N-[(E,5E)-5-[(6Z)-6-[1-amino-2-(trifluoromethyl)prop-2-enylidene]-2-[(2,2,2-trifluoro-1-piperidin-4-ylethyl)amino]cyclohexa-2,4-dien-1-ylidene]-4-methylpent-2-enyl]cyclopropanecarboxamide

C27H34F6N4O — CID 178010395

IUPACN-[(E,5E)-5-[(6Z)-6-[1-amino-2-(trifluoromethyl)prop-2-enylidene]-2-[(2,2,2-trifluoro-1-piperidin-4-ylethyl)amino]cyclohexa-2,4-dien-1-ylidene]-4-methylpent-2-enyl]cyclopropanecarboxamide
SMILESC=C(/C(N)=c1\cccc(NC(C2CCNCC2)C(F)(F)F)\c1=C\C(C)/C=C/CNC(=O)C1CC1)C(F)(F)F
InChIInChI=1S/C27H34F6N4O/c1-16(5-4-12-36-25(38)19-8-9-19)15-21-20(23(34)17(2)26(28,29)30)6-3-7-22(21)37-24(27(31,32)33)18-10-13-35-14-11-18/h3-7,15-16,18-19,24,35,37H,2,8-14,34H2,1H3,(H,36,38)/b5-4+,21-15+,23-20-
InChIKeyQALJWZLHGMXEFH-HBFDSRAWSA-N
MW544.58 g/mol
LogP3.71
Rot. Bonds9

About N-[(E,5E)-5-[(6Z)-6-[1-amino-2-(trifluoromethyl)prop-2-enylidene]-2-[(2,2,2-trifluoro-1-piperidin-4-ylethyl)amino]cyclohexa-2,4-dien-1-ylidene]-4-methylpent-2-enyl]cyclopropanecarboxamide

N-[(E,5E)-5-[(6Z)-6-[1-amino-2-(trifluoromethyl)prop-2-enylidene]-2-[(2,2,2-trifluoro-1-piperidin-4-ylethyl)amino]cyclohexa-2,4-dien-1-ylidene]-4-methylpent-2-enyl]cyclopropanecarboxamide (PubChem CID 178010395) has the molecular formula C27H34F6N4O and a molecular weight of 544.58 g/mol. Its IUPAC name is N-[(E,5E)-5-[(6Z)-6-[1-amino-2-(trifluoromethyl)prop-2-enylidene]-2-[(2,2,2-trifluoro-1-piperidin-4-ylethyl)amino]cyclohexa-2,4-dien-1-ylidene]-4-methylpent-2-enyl]cyclopropanecarboxamide.

