(2E,4E)-2-(6-amino-3,5-dimethylcyclohexa-1,3-dien-1-yl)-N-methyl-N-[(2S)-1-pyrrolidin-1-ylbutan-2-yl]-4-[[5-(trifluoromethyl)cyclohepta-1,4,6-trien-1-yl]methylamino]hexa-2,4-dienamide

C32H45F3N4O — CID 142941314

IUPAC(2E,4E)-2-(6-amino-3,5-dimethylcyclohexa-1,3-dien-1-yl)-N-methyl-N-[(2S)-1-pyrrolidin-1-ylbutan-2-yl]-4-[[5-(trifluoromethyl)cyclohepta-1,4,6-trien-1-yl]methylamino]hexa-2,4-dienamide
SMILESC/C=C(\C=C(\C(=O)N(C)[C@@H](CC)CN1CCCC1)C1=CC(C)=CC(C)C1N)NCC1=CCC=C(C(F)(F)F)C=C1
InChIInChI=1S/C32H45F3N4O/c1-6-26(37-20-24-11-10-12-25(14-13-24)32(33,34)35)19-29(28-18-22(3)17-23(4)30(28)36)31(40)38(5)27(7-2)21-39-15-8-9-16-39/h6,11-14,17-19,23,27,30,37H,7-10,15-16,20-21,36H2,1-5H3/b26-6+,29-19+/t23?,27-,30?/m0/s1
InChIKeyNXUGPFZPGXSWDK-ZLSMGLRCSA-N
MW558.73 g/mol
LogP5.96
Rot. Bonds10

About (2E,4E)-2-(6-amino-3,5-dimethylcyclohexa-1,3-dien-1-yl)-N-methyl-N-[(2S)-1-pyrrolidin-1-ylbutan-2-yl]-4-[[5-(trifluoromethyl)cyclohepta-1,4,6-trien-1-yl]methylamino]hexa-2,4-dienamide

(2E,4E)-2-(6-amino-3,5-dimethylcyclohexa-1,3-dien-1-yl)-N-methyl-N-[(2S)-1-pyrrolidin-1-ylbutan-2-yl]-4-[[5-(trifluoromethyl)cyclohepta-1,4,6-trien-1-yl]methylamino]hexa-2,4-dienamide (PubChem CID 142941314) has the molecular formula C32H45F3N4O and a molecular weight of 558.73 g/mol. Its IUPAC name is (2E,4E)-2-(6-amino-3,5-dimethylcyclohexa-1,3-dien-1-yl)-N-methyl-N-[(2S)-1-pyrrolidin-1-ylbutan-2-yl]-4-[[5-(trifluoromethyl)cyclohepta-1,4,6-trien-1-yl]methylamino]hexa-2,4-dienamide.

Molecular Properties

Compound Name(2E,4E)-2-(6-amino-3,5-dimethylcyclohexa-1,3-dien-1-yl)-N-methyl-N-[(2S)-1-pyrrolidin-1-ylbutan-2-yl]-4-[[5-(trifluoromethyl)cyclohepta-1,4,6-trien-1-yl]methylamino]hexa-2,4-dienamide
PubChem CID142941314
Molecular FormulaC32H45F3N4O
Molecular Weight558.73 g/mol
Exact Mass558.35
IUPAC Name(2E,4E)-2-(6-amino-3,5-dimethylcyclohexa-1,3-dien-1-yl)-N-methyl-N-[(2S)-1-pyrrolidin-1-ylbutan-2-yl]-4-[[5-(trifluoromethyl)cyclohepta-1,4,6-trien-1-yl]methylamino]hexa-2,4-dienamide
SMILESC/C=C(\C=C(\C(=O)N(C)[C@@H](CC)CN1CCCC1)C1=CC(C)=CC(C)C1N)NCC1=CCC=C(C(F)(F)F)C=C1
InChIInChI=1S/C32H45F3N4O/c1-6-26(37-20-24-11-10-12-25(14-13-24)32(33,34)35)19-29(28-18-22(3)17-23(4)30(28)36)31(40)38(5)27(7-2)21-39-15-8-9-16-39/h6,11-14,17-19,23,27,30,37H,7-10,15-16,20-21,36H2,1-5H3/b26-6+,29-19+/t23?,27-,30?/m0/s1
InChIKeyNXUGPFZPGXSWDK-ZLSMGLRCSA-N
XLogP5.96
TPSA61.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500558.73
LogP ≤ 55.96
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'}

Analyze (2E,4E)-2-(6-amino-3,5-dimethylcyclohexa-1,3-dien-1-yl)-N-methyl-N-[(2S)-1-pyrrolidin-1-ylbutan-2-yl]-4-[[5-(trifluoromethyl)cyclohepta-1,4,6-trien-1-yl]methylamino]hexa-2,4-dienamide with MolForge

