxolan-2-ylmethyl)amino]-2-oxoethyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide?
The IUPAC name of (E)-N-[2-[2-methoxyethyl(oxolan-2-ylmethyl)amino]-2-oxoethyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide (CID 176734265) is (E)-N-[2-[2-methoxyethyl(oxolan-2-ylmethyl)amino]-2-oxoethyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide.
What is the SMILES notation for (E)-N-[2-[2-methoxyethyl(oxolan-2-ylmethyl)amino]-2-oxoethyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide?
The canonical SMILES for (E)-N-[2-[2-methoxyethyl(oxolan-2-ylmethyl)amino]-2-oxoethyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide is COCCN(CC1CCCO1)C(=O)CNC(=O)/C=C/c1ccc(C(F)(F)F)cc1.
What is the InChIKey of (E)-N-[2-[2-methoxyethyl(oxolan-2-ylmethyl)amino]-2-oxoethyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide?
The InChIKey is SAHAQYXTWLULEQ-RMKNXTFCSA-N. The full InChI is InChI=1S/C20H25F3N2O4/c1-28-12-10-25(14-17-3-2-11-29-17)19(27)13-24-18(26)9-6-15-4-7-16(8-5-15)20(21,22)23/h4-9,17H,2-3,10-14H2,1H3,(H,24,26)/b9-6+.
What are the key properties of (E)-N-[2-[2-methoxyethyl(oxolan-2-ylmethyl)amino]-2-oxoethyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide?
(E)-N-[2-[2-methoxyethyl(oxolan-2-ylmethyl)amino]-2-oxoethyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide has a molecular weight of 414.42 g/mol, XLogP of 2.49, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[2-[2-methoxyethyl(oxolan-2-ylmethyl)amino]-2-oxoethyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide is sourced from PubChem (CID 176734265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).