(2Z,3Z)-2-(1-aminoethylidene)-N-[[4-[2-chloro-4-(trifluoromethyl)phenoxy]phenyl]methyl]-6-methylocta-3,5-dienamide

C25H26ClF3N2O2 — CID 143856475

IUPAC(2Z,3Z)-2-(1-aminoethylidene)-N-[[4-[2-chloro-4-(trifluoromethyl)phenoxy]phenyl]methyl]-6-methylocta-3,5-dienamide
SMILESCCC(C)=C/C=C\C(C(=O)NCc1ccc(Oc2ccc(C(F)(F)F)cc2Cl)cc1)=C(/C)N
InChIInChI=1S/C25H26ClF3N2O2/c1-4-16(2)6-5-7-21(17(3)30)24(32)31-15-18-8-11-20(12-9-18)33-23-13-10-19(14-22(23)26)25(27,28)29/h5-14H,4,15,30H2,1-3H3,(H,31,32)/b7-5-,16-6?,21-17-
InChIKeyLRNYAEOEZMJXPI-BTZGRMKJSA-N
MW478.94 g/mol
LogP6.91
Rot. Bonds8

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

(2Z,3Z)-2-(1-aminoethylidene)-N-[[4-[2-chloro-4-(trifluoromethyl)phenoxy]phenyl]methyl]-6-methylocta-3,5-dienamide (PubChem CID 143856475) has the molecular formula C25H26ClF3N2O2 and a molecular weight of 478.94 g/mol. Its IUPAC name is (2Z,3Z)-2-(1-aminoethylidene)-N-[[4-[2-chloro-4-(trifluoromethyl)phenoxy]phenyl]methyl]-6-methylocta-3,5-dienamide.

Molecular Properties

Compound Name(2Z,3Z)-2-(1-aminoethylidene)-N-[[4-[2-chloro-4-(trifluoromethyl)phenoxy]phenyl]methyl]-6-methylocta-3,5-dienamide
PubChem CID143856475
Molecular FormulaC25H26ClF3N2O2
Molecular Weight478.94 g/mol
Exact Mass478.16
IUPAC Name(2Z,3Z)-2-(1-aminoethylidene)-N-[[4-[2-chloro-4-(trifluoromethyl)phenoxy]phenyl]methyl]-6-methylocta-3,5-dienamide
SMILESCCC(C)=C/C=C\C(C(=O)NCc1ccc(Oc2ccc(C(F)(F)F)cc2Cl)cc1)=C(/C)N
InChIInChI=1S/C25H26ClF3N2O2/c1-4-16(2)6-5-7-21(17(3)30)24(32)31-15-18-8-11-20(12-9-18)33-23-13-10-19(14-22(23)26)25(27,28)29/h5-14H,4,15,30H2,1-3H3,(H,31,32)/b7-5-,16-6?,21-17-
InChIKeyLRNYAEOEZMJXPI-BTZGRMKJSA-N
XLogP6.91
TPSA64.35 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.94
LogP ≤ 56.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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 (2Z,3Z)-2-(1-aminoethylidene)-N-[[4-[2-chloro-4-(trifluoromethyl)phenoxy]phenyl]methyl]-6-methylocta-3,5-dienamide?
The IUPAC name of (2Z,3Z)-2-(1-aminoethylidene)-N-[[4-[2-chloro-4-(trifluoromethyl)phenoxy]phenyl]methyl]-6-methylocta-3,5-dienamide (CID 143856475) is (2Z,3Z)-2-(1-aminoethylidene)-N-[[4-[2-chloro-4-(trifluoromethyl)phenoxy]phenyl]methyl]-6-methylocta-3,5-dienamide.
What is the SMILES notation for (2Z,3Z)-2-(1-aminoethylidene)-N-[[4-[2-chloro-4-(trifluoromethyl)phenoxy]phenyl]methyl]-6-methylocta-3,5-dienamide?
The canonical SMILES for (2Z,3Z)-2-(1-aminoethylidene)-N-[[4-[2-chloro-4-(trifluoromethyl)phenoxy]phenyl]methyl]-6-methylocta-3,5-dienamide is CCC(C)=C/C=C\C(C(=O)NCc1ccc(Oc2ccc(C(F)(F)F)cc2Cl)cc1)=C(/C)N.
What is the InChIKey of (2Z,3Z)-2-(1-aminoethylidene)-N-[[4-[2-chloro-4-(trifluoromethyl)phenoxy]phenyl]methyl]-6-methylocta-3,5-dienamide?
The InChIKey is LRNYAEOEZMJXPI-BTZGRMKJSA-N. The full InChI is InChI=1S/C25H26ClF3N2O2/c1-4-16(2)6-5-7-21(17(3)30)24(32)31-15-18-8-11-20(12-9-18)33-23-13-10-19(14-22(23)26)25(27,28)29/h5-14H,4,15,30H2,1-3H3,(H,31,32)/b7-5-,16-6?,21-17-.
What are the key properties of (2Z,3Z)-2-(1-aminoethylidene)-N-[[4-[2-chloro-4-(trifluoromethyl)phenoxy]phenyl]methyl]-6-methylocta-3,5-dienamide?
(2Z,3Z)-2-(1-aminoethylidene)-N-[[4-[2-chloro-4-(trifluoromethyl)phenoxy]phenyl]methyl]-6-methylocta-3,5-dienamide has a molecular weight of 478.94 g/mol, XLogP of 6.91, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z,3Z)-2-(1-aminoethylidene)-N-[[4-[2-chloro-4-(trifluoromethyl)phenoxy]phenyl]methyl]-6-methylocta-3,5-dienamide is sourced from PubChem (CID 143856475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).