(2Z,3Z)-2-(1-aminoethylidene)-6-methyl-N-[[4-[4-(trifluoromethoxy)phenoxy]phenyl]methyl]octa-3,5-dienamide

C25H27F3N2O3 — CID 143856449

IUPAC(2Z,3Z)-2-(1-aminoethylidene)-6-methyl-N-[[4-[4-(trifluoromethoxy)phenoxy]phenyl]methyl]octa-3,5-dienamide
SMILESCCC(C)=C/C=C\C(C(=O)NCc1ccc(Oc2ccc(OC(F)(F)F)cc2)cc1)=C(/C)N
InChIInChI=1S/C25H27F3N2O3/c1-4-17(2)6-5-7-23(18(3)29)24(31)30-16-19-8-10-20(11-9-19)32-21-12-14-22(15-13-21)33-25(26,27)28/h5-15H,4,16,29H2,1-3H3,(H,30,31)/b7-5-,17-6?,23-18-
InChIKeyKZZUSTZEPZACJN-HDQVETCESA-N
MW460.50 g/mol
LogP6.14
Rot. Bonds9

About (2Z,3Z)-2-(1-aminoethylidene)-6-methyl-N-[[4-[4-(trifluoromethoxy)phenoxy]phenyl]methyl]octa-3,5-dienamide

(2Z,3Z)-2-(1-aminoethylidene)-6-methyl-N-[[4-[4-(trifluoromethoxy)phenoxy]phenyl]methyl]octa-3,5-dienamide (PubChem CID 143856449) has the molecular formula C25H27F3N2O3 and a molecular weight of 460.50 g/mol. Its IUPAC name is (2Z,3Z)-2-(1-aminoethylidene)-6-methyl-N-[[4-[4-(trifluoromethoxy)phenoxy]phenyl]methyl]octa-3,5-dienamide.

Molecular Properties

Compound Name(2Z,3Z)-2-(1-aminoethylidene)-6-methyl-N-[[4-[4-(trifluoromethoxy)phenoxy]phenyl]methyl]octa-3,5-dienamide
PubChem CID143856449
Molecular FormulaC25H27F3N2O3
Molecular Weight460.50 g/mol
Exact Mass460.20
IUPAC Name(2Z,3Z)-2-(1-aminoethylidene)-6-methyl-N-[[4-[4-(trifluoromethoxy)phenoxy]phenyl]methyl]octa-3,5-dienamide
SMILESCCC(C)=C/C=C\C(C(=O)NCc1ccc(Oc2ccc(OC(F)(F)F)cc2)cc1)=C(/C)N
InChIInChI=1S/C25H27F3N2O3/c1-4-17(2)6-5-7-23(18(3)29)24(31)30-16-19-8-10-20(11-9-19)32-21-12-14-22(15-13-21)33-25(26,27)28/h5-15H,4,16,29H2,1-3H3,(H,30,31)/b7-5-,17-6?,23-18-
InChIKeyKZZUSTZEPZACJN-HDQVETCESA-N
XLogP6.14
TPSA73.58 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.50
LogP ≤ 56.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(2Z,3Z)-2-(1-aminoethylidene)-6-methyl-N-[[3-[3-(trifluoromethoxy)phenoxy]phenyl]methyl]octa-3,5-dienamide
CID 143856539
(2Z,3Z)-2-(1-aminoethylidene)-N-[[4-[2-chloro-4-(trifluoromethyl)phenoxy]phenyl]methyl]-6-methylocta-3,5-dienamide
CID 143856475
(2Z,3Z)-2-(1-aminoethylidene)-N-[[3-(4-fluorophenoxy)phenyl]methyl]-6-methylocta-3,5-dienamide
CID 143856448
(2Z,3Z)-2-(1-aminoethylidene)-N-[[4-(4-methoxyphenyl)sulfanylphenyl]methyl]-6-methylocta-3,5-dienamide
CID 143856471
2-amino-3-methyl-N-[[4-(trifluoromethoxy)phenyl]methyl]pentanamide
CID 61258507
2-amino-N-[[4-(trifluoromethoxy)phenyl]methyl]pentanamide
CID 61258868
(2S)-2-amino-3,3-dimethyl-N-[[4-(trifluoromethoxy)phenyl]methyl]butanamide
CID 61260128
2-[4-(trifluoromethoxy)phenyl]-N-[[4-(trifluoromethoxy)phenyl]methyl]acetamide
CID 112829044
3-(ethylamino)-2-methyl-N-[[4-(trifluoromethoxy)phenyl]methyl]propanamide
CID 62838028
(2Z,3Z)-2-(1-aminoethylidene)-5-chloro-N-[[4-[(3E)-hexa-1,3,5-trien-3-yl]oxyphenyl]methyl]-6-methylocta-3,5-dienamide
CID 143856590
2-amino-2-methyl-N-[[4-(trifluoromethoxy)phenyl]methyl]pentanamide
CID 61259411
(2R)-2-amino-3-methoxy-N-[[4-(trifluoromethoxy)phenyl]methyl]propanamide;hydrochloride
CID 54757279

Frequently Asked Questions

What is the IUPAC name of (2Z,3Z)-2-(1-aminoethylidene)-6-methyl-N-[[4-[4-(trifluoromethoxy)phenoxy]phenyl]methyl]octa-3,5-dienamide?
The IUPAC name of (2Z,3Z)-2-(1-aminoethylidene)-6-methyl-N-[[4-[4-(trifluoromethoxy)phenoxy]phenyl]methyl]octa-3,5-dienamide (CID 143856449) is (2Z,3Z)-2-(1-aminoethylidene)-6-methyl-N-[[4-[4-(trifluoromethoxy)phenoxy]phenyl]methyl]octa-3,5-dienamide.
What is the SMILES notation for (2Z,3Z)-2-(1-aminoethylidene)-6-methyl-N-[[4-[4-(trifluoromethoxy)phenoxy]phenyl]methyl]octa-3,5-dienamide?
The canonical SMILES for (2Z,3Z)-2-(1-aminoethylidene)-6-methyl-N-[[4-[4-(trifluoromethoxy)phenoxy]phenyl]methyl]octa-3,5-dienamide is CCC(C)=C/C=C\C(C(=O)NCc1ccc(Oc2ccc(OC(F)(F)F)cc2)cc1)=C(/C)N.
What is the InChIKey of (2Z,3Z)-2-(1-aminoethylidene)-6-methyl-N-[[4-[4-(trifluoromethoxy)phenoxy]phenyl]methyl]octa-3,5-dienamide?
The InChIKey is KZZUSTZEPZACJN-HDQVETCESA-N. The full InChI is InChI=1S/C25H27F3N2O3/c1-4-17(2)6-5-7-23(18(3)29)24(31)30-16-19-8-10-20(11-9-19)32-21-12-14-22(15-13-21)33-25(26,27)28/h5-15H,4,16,29H2,1-3H3,(H,30,31)/b7-5-,17-6?,23-18-.
What are the key properties of (2Z,3Z)-2-(1-aminoethylidene)-6-methyl-N-[[4-[4-(trifluoromethoxy)phenoxy]phenyl]methyl]octa-3,5-dienamide?
(2Z,3Z)-2-(1-aminoethylidene)-6-methyl-N-[[4-[4-(trifluoromethoxy)phenoxy]phenyl]methyl]octa-3,5-dienamide has a molecular weight of 460.50 g/mol, XLogP of 6.14, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z,3Z)-2-(1-aminoethylidene)-6-methyl-N-[[4-[4-(trifluoromethoxy)phenoxy]phenyl]methyl]octa-3,5-dienamide is sourced from PubChem (CID 143856449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).