(3E,5Z)-4-fluoro-N-[3-[2-[4-(fluoromethyl)oxan-4-yl]-6-(2-hydroxyethoxy)-4-pyridinyl]-4-methylphenyl]-N-methyl-2-methylidenehepta-3,5-dienamide

C29H34F2N2O4 — CID 138615564

IUPAC(3E,5Z)-4-fluoro-N-[3-[2-[4-(fluoromethyl)oxan-4-yl]-6-(2-hydroxyethoxy)-4-pyridinyl]-4-methylphenyl]-N-methyl-2-methylidenehepta-3,5-dienamide
SMILESC=C(/C=C(F)\C=C/C)C(=O)N(C)c1ccc(C)c(-c2cc(OCCO)nc(C3(CF)CCOCC3)c2)c1
InChIInChI=1S/C29H34F2N2O4/c1-5-6-23(31)15-21(3)28(35)33(4)24-8-7-20(2)25(18-24)22-16-26(32-27(17-22)37-14-11-34)29(19-30)9-12-36-13-10-29/h5-8,15-18,34H,3,9-14,19H2,1-2,4H3/b6-5-,23-15+
InChIKeyZSUVHWIICJNNQW-ZJNDOSOTSA-N
MW512.60 g/mol
LogP5.39
Rot. Bonds10

About (3E,5Z)-4-fluoro-N-[3-[2-[4-(fluoromethyl)oxan-4-yl]-6-(2-hydroxyethoxy)-4-pyridinyl]-4-methylphenyl]-N-methyl-2-methylidenehepta-3,5-dienamide

(3E,5Z)-4-fluoro-N-[3-[2-[4-(fluoromethyl)oxan-4-yl]-6-(2-hydroxyethoxy)-4-pyridinyl]-4-methylphenyl]-N-methyl-2-methylidenehepta-3,5-dienamide (PubChem CID 138615564) has the molecular formula C29H34F2N2O4 and a molecular weight of 512.60 g/mol. Its IUPAC name is (3E,5Z)-4-fluoro-N-[3-[2-[4-(fluoromethyl)oxan-4-yl]-6-(2-hydroxyethoxy)-4-pyridinyl]-4-methylphenyl]-N-methyl-2-methylidenehepta-3,5-dienamide.

Molecular Properties

Compound Name(3E,5Z)-4-fluoro-N-[3-[2-[4-(fluoromethyl)oxan-4-yl]-6-(2-hydroxyethoxy)-4-pyridinyl]-4-methylphenyl]-N-methyl-2-methylidenehepta-3,5-dienamide
PubChem CID138615564
Molecular FormulaC29H34F2N2O4
Molecular Weight512.60 g/mol
Exact Mass512.25
IUPAC Name(3E,5Z)-4-fluoro-N-[3-[2-[4-(fluoromethyl)oxan-4-yl]-6-(2-hydroxyethoxy)-4-pyridinyl]-4-methylphenyl]-N-methyl-2-methylidenehepta-3,5-dienamide
SMILESC=C(/C=C(F)\C=C/C)C(=O)N(C)c1ccc(C)c(-c2cc(OCCO)nc(C3(CF)CCOCC3)c2)c1
InChIInChI=1S/C29H34F2N2O4/c1-5-6-23(31)15-21(3)28(35)33(4)24-8-7-20(2)25(18-24)22-16-26(32-27(17-22)37-14-11-34)29(19-30)9-12-36-13-10-29/h5-8,15-18,34H,3,9-14,19H2,1-2,4H3/b6-5-,23-15+
InChIKeyZSUVHWIICJNNQW-ZJNDOSOTSA-N
XLogP5.39
TPSA71.89 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500512.60
LogP ≤ 55.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 (3E,5Z)-4-fluoro-N-[3-[2-[4-(fluoromethyl)oxan-4-yl]-6-(2-hydroxyethoxy)-4-pyridinyl]-4-methylphenyl]-N-methyl-2-methylidenehepta-3,5-dienamide?
The IUPAC name of (3E,5Z)-4-fluoro-N-[3-[2-[4-(fluoromethyl)oxan-4-yl]-6-(2-hydroxyethoxy)-4-pyridinyl]-4-methylphenyl]-N-methyl-2-methylidenehepta-3,5-dienamide (CID 138615564) is (3E,5Z)-4-fluoro-N-[3-[2-[4-(fluoromethyl)oxan-4-yl]-6-(2-hydroxyethoxy)-4-pyridinyl]-4-methylphenyl]-N-methyl-2-methylidenehepta-3,5-dienamide.
What is the SMILES notation for (3E,5Z)-4-fluoro-N-[3-[2-[4-(fluoromethyl)oxan-4-yl]-6-(2-hydroxyethoxy)-4-pyridinyl]-4-methylphenyl]-N-methyl-2-methylidenehepta-3,5-dienamide?
The canonical SMILES for (3E,5Z)-4-fluoro-N-[3-[2-[4-(fluoromethyl)oxan-4-yl]-6-(2-hydroxyethoxy)-4-pyridinyl]-4-methylphenyl]-N-methyl-2-methylidenehepta-3,5-dienamide is C=C(/C=C(F)\C=C/C)C(=O)N(C)c1ccc(C)c(-c2cc(OCCO)nc(C3(CF)CCOCC3)c2)c1.
What is the InChIKey of (3E,5Z)-4-fluoro-N-[3-[2-[4-(fluoromethyl)oxan-4-yl]-6-(2-hydroxyethoxy)-4-pyridinyl]-4-methylphenyl]-N-methyl-2-methylidenehepta-3,5-dienamide?
The InChIKey is ZSUVHWIICJNNQW-ZJNDOSOTSA-N. The full InChI is InChI=1S/C29H34F2N2O4/c1-5-6-23(31)15-21(3)28(35)33(4)24-8-7-20(2)25(18-24)22-16-26(32-27(17-22)37-14-11-34)29(19-30)9-12-36-13-10-29/h5-8,15-18,34H,3,9-14,19H2,1-2,4H3/b6-5-,23-15+.
What are the key properties of (3E,5Z)-4-fluoro-N-[3-[2-[4-(fluoromethyl)oxan-4-yl]-6-(2-hydroxyethoxy)-4-pyridinyl]-4-methylphenyl]-N-methyl-2-methylidenehepta-3,5-dienamide?
(3E,5Z)-4-fluoro-N-[3-[2-[4-(fluoromethyl)oxan-4-yl]-6-(2-hydroxyethoxy)-4-pyridinyl]-4-methylphenyl]-N-methyl-2-methylidenehepta-3,5-dienamide has a molecular weight of 512.60 g/mol, XLogP of 5.39, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3E,5Z)-4-fluoro-N-[3-[2-[4-(fluoromethyl)oxan-4-yl]-6-(2-hydroxyethoxy)-4-pyridinyl]-4-methylphenyl]-N-methyl-2-methylidenehepta-3,5-dienamide is sourced from PubChem (CID 138615564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).