Molecular Properties

Compound NameN-[(E,5E)-5-[(6Z)-6-[1-amino-2-(trifluoromethyl)prop-2-enylidene]-2-[(2,2,2-trifluoro-1-piperidin-4-ylethyl)amino]cyclohexa-2,4-dien-1-ylidene]-4-methylpent-2-enyl]cyclopropanecarboxamide
PubChem CID178010395
Molecular FormulaC27H34F6N4O
Molecular Weight544.58 g/mol
Exact Mass544.26
IUPAC NameN-[(E,5E)-5-[(6Z)-6-[1-amino-2-(trifluoromethyl)prop-2-enylidene]-2-[(2,2,2-trifluoro-1-piperidin-4-ylethyl)amino]cyclohexa-2,4-dien-1-ylidene]-4-methylpent-2-enyl]cyclopropanecarboxamide
SMILESC=C(/C(N)=c1\cccc(NC(C2CCNCC2)C(F)(F)F)\c1=C\C(C)/C=C/CNC(=O)C1CC1)C(F)(F)F
InChIInChI=1S/C27H34F6N4O/c1-16(5-4-12-36-25(38)19-8-9-19)15-21-20(23(34)17(2)26(28,29)30)6-3-7-22(21)37-24(27(31,32)33)18-10-13-35-14-11-18/h3-7,15-16,18-19,24,35,37H,2,8-14,34H2,1H3,(H,36,38)/b5-4+,21-15+,23-20-
InChIKeyQALJWZLHGMXEFH-HBFDSRAWSA-N
XLogP3.71
TPSA79.18 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500544.58
LogP ≤ 53.71
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[(E,5E)-5-[(6Z)-6-[1-amino-2-(trifluoromethyl)prop-2-enylidene]-2-[(2,2,2-trifluoro-1-piperidin-4-ylethyl)amino]cyclohexa-2,4-dien-1-ylidene]-4-methylpent-2-enyl]cyclopropanecarboxamide?
The IUPAC name of N-[(E,5E)-5-[(6Z)-6-[1-amino-2-(trifluoromethyl)prop-2-enylidene]-2-[(2,2,2-trifluoro-1-piperidin-4-ylethyl)amino]cyclohexa-2,4-dien-1-ylidene]-4-methylpent-2-enyl]cyclopropanecarboxamide (CID 178010395) is N-[(E,5E)-5-[(6Z)-6-[1-amino-2-(trifluoromethyl)prop-2-enylidene]-2-[(2,2,2-trifluoro-1-piperidin-4-ylethyl)amino]cyclohexa-2,4-dien-1-ylidene]-4-methylpent-2-enyl]cyclopropanecarboxamide.
What is the SMILES notation for N-[(E,5E)-5-[(6Z)-6-[1-amino-2-(trifluoromethyl)prop-2-enylidene]-2-[(2,2,2-trifluoro-1-piperidin-4-ylethyl)amino]cyclohexa-2,4-dien-1-ylidene]-4-methylpent-2-enyl]cyclopropanecarboxamide?
The canonical SMILES for N-[(E,5E)-5-[(6Z)-6-[1-amino-2-(trifluoromethyl)prop-2-enylidene]-2-[(2,2,2-trifluoro-1-piperidin-4-ylethyl)amino]cyclohexa-2,4-dien-1-ylidene]-4-methylpent-2-enyl]cyclopropanecarboxamide is C=C(/C(N)=c1\cccc(NC(C2CCNCC2)C(F)(F)F)\c1=C\C(C)/C=C/CNC(=O)C1CC1)C(F)(F)F.
What is the InChIKey of N-[(E,5E)-5-[(6Z)-6-[1-amino-2-(trifluoromethyl)prop-2-enylidene]-2-[(2,2,2-trifluoro-1-piperidin-4-ylethyl)amino]cyclohexa-2,4-dien-1-ylidene]-4-methylpent-2-enyl]cyclopropanecarboxamide?
The InChIKey is QALJWZLHGMXEFH-HBFDSRAWSA-N. The full InChI is InChI=1S/C27H34F6N4O/c1-16(5-4-12-36-25(38)19-8-9-19)15-21-20(23(34)17(2)26(28,29)30)6-3-7-22(21)37-24(27(31,32)33)18-10-13-35-14-11-18/h3-7,15-16,18-19,24,35,37H,2,8-14,34H2,1H3,(H,36,38)/b5-4+,21-15+,23-20-.
What are the key properties of N-[(E,5E)-5-[(6Z)-6-[1-amino-2-(trifluoromethyl)prop-2-enylidene]-2-[(2,2,2-trifluoro-1-piperidin-4-ylethyl)amino]cyclohexa-2,4-dien-1-ylidene]-4-methylpent-2-enyl]cyclopropanecarboxamide?
N-[(E,5E)-5-[(6Z)-6-[1-amino-2-(trifluoromethyl)prop-2-enylidene]-2-[(2,2,2-trifluoro-1-piperidin-4-ylethyl)amino]cyclohexa-2,4-dien-1-ylidene]-4-methylpent-2-enyl]cyclopropanecarboxamide has a molecular weight of 544.58 g/mol, XLogP of 3.71, 9 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E,5E)-5-[(6Z)-6-[1-amino-2-(trifluoromethyl)prop-2-enylidene]-2-[(2,2,2-trifluoro-1-piperidin-4-ylethyl)amino]cyclohexa-2,4-dien-1-ylidene]-4-methylpent-2-enyl]cyclopropanecarboxamide is sourced from PubChem (CID 178010395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).