(2E,3E)-2-ethylidene-N-[1-(5-methylsulfonyl-2-morpholin-4-ylphenyl)ethenyl]-N-propyl-4-(trifluoromethyl)hexa-3,5-dien-1-amine

C25H33F3N2O3S — CID 143270884

IUPAC(2E,3E)-2-ethylidene-N-[1-(5-methylsulfonyl-2-morpholin-4-ylphenyl)ethenyl]-N-propyl-4-(trifluoromethyl)hexa-3,5-dien-1-amine
SMILESC=C/C(=C\C(=C/C)CN(CCC)C(=C)c1cc(S(C)(=O)=O)ccc1N1CCOCC1)C(F)(F)F
InChIInChI=1S/C25H33F3N2O3S/c1-6-11-30(18-20(7-2)16-21(8-3)25(26,27)28)19(4)23-17-22(34(5,31)32)9-10-24(23)29-12-14-33-15-13-29/h7-10,16-17H,3-4,6,11-15,18H2,1-2,5H3/b20-7+,21-16+
InChIKeyKGVVPROOMHQYER-FGYQQNQJSA-N
MW498.61 g/mol
LogP5.23
Rot. Bonds10

About (2E,3E)-2-ethylidene-N-[1-(5-methylsulfonyl-2-morpholin-4-ylphenyl)ethenyl]-N-propyl-4-(trifluoromethyl)hexa-3,5-dien-1-amine

(2E,3E)-2-ethylidene-N-[1-(5-methylsulfonyl-2-morpholin-4-ylphenyl)ethenyl]-N-propyl-4-(trifluoromethyl)hexa-3,5-dien-1-amine (PubChem CID 143270884) has the molecular formula C25H33F3N2O3S and a molecular weight of 498.61 g/mol. Its IUPAC name is (2E,3E)-2-ethylidene-N-[1-(5-methylsulfonyl-2-morpholin-4-ylphenyl)ethenyl]-N-propyl-4-(trifluoromethyl)hexa-3,5-dien-1-amine.

Molecular Properties

Compound Name(2E,3E)-2-ethylidene-N-[1-(5-methylsulfonyl-2-morpholin-4-ylphenyl)ethenyl]-N-propyl-4-(trifluoromethyl)hexa-3,5-dien-1-amine
PubChem CID143270884
Molecular FormulaC25H33F3N2O3S
Molecular Weight498.61 g/mol
Exact Mass498.22
IUPAC Name(2E,3E)-2-ethylidene-N-[1-(5-methylsulfonyl-2-morpholin-4-ylphenyl)ethenyl]-N-propyl-4-(trifluoromethyl)hexa-3,5-dien-1-amine
SMILESC=C/C(=C\C(=C/C)CN(CCC)C(=C)c1cc(S(C)(=O)=O)ccc1N1CCOCC1)C(F)(F)F
InChIInChI=1S/C25H33F3N2O3S/c1-6-11-30(18-20(7-2)16-21(8-3)25(26,27)28)19(4)23-17-22(34(5,31)32)9-10-24(23)29-12-14-33-15-13-29/h7-10,16-17H,3-4,6,11-15,18H2,1-2,5H3/b20-7+,21-16+
InChIKeyKGVVPROOMHQYER-FGYQQNQJSA-N
XLogP5.23
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.61
LogP ≤ 55.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (2E,3E)-2-ethylidene-N-[1-(5-methylsulfonyl-2-morpholin-4-ylphenyl)ethenyl]-N-propyl-4-(trifluoromethyl)hexa-3,5-dien-1-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2E,3E)-2-ethylidene-N-[1-(5-methylsulfonyl-2-morpholin-4-ylphenyl)ethenyl]-N-propyl-4-(trifluoromethyl)hexa-3,5-dien-1-amine?
The IUPAC name of (2E,3E)-2-ethylidene-N-[1-(5-methylsulfonyl-2-morpholin-4-ylphenyl)ethenyl]-N-propyl-4-(trifluoromethyl)hexa-3,5-dien-1-amine (CID 143270884) is (2E,3E)-2-ethylidene-N-[1-(5-methylsulfonyl-2-morpholin-4-ylphenyl)ethenyl]-N-propyl-4-(trifluoromethyl)hexa-3,5-dien-1-amine.
What is the SMILES notation for (2E,3E)-2-ethylidene-N-[1-(5-methylsulfonyl-2-morpholin-4-ylphenyl)ethenyl]-N-propyl-4-(trifluoromethyl)hexa-3,5-dien-1-amine?
The canonical SMILES for (2E,3E)-2-ethylidene-N-[1-(5-methylsulfonyl-2-morpholin-4-ylphenyl)ethenyl]-N-propyl-4-(trifluoromethyl)hexa-3,5-dien-1-amine is C=C/C(=C\C(=C/C)CN(CCC)C(=C)c1cc(S(C)(=O)=O)ccc1N1CCOCC1)C(F)(F)F.
What is the InChIKey of (2E,3E)-2-ethylidene-N-[1-(5-methylsulfonyl-2-morpholin-4-ylphenyl)ethenyl]-N-propyl-4-(trifluoromethyl)hexa-3,5-dien-1-amine?
The InChIKey is KGVVPROOMHQYER-FGYQQNQJSA-N. The full InChI is InChI=1S/C25H33F3N2O3S/c1-6-11-30(18-20(7-2)16-21(8-3)25(26,27)28)19(4)23-17-22(34(5,31)32)9-10-24(23)29-12-14-33-15-13-29/h7-10,16-17H,3-4,6,11-15,18H2,1-2,5H3/b20-7+,21-16+.
What are the key properties of (2E,3E)-2-ethylidene-N-[1-(5-methylsulfonyl-2-morpholin-4-ylphenyl)ethenyl]-N-propyl-4-(trifluoromethyl)hexa-3,5-dien-1-amine?
(2E,3E)-2-ethylidene-N-[1-(5-methylsulfonyl-2-morpholin-4-ylphenyl)ethenyl]-N-propyl-4-(trifluoromethyl)hexa-3,5-dien-1-amine has a molecular weight of 498.61 g/mol, XLogP of 5.23, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,3E)-2-ethylidene-N-[1-(5-methylsulfonyl-2-morpholin-4-ylphenyl)ethenyl]-N-propyl-4-(trifluoromethyl)hexa-3,5-dien-1-amine is sourced from PubChem (CID 143270884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).