2-chloro-N-[(E)-3-methyl-2-morpholin-4-yl-4-[[2,2,2-trifluoro-1-(methylideneamino)ethylidene]amino]but-3-enyl]benzamide

C19H22ClF3N4O2 — CID 126683386

IUPAC2-chloro-N-[(E)-3-methyl-2-morpholin-4-yl-4-[[2,2,2-trifluoro-1-(methylideneamino)ethylidene]amino]but-3-enyl]benzamide
SMILESC=N/C(=N\C=C(/C)C(CNC(=O)c1ccccc1Cl)N1CCOCC1)C(F)(F)F
InChIInChI=1S/C19H22ClF3N4O2/c1-13(11-26-18(24-2)19(21,22)23)16(27-7-9-29-10-8-27)12-25-17(28)14-5-3-4-6-15(14)20/h3-6,11,16H,2,7-10,12H2,1H3,(H,25,28)/b13-11+,26-18-
InChIKeyCJPAIPAQXLVBRN-UCSQFRGQSA-N
MW430.86 g/mol
LogP3.34
Rot. Bonds6

About 2-chloro-N-[(E)-3-methyl-2-morpholin-4-yl-4-[[2,2,2-trifluoro-1-(methylideneamino)ethylidene]amino]but-3-enyl]benzamide

2-chloro-N-[(E)-3-methyl-2-morpholin-4-yl-4-[[2,2,2-trifluoro-1-(methylideneamino)ethylidene]amino]but-3-enyl]benzamide (PubChem CID 126683386) has the molecular formula C19H22ClF3N4O2 and a molecular weight of 430.86 g/mol. Its IUPAC name is 2-chloro-N-[(E)-3-methyl-2-morpholin-4-yl-4-[[2,2,2-trifluoro-1-(methylideneamino)ethylidene]amino]but-3-enyl]benzamide.

Molecular Properties

Compound Name2-chloro-N-[(E)-3-methyl-2-morpholin-4-yl-4-[[2,2,2-trifluoro-1-(methylideneamino)ethylidene]amino]but-3-enyl]benzamide
PubChem CID126683386
Molecular FormulaC19H22ClF3N4O2
Molecular Weight430.86 g/mol
Exact Mass430.14
IUPAC Name2-chloro-N-[(E)-3-methyl-2-morpholin-4-yl-4-[[2,2,2-trifluoro-1-(methylideneamino)ethylidene]amino]but-3-enyl]benzamide
SMILESC=N/C(=N\C=C(/C)C(CNC(=O)c1ccccc1Cl)N1CCOCC1)C(F)(F)F
InChIInChI=1S/C19H22ClF3N4O2/c1-13(11-26-18(24-2)19(21,22)23)16(27-7-9-29-10-8-27)12-25-17(28)14-5-3-4-6-15(14)20/h3-6,11,16H,2,7-10,12H2,1H3,(H,25,28)/b13-11+,26-18-
InChIKeyCJPAIPAQXLVBRN-UCSQFRGQSA-N
XLogP3.34
TPSA66.29 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.86
LogP ≤ 53.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[(E)-3-methyl-2-morpholin-4-yl-4-[[2,2,2-trifluoro-1-(methylideneamino)ethylidene]amino]but-3-enyl]benzamide?
The IUPAC name of 2-chloro-N-[(E)-3-methyl-2-morpholin-4-yl-4-[[2,2,2-trifluoro-1-(methylideneamino)ethylidene]amino]but-3-enyl]benzamide (CID 126683386) is 2-chloro-N-[(E)-3-methyl-2-morpholin-4-yl-4-[[2,2,2-trifluoro-1-(methylideneamino)ethylidene]amino]but-3-enyl]benzamide.
What is the SMILES notation for 2-chloro-N-[(E)-3-methyl-2-morpholin-4-yl-4-[[2,2,2-trifluoro-1-(methylideneamino)ethylidene]amino]but-3-enyl]benzamide?
The canonical SMILES for 2-chloro-N-[(E)-3-methyl-2-morpholin-4-yl-4-[[2,2,2-trifluoro-1-(methylideneamino)ethylidene]amino]but-3-enyl]benzamide is C=N/C(=N\C=C(/C)C(CNC(=O)c1ccccc1Cl)N1CCOCC1)C(F)(F)F.
What is the InChIKey of 2-chloro-N-[(E)-3-methyl-2-morpholin-4-yl-4-[[2,2,2-trifluoro-1-(methylideneamino)ethylidene]amino]but-3-enyl]benzamide?
The InChIKey is CJPAIPAQXLVBRN-UCSQFRGQSA-N. The full InChI is InChI=1S/C19H22ClF3N4O2/c1-13(11-26-18(24-2)19(21,22)23)16(27-7-9-29-10-8-27)12-25-17(28)14-5-3-4-6-15(14)20/h3-6,11,16H,2,7-10,12H2,1H3,(H,25,28)/b13-11+,26-18-.
What are the key properties of 2-chloro-N-[(E)-3-methyl-2-morpholin-4-yl-4-[[2,2,2-trifluoro-1-(methylideneamino)ethylidene]amino]but-3-enyl]benzamide?
2-chloro-N-[(E)-3-methyl-2-morpholin-4-yl-4-[[2,2,2-trifluoro-1-(methylideneamino)ethylidene]amino]but-3-enyl]benzamide has a molecular weight of 430.86 g/mol, XLogP of 3.34, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[(E)-3-methyl-2-morpholin-4-yl-4-[[2,2,2-trifluoro-1-(methylideneamino)ethylidene]amino]but-3-enyl]benzamide is sourced from PubChem (CID 126683386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).