3-(4-methoxyphenyl)-N-[(Z)-1-[4-[(2,2,2-trifluoroacetyl)amino]phenyl]ethylideneamino]propanamide

C20H20F3N3O3 — CID 19631671

IUPAC3-(4-methoxyphenyl)-N-[(Z)-1-[4-[(2,2,2-trifluoroacetyl)amino]phenyl]ethylideneamino]propanamide
SMILESCOc1ccc(CCC(=O)N/N=C(/C)c2ccc(NC(=O)C(F)(F)F)cc2)cc1
InChIInChI=1S/C20H20F3N3O3/c1-13(15-6-8-16(9-7-15)24-19(28)20(21,22)23)25-26-18(27)12-5-14-3-10-17(29-2)11-4-14/h3-4,6-11H,5,12H2,1-2H3,(H,24,28)(H,26,27)/b25-13-
InChIKeySAAGBJRHUBMQMQ-MXAYSNPKSA-N
MW407.39 g/mol
LogP3.67
Rot. Bonds7

About 3-(4-methoxyphenyl)-N-[(Z)-1-[4-[(2,2,2-trifluoroacetyl)amino]phenyl]ethylideneamino]propanamide

3-(4-methoxyphenyl)-N-[(Z)-1-[4-[(2,2,2-trifluoroacetyl)amino]phenyl]ethylideneamino]propanamide (PubChem CID 19631671) has the molecular formula C20H20F3N3O3 and a molecular weight of 407.39 g/mol. Its IUPAC name is 3-(4-methoxyphenyl)-N-[(Z)-1-[4-[(2,2,2-trifluoroacetyl)amino]phenyl]ethylideneamino]propanamide.

Molecular Properties

Compound Name3-(4-methoxyphenyl)-N-[(Z)-1-[4-[(2,2,2-trifluoroacetyl)amino]phenyl]ethylideneamino]propanamide
PubChem CID19631671
Molecular FormulaC20H20F3N3O3
Molecular Weight407.39 g/mol
Exact Mass407.15
IUPAC Name3-(4-methoxyphenyl)-N-[(Z)-1-[4-[(2,2,2-trifluoroacetyl)amino]phenyl]ethylideneamino]propanamide
SMILESCOc1ccc(CCC(=O)N/N=C(/C)c2ccc(NC(=O)C(F)(F)F)cc2)cc1
InChIInChI=1S/C20H20F3N3O3/c1-13(15-6-8-16(9-7-15)24-19(28)20(21,22)23)25-26-18(27)12-5-14-3-10-17(29-2)11-4-14/h3-4,6-11H,5,12H2,1-2H3,(H,24,28)(H,26,27)/b25-13-
InChIKeySAAGBJRHUBMQMQ-MXAYSNPKSA-N
XLogP3.67
TPSA79.79 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.39
LogP ≤ 53.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2,2,2-trifluoro-N-[3-[(E)-N-[[2-(4-methoxyphenyl)acetyl]amino]-C-methylcarbonimidoyl]phenyl]acetamide
CID 40532050
2,2,2-trifluoro-N-[4-[(E)-N-[[2-(4-hydroxyphenyl)acetyl]amino]-C-methylcarbonimidoyl]phenyl]acetamide
CID 17337912
N-[(Z)-1-[4-[(2,2,2-trifluoroacetyl)amino]phenyl]ethylideneamino]heptanamide
CID 6379660
N-[4-[(Z)-N-[[2-(4-chlorophenoxy)acetyl]amino]-C-methylcarbonimidoyl]phenyl]-2,2,2-trifluoroacetamide
CID 6271601
N,N'-bis[1-(4-methoxyphenyl)ethylideneamino]octanediamide
CID 3411990
N-[(E)-1-(4-methoxyphenyl)ethylideneamino]butanamide
CID 17340092
2,2,2-trifluoro-N-[4-[(E)-C-methyl-N-[[2-(4-nitrophenyl)acetyl]amino]carbonimidoyl]phenyl]acetamide
CID 7114942
2,2,2-trifluoro-N-[4-[C-methyl-N-[[2-(4-nitrophenyl)acetyl]amino]carbonimidoyl]phenyl]acetamide
CID 3429215
(3Z)-N-(4-methoxyphenyl)-3-(3-phenylpropanoylhydrazinylidene)butanamide
CID 6382811
4-methoxy-N-[1-[3-[(2,2,2-trifluoroacetyl)amino]phenyl]ethylideneamino]benzamide
CID 1004731
N-[1-(4-ethylphenyl)ethylideneamino]-2-(4-methoxyphenyl)acetamide
CID 4247577
2-methoxy-N-[(Z)-1-[4-[(2,2,2-trifluoroacetyl)amino]phenyl]ethylideneamino]benzamide
CID 6084116

Frequently Asked Questions

What is the IUPAC name of 3-(4-methoxyphenyl)-N-[(Z)-1-[4-[(2,2,2-trifluoroacetyl)amino]phenyl]ethylideneamino]propanamide?
The IUPAC name of 3-(4-methoxyphenyl)-N-[(Z)-1-[4-[(2,2,2-trifluoroacetyl)amino]phenyl]ethylideneamino]propanamide (CID 19631671) is 3-(4-methoxyphenyl)-N-[(Z)-1-[4-[(2,2,2-trifluoroacetyl)amino]phenyl]ethylideneamino]propanamide.
What is the SMILES notation for 3-(4-methoxyphenyl)-N-[(Z)-1-[4-[(2,2,2-trifluoroacetyl)amino]phenyl]ethylideneamino]propanamide?
The canonical SMILES for 3-(4-methoxyphenyl)-N-[(Z)-1-[4-[(2,2,2-trifluoroacetyl)amino]phenyl]ethylideneamino]propanamide is COc1ccc(CCC(=O)N/N=C(/C)c2ccc(NC(=O)C(F)(F)F)cc2)cc1.
What is the InChIKey of 3-(4-methoxyphenyl)-N-[(Z)-1-[4-[(2,2,2-trifluoroacetyl)amino]phenyl]ethylideneamino]propanamide?
The InChIKey is SAAGBJRHUBMQMQ-MXAYSNPKSA-N. The full InChI is InChI=1S/C20H20F3N3O3/c1-13(15-6-8-16(9-7-15)24-19(28)20(21,22)23)25-26-18(27)12-5-14-3-10-17(29-2)11-4-14/h3-4,6-11H,5,12H2,1-2H3,(H,24,28)(H,26,27)/b25-13-.
What are the key properties of 3-(4-methoxyphenyl)-N-[(Z)-1-[4-[(2,2,2-trifluoroacetyl)amino]phenyl]ethylideneamino]propanamide?
3-(4-methoxyphenyl)-N-[(Z)-1-[4-[(2,2,2-trifluoroacetyl)amino]phenyl]ethylideneamino]propanamide has a molecular weight of 407.39 g/mol, XLogP of 3.67, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-methoxyphenyl)-N-[(Z)-1-[4-[(2,2,2-trifluoroacetyl)amino]phenyl]ethylideneamino]propanamide is sourced from PubChem (CID 19631671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).