2-ethenyl-4-[6-(2-hydroxyethoxy)-5-morpholin-4-yl-3-pyridinyl]-5-methyl-N-[3-(trifluoromethyl)phenyl]hexa-2,4-dienamide

C27H30F3N3O4 — CID 123612234

IUPAC2-ethenyl-4-[6-(2-hydroxyethoxy)-5-morpholin-4-yl-3-pyridinyl]-5-methyl-N-[3-(trifluoromethyl)phenyl]hexa-2,4-dienamide
SMILESC=CC(=CC(=C(C)C)c1cnc(OCCO)c(N2CCOCC2)c1)C(=O)Nc1cccc(C(F)(F)F)c1
InChIInChI=1S/C27H30F3N3O4/c1-4-19(25(35)32-22-7-5-6-21(16-22)27(28,29)30)14-23(18(2)3)20-15-24(33-8-11-36-12-9-33)26(31-17-20)37-13-10-34/h4-7,14-17,34H,1,8-13H2,2-3H3,(H,32,35)
InChIKeyZHKJWOPLNLUGMZ-UHFFFAOYSA-N
MW517.55 g/mol
LogP4.85
Rot. Bonds9

About 2-ethenyl-4-[6-(2-hydroxyethoxy)-5-morpholin-4-yl-3-pyridinyl]-5-methyl-N-[3-(trifluoromethyl)phenyl]hexa-2,4-dienamide

2-ethenyl-4-[6-(2-hydroxyethoxy)-5-morpholin-4-yl-3-pyridinyl]-5-methyl-N-[3-(trifluoromethyl)phenyl]hexa-2,4-dienamide (PubChem CID 123612234) has the molecular formula C27H30F3N3O4 and a molecular weight of 517.55 g/mol. Its IUPAC name is 2-ethenyl-4-[6-(2-hydroxyethoxy)-5-morpholin-4-yl-3-pyridinyl]-5-methyl-N-[3-(trifluoromethyl)phenyl]hexa-2,4-dienamide.

Molecular Properties

Compound Name2-ethenyl-4-[6-(2-hydroxyethoxy)-5-morpholin-4-yl-3-pyridinyl]-5-methyl-N-[3-(trifluoromethyl)phenyl]hexa-2,4-dienamide
PubChem CID123612234
Molecular FormulaC27H30F3N3O4
Molecular Weight517.55 g/mol
Exact Mass517.22
IUPAC Name2-ethenyl-4-[6-(2-hydroxyethoxy)-5-morpholin-4-yl-3-pyridinyl]-5-methyl-N-[3-(trifluoromethyl)phenyl]hexa-2,4-dienamide
SMILESC=CC(=CC(=C(C)C)c1cnc(OCCO)c(N2CCOCC2)c1)C(=O)Nc1cccc(C(F)(F)F)c1
InChIInChI=1S/C27H30F3N3O4/c1-4-19(25(35)32-22-7-5-6-21(16-22)27(28,29)30)14-23(18(2)3)20-15-24(33-8-11-36-12-9-33)26(31-17-20)37-13-10-34/h4-7,14-17,34H,1,8-13H2,2-3H3,(H,32,35)
InChIKeyZHKJWOPLNLUGMZ-UHFFFAOYSA-N
XLogP4.85
TPSA83.92 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500517.55
LogP ≤ 54.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-ethenyl-4-[6-(2-hydroxyethoxy)-5-morpholin-4-yl-3-pyridinyl]-5-methyl-N-[3-(trifluoromethyl)phenyl]hexa-2,4-dienamide?
The IUPAC name of 2-ethenyl-4-[6-(2-hydroxyethoxy)-5-morpholin-4-yl-3-pyridinyl]-5-methyl-N-[3-(trifluoromethyl)phenyl]hexa-2,4-dienamide (CID 123612234) is 2-ethenyl-4-[6-(2-hydroxyethoxy)-5-morpholin-4-yl-3-pyridinyl]-5-methyl-N-[3-(trifluoromethyl)phenyl]hexa-2,4-dienamide.
What is the SMILES notation for 2-ethenyl-4-[6-(2-hydroxyethoxy)-5-morpholin-4-yl-3-pyridinyl]-5-methyl-N-[3-(trifluoromethyl)phenyl]hexa-2,4-dienamide?
The canonical SMILES for 2-ethenyl-4-[6-(2-hydroxyethoxy)-5-morpholin-4-yl-3-pyridinyl]-5-methyl-N-[3-(trifluoromethyl)phenyl]hexa-2,4-dienamide is C=CC(=CC(=C(C)C)c1cnc(OCCO)c(N2CCOCC2)c1)C(=O)Nc1cccc(C(F)(F)F)c1.
What is the InChIKey of 2-ethenyl-4-[6-(2-hydroxyethoxy)-5-morpholin-4-yl-3-pyridinyl]-5-methyl-N-[3-(trifluoromethyl)phenyl]hexa-2,4-dienamide?
The InChIKey is ZHKJWOPLNLUGMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30F3N3O4/c1-4-19(25(35)32-22-7-5-6-21(16-22)27(28,29)30)14-23(18(2)3)20-15-24(33-8-11-36-12-9-33)26(31-17-20)37-13-10-34/h4-7,14-17,34H,1,8-13H2,2-3H3,(H,32,35).
What are the key properties of 2-ethenyl-4-[6-(2-hydroxyethoxy)-5-morpholin-4-yl-3-pyridinyl]-5-methyl-N-[3-(trifluoromethyl)phenyl]hexa-2,4-dienamide?
2-ethenyl-4-[6-(2-hydroxyethoxy)-5-morpholin-4-yl-3-pyridinyl]-5-methyl-N-[3-(trifluoromethyl)phenyl]hexa-2,4-dienamide has a molecular weight of 517.55 g/mol, XLogP of 4.85, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethenyl-4-[6-(2-hydroxyethoxy)-5-morpholin-4-yl-3-pyridinyl]-5-methyl-N-[3-(trifluoromethyl)phenyl]hexa-2,4-dienamide is sourced from PubChem (CID 123612234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).