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

Launch Full Analysis

Related Compounds

2-amino-5,5,5-trifluoro-N-[(2S)-1-[(3-methyl-4-oxo-2,8,9,9a-tetrahydro-1H-3-benzazepin-5-yl)amino]-1-oxopropan-2-yl]pentanamide
CID 20589517
(2S)-2-amino-5,5,5-trifluoro-N-[(2S)-1-[(3-methyl-4-oxo-2,8,9,9a-tetrahydro-1H-3-benzazepin-5-yl)amino]-1-oxopropan-2-yl]pentanamide
CID 70086543
(2E,4E)-2-(6-amino-3,5-dimethylcyclohexa-1,3-dien-1-yl)-N-methyl-N-[(2S)-1-pyrrolidin-1-ylbutan-2-yl]-4-[[5-(trifluoromethyl)cyclohepta-1,4,6-trien-1-yl]methylamino]hexa-2,4-dienamide;ethane
CID 142941313
6,6-difluoro-3-methyl-2-methylidene-N-prop-2-enylheptanamide;2,2-dimethylpropane;ethene;1-ethyl-1-methylcyclohexane;1-N'-[2-(4-ethyl-2-prop-1-en-2-ylpyrrolidin-1-yl)-4,4-dimethylpent-1-en-3-yl]-1-N,1-N'-dimethylethene-1,1-diamine;(3Z,5E)-6-methyl-5-propylocta-1,3,5-triene;prop-1-ene
CID 143361284
1-[[5-fluoro-7-(2-methylpropyl)-3a,7a-dihydro-1H-indol-2-yl]methyl]-3-[(E)-6-oxo-6-pyrrolidin-1-ylhex-4-enyl]pyridin-2-one
CID 170075543

Frequently Asked Questions

What is the IUPAC name of (2E,4E)-2-(6-amino-3,5-dimethylcyclohexa-1,3-dien-1-yl)-N-methyl-N-[(2S)-1-pyrrolidin-1-ylbutan-2-yl]-4-[[5-(trifluoromethyl)cyclohepta-1,4,6-trien-1-yl]methylamino]hexa-2,4-dienamide?
The IUPAC name of (2E,4E)-2-(6-amino-3,5-dimethylcyclohexa-1,3-dien-1-yl)-N-methyl-N-[(2S)-1-pyrrolidin-1-ylbutan-2-yl]-4-[[5-(trifluoromethyl)cyclohepta-1,4,6-trien-1-yl]methylamino]hexa-2,4-dienamide (CID 142941314) is (2E,4E)-2-(6-amino-3,5-dimethylcyclohexa-1,3-dien-1-yl)-N-methyl-N-[(2S)-1-pyrrolidin-1-ylbutan-2-yl]-4-[[5-(trifluoromethyl)cyclohepta-1,4,6-trien-1-yl]methylamino]hexa-2,4-dienamide.
What is the SMILES notation for (2E,4E)-2-(6-amino-3,5-dimethylcyclohexa-1,3-dien-1-yl)-N-methyl-N-[(2S)-1-pyrrolidin-1-ylbutan-2-yl]-4-[[5-(trifluoromethyl)cyclohepta-1,4,6-trien-1-yl]methylamino]hexa-2,4-dienamide?
The canonical SMILES for (2E,4E)-2-(6-amino-3,5-dimethylcyclohexa-1,3-dien-1-yl)-N-methyl-N-[(2S)-1-pyrrolidin-1-ylbutan-2-yl]-4-[[5-(trifluoromethyl)cyclohepta-1,4,6-trien-1-yl]methylamino]hexa-2,4-dienamide is C/C=C(\C=C(\C(=O)N(C)[C@@H](CC)CN1CCCC1)C1=CC(C)=CC(C)C1N)NCC1=CCC=C(C(F)(F)F)C=C1.
What is the InChIKey of (2E,4E)-2-(6-amino-3,5-dimethylcyclohexa-1,3-dien-1-yl)-N-methyl-N-[(2S)-1-pyrrolidin-1-ylbutan-2-yl]-4-[[5-(trifluoromethyl)cyclohepta-1,4,6-trien-1-yl]methylamino]hexa-2,4-dienamide?
The InChIKey is NXUGPFZPGXSWDK-ZLSMGLRCSA-N. The full InChI is InChI=1S/C32H45F3N4O/c1-6-26(37-20-24-11-10-12-25(14-13-24)32(33,34)35)19-29(28-18-22(3)17-23(4)30(28)36)31(40)38(5)27(7-2)21-39-15-8-9-16-39/h6,11-14,17-19,23,27,30,37H,7-10,15-16,20-21,36H2,1-5H3/b26-6+,29-19+/t23?,27-,30?/m0/s1.
What are the key properties of (2E,4E)-2-(6-amino-3,5-dimethylcyclohexa-1,3-dien-1-yl)-N-methyl-N-[(2S)-1-pyrrolidin-1-ylbutan-2-yl]-4-[[5-(trifluoromethyl)cyclohepta-1,4,6-trien-1-yl]methylamino]hexa-2,4-dienamide?
(2E,4E)-2-(6-amino-3,5-dimethylcyclohexa-1,3-dien-1-yl)-N-methyl-N-[(2S)-1-pyrrolidin-1-ylbutan-2-yl]-4-[[5-(trifluoromethyl)cyclohepta-1,4,6-trien-1-yl]methylamino]hexa-2,4-dienamide has a molecular weight of 558.73 g/mol, XLogP of 5.96, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,4E)-2-(6-amino-3,5-dimethylcyclohexa-1,3-dien-1-yl)-N-methyl-N-[(2S)-1-pyrrolidin-1-ylbutan-2-yl]-4-[[5-(trifluoromethyl)cyclohepta-1,4,6-trien-1-yl]methylamino]hexa-2,4-dienamide is sourced from PubChem (CID 142941314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).