(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

C36H57F3N4O — CID 142941313

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;ethane
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.CC.CC
InChIInChI=1S/C32H45F3N4O.2C2H6/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;2*1-2/h6,11-14,17-19,23,27,30,37H,7-10,15-16,20-21,36H2,1-5H3;2*1-2H3/b26-6+,29-19+;;/t23?,27-,30?;;/m0../s1
InChIKeySYQKNWWCKIPIIX-ABVWCGSHSA-N
MW618.87 g/mol
LogP8.02
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;ethane

(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 (PubChem CID 142941313) has the molecular formula C36H57F3N4O and a molecular weight of 618.87 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;ethane.

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;ethane
PubChem CID142941313
Molecular FormulaC36H57F3N4O
Molecular Weight618.87 g/mol
Exact Mass618.45
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;ethane
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.CC.CC
InChIInChI=1S/C32H45F3N4O.2C2H6/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;2*1-2/h6,11-14,17-19,23,27,30,37H,7-10,15-16,20-21,36H2,1-5H3;2*1-2H3/b26-6+,29-19+;;/t23?,27-,30?;;/m0../s1
InChIKeySYQKNWWCKIPIIX-ABVWCGSHSA-N
XLogP8.02
TPSA61.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500618.87
LogP ≤ 58.02
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;ethane with MolForge

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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
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
(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

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;ethane?
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;ethane (CID 142941313) 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;ethane.
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;ethane?
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;ethane 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.CC.CC.
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;ethane?
The InChIKey is SYQKNWWCKIPIIX-ABVWCGSHSA-N. The full InChI is InChI=1S/C32H45F3N4O.2C2H6/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;2*1-2/h6,11-14,17-19,23,27,30,37H,7-10,15-16,20-21,36H2,1-5H3;2*1-2H3/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;ethane?
(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 has a molecular weight of 618.87 g/mol, XLogP of 8.02, 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;ethane is sourced from PubChem (CID 142941313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).