N-[4-[(Z)-N-[[2-(4-chlorophenoxy)acetyl]amino]-C-methylcarbonimidoyl]phenyl]-2,2,2-trifluoroacetamide

C18H15ClF3N3O3 — CID 6271601

IUPACN-[4-[(Z)-N-[[2-(4-chlorophenoxy)acetyl]amino]-C-methylcarbonimidoyl]phenyl]-2,2,2-trifluoroacetamide
SMILESC/C(=N/NC(=O)COc1ccc(Cl)cc1)c1ccc(NC(=O)C(F)(F)F)cc1
InChIInChI=1S/C18H15ClF3N3O3/c1-11(12-2-6-14(7-3-12)23-17(27)18(20,21)22)24-25-16(26)10-28-15-8-4-13(19)5-9-15/h2-9H,10H2,1H3,(H,23,27)(H,25,26)/b24-11-
InChIKeyZYMPFDGIHFFDBI-MYKKPKGFSA-N
MW413.78 g/mol
LogP3.76
Rot. Bonds6

About N-[4-[(Z)-N-[[2-(4-chlorophenoxy)acetyl]amino]-C-methylcarbonimidoyl]phenyl]-2,2,2-trifluoroacetamide

N-[4-[(Z)-N-[[2-(4-chlorophenoxy)acetyl]amino]-C-methylcarbonimidoyl]phenyl]-2,2,2-trifluoroacetamide (PubChem CID 6271601) has the molecular formula C18H15ClF3N3O3 and a molecular weight of 413.78 g/mol. Its IUPAC name is N-[4-[(Z)-N-[[2-(4-chlorophenoxy)acetyl]amino]-C-methylcarbonimidoyl]phenyl]-2,2,2-trifluoroacetamide.

Molecular Properties

Compound NameN-[4-[(Z)-N-[[2-(4-chlorophenoxy)acetyl]amino]-C-methylcarbonimidoyl]phenyl]-2,2,2-trifluoroacetamide
PubChem CID6271601
Molecular FormulaC18H15ClF3N3O3
Molecular Weight413.78 g/mol
Exact Mass413.08
IUPAC NameN-[4-[(Z)-N-[[2-(4-chlorophenoxy)acetyl]amino]-C-methylcarbonimidoyl]phenyl]-2,2,2-trifluoroacetamide
SMILESC/C(=N/NC(=O)COc1ccc(Cl)cc1)c1ccc(NC(=O)C(F)(F)F)cc1
InChIInChI=1S/C18H15ClF3N3O3/c1-11(12-2-6-14(7-3-12)23-17(27)18(20,21)22)24-25-16(26)10-28-15-8-4-13(19)5-9-15/h2-9H,10H2,1H3,(H,23,27)(H,25,26)/b24-11-
InChIKeyZYMPFDGIHFFDBI-MYKKPKGFSA-N
XLogP3.76
TPSA79.79 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.78
LogP ≤ 53.76
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

N-[4-[[2-(4-chlorophenoxy)acetyl]amino]phenyl]-2,2,2-trifluoroacetamide
CID 112505285
N-[(E)-1-(4-chlorophenyl)ethylideneamino]-2-(4-methylphenoxy)acetamide
CID 5398012
2-chloro-N-[4-[(E)-N-[[2-(4-chlorophenoxy)acetyl]amino]-C-methylcarbonimidoyl]phenyl]benzamide
CID 23094897
2-(4-chlorophenyl)-N-[4-[C-methyl-N-[(2-phenoxyacetyl)amino]carbonimidoyl]phenyl]acetamide
CID 4151091
3-(4-methoxyphenyl)-N-[(Z)-1-[4-[(2,2,2-trifluoroacetyl)amino]phenyl]ethylideneamino]propanamide
CID 19631671
2-(3-chlorophenoxy)-N-[(E)-1-(4-chlorophenyl)ethylideneamino]acetamide
CID 6920998
2-(3-chlorophenoxy)-N-[1-(4-chlorophenyl)ethylideneamino]acetamide
CID 683722
2-(4-acetamidophenoxy)-N-(1-pyridin-4-ylethylideneamino)acetamide
CID 4507277
2,4-dichloro-N-[4-[C-methyl-N-[(2-phenoxyacetyl)amino]carbonimidoyl]phenyl]benzamide
CID 3688063
N-[(Z)-1-[4-(azepan-1-yl)phenyl]ethylideneamino]-2-(4-chlorophenoxy)acetamide
CID 7966124
2,2,2-trifluoro-N-[4-[(E)-N-[[2-(4-hydroxyphenyl)acetyl]amino]-C-methylcarbonimidoyl]phenyl]acetamide
CID 17337912
4-chloro-N-[4-[C-methyl-N-[[2-(2,4,5-trichlorophenoxy)acetyl]amino]carbonimidoyl]phenyl]benzamide
CID 3417059

Frequently Asked Questions

What is the IUPAC name of N-[4-[(Z)-N-[[2-(4-chlorophenoxy)acetyl]amino]-C-methylcarbonimidoyl]phenyl]-2,2,2-trifluoroacetamide?
The IUPAC name of N-[4-[(Z)-N-[[2-(4-chlorophenoxy)acetyl]amino]-C-methylcarbonimidoyl]phenyl]-2,2,2-trifluoroacetamide (CID 6271601) is N-[4-[(Z)-N-[[2-(4-chlorophenoxy)acetyl]amino]-C-methylcarbonimidoyl]phenyl]-2,2,2-trifluoroacetamide.
What is the SMILES notation for N-[4-[(Z)-N-[[2-(4-chlorophenoxy)acetyl]amino]-C-methylcarbonimidoyl]phenyl]-2,2,2-trifluoroacetamide?
The canonical SMILES for N-[4-[(Z)-N-[[2-(4-chlorophenoxy)acetyl]amino]-C-methylcarbonimidoyl]phenyl]-2,2,2-trifluoroacetamide is C/C(=N/NC(=O)COc1ccc(Cl)cc1)c1ccc(NC(=O)C(F)(F)F)cc1.
What is the InChIKey of N-[4-[(Z)-N-[[2-(4-chlorophenoxy)acetyl]amino]-C-methylcarbonimidoyl]phenyl]-2,2,2-trifluoroacetamide?
The InChIKey is ZYMPFDGIHFFDBI-MYKKPKGFSA-N. The full InChI is InChI=1S/C18H15ClF3N3O3/c1-11(12-2-6-14(7-3-12)23-17(27)18(20,21)22)24-25-16(26)10-28-15-8-4-13(19)5-9-15/h2-9H,10H2,1H3,(H,23,27)(H,25,26)/b24-11-.
What are the key properties of N-[4-[(Z)-N-[[2-(4-chlorophenoxy)acetyl]amino]-C-methylcarbonimidoyl]phenyl]-2,2,2-trifluoroacetamide?
N-[4-[(Z)-N-[[2-(4-chlorophenoxy)acetyl]amino]-C-methylcarbonimidoyl]phenyl]-2,2,2-trifluoroacetamide has a molecular weight of 413.78 g/mol, XLogP of 3.76, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(Z)-N-[[2-(4-chlorophenoxy)acetyl]amino]-C-methylcarbonimidoyl]phenyl]-2,2,2-trifluoroacetamide is sourced from PubChem (CID 6271601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).