(NZ)-N-[amino-[4-[[[2-[2,6-difluoro-4-[3-(trifluoromethoxy)phenoxy]phenyl]-2-ethoxyacetyl]amino]methyl]phenyl]methylidene]carbamate

C26H21F5N3O6- — CID 162568060

IUPAC(NZ)-N-[amino-[4-[[[2-[2,6-difluoro-4-[3-(trifluoromethoxy)phenoxy]phenyl]-2-ethoxyacetyl]amino]methyl]phenyl]methylidene]carbamate
SMILESCCOC(C(=O)NCc1ccc(/C(N)=N/C(=O)[O-])cc1)c1c(F)cc(Oc2cccc(OC(F)(F)F)c2)cc1F
InChIInChI=1S/C26H22F5N3O6/c1-2-38-22(24(35)33-13-14-6-8-15(9-7-14)23(32)34-25(36)37)21-19(27)11-18(12-20(21)28)39-16-4-3-5-17(10-16)40-26(29,30)31/h3-12,22H,2,13H2,1H3,(H2,32,34)(H,33,35)(H,36,37)/p-1
InChIKeyRXNBEOJDKDTDGY-UHFFFAOYSA-M
MW566.46 g/mol
LogP4.10
Rot. Bonds10

About (NZ)-N-[amino-[4-[[[2-[2,6-difluoro-4-[3-(trifluoromethoxy)phenoxy]phenyl]-2-ethoxyacetyl]amino]methyl]phenyl]methylidene]carbamate

(NZ)-N-[amino-[4-[[[2-[2,6-difluoro-4-[3-(trifluoromethoxy)phenoxy]phenyl]-2-ethoxyacetyl]amino]methyl]phenyl]methylidene]carbamate (PubChem CID 162568060) has the molecular formula C26H21F5N3O6- and a molecular weight of 566.46 g/mol. Its IUPAC name is (NZ)-N-[amino-[4-[[[2-[2,6-difluoro-4-[3-(trifluoromethoxy)phenoxy]phenyl]-2-ethoxyacetyl]amino]methyl]phenyl]methylidene]carbamate.

Molecular Properties

Compound Name(NZ)-N-[amino-[4-[[[2-[2,6-difluoro-4-[3-(trifluoromethoxy)phenoxy]phenyl]-2-ethoxyacetyl]amino]methyl]phenyl]methylidene]carbamate
PubChem CID162568060
Molecular FormulaC26H21F5N3O6-
Molecular Weight566.46 g/mol
Exact Mass566.14
IUPAC Name(NZ)-N-[amino-[4-[[[2-[2,6-difluoro-4-[3-(trifluoromethoxy)phenoxy]phenyl]-2-ethoxyacetyl]amino]methyl]phenyl]methylidene]carbamate
SMILESCCOC(C(=O)NCc1ccc(/C(N)=N/C(=O)[O-])cc1)c1c(F)cc(Oc2cccc(OC(F)(F)F)c2)cc1F
InChIInChI=1S/C26H22F5N3O6/c1-2-38-22(24(35)33-13-14-6-8-15(9-7-14)23(32)34-25(36)37)21-19(27)11-18(12-20(21)28)39-16-4-3-5-17(10-16)40-26(29,30)31/h3-12,22H,2,13H2,1H3,(H2,32,34)(H,33,35)(H,36,37)/p-1
InChIKeyRXNBEOJDKDTDGY-UHFFFAOYSA-M
XLogP4.10
TPSA135.30 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500566.46
LogP ≤ 54.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

(2S)-N-[(4-carbamimidoylphenyl)methyl]-2-(2,6-difluoro-4-phenoxyphenyl)-2-ethoxyacetamide
CID 69288877
(2S)-N-[(4-carbamimidoylphenyl)methyl]-2-ethoxy-2-(4-ethoxy-2,6-difluorophenyl)acetamide;hydrochloride
CID 69290938
methyl 3-[4-[2-[(4-carbamimidoylphenyl)methylamino]-1-ethoxy-2-oxoethyl]-3,5-difluorophenyl]benzoate
CID 69290663
(2S)-N-[(4-carbamimidoylphenyl)methyl]-2-[2,6-difluoro-3-(3-methylphenoxy)phenyl]-2-ethoxyacetamide
CID 69292097
(2S)-2-[4-(6-amino-2-pyridinyl)-2,6-difluorophenyl]-N-[(4-carbamimidoylphenyl)methyl]-2-ethoxyacetamide;hydrochloride
CID 69290697
(2R)-2-[4-(2-aminopyrimidin-5-yl)-2,6-difluorophenyl]-N-[(4-carbamimidoylphenyl)methyl]-2-ethoxyacetamide
CID 10457717
(2S)-N-[(4-carbamimidoylphenyl)methyl]-2-(2,6-difluoro-4-pyridin-2-ylphenyl)-2-ethoxyacetamide;hydrochloride
CID 69291802
(2S)-N-[(4-carbamimidoylphenyl)methyl]-2-[4-[3-[3-(dimethylamino)propoxy]phenyl]-2,6-difluorophenyl]-2-ethoxyacetamide
CID 69290964
(2Z,3Z)-2-(1-aminoethylidene)-6-methyl-N-[[3-[3-(trifluoromethoxy)phenoxy]phenyl]methyl]octa-3,5-dienamide
CID 143856539
[2-amino-5-[3-(trifluoromethoxy)phenoxy]phenyl]methylcarbamic acid
CID 68662239
(2S)-N-[(4-carbamimidoylphenyl)methyl]-2-[2,6-difluoro-3-(2-methylpropoxy)phenyl]-2-ethoxyacetamide;hydrochloride
CID 69290475
2-[[6-(3-methoxyphenoxy)-3-pyridinyl]methyl]-1-[[4-(trifluoromethoxy)phenyl]methyl]guanidine;hydroiodide
CID 111598481

Frequently Asked Questions

What is the IUPAC name of (NZ)-N-[amino-[4-[[[2-[2,6-difluoro-4-[3-(trifluoromethoxy)phenoxy]phenyl]-2-ethoxyacetyl]amino]methyl]phenyl]methylidene]carbamate?
The IUPAC name of (NZ)-N-[amino-[4-[[[2-[2,6-difluoro-4-[3-(trifluoromethoxy)phenoxy]phenyl]-2-ethoxyacetyl]amino]methyl]phenyl]methylidene]carbamate (CID 162568060) is (NZ)-N-[amino-[4-[[[2-[2,6-difluoro-4-[3-(trifluoromethoxy)phenoxy]phenyl]-2-ethoxyacetyl]amino]methyl]phenyl]methylidene]carbamate.
What is the SMILES notation for (NZ)-N-[amino-[4-[[[2-[2,6-difluoro-4-[3-(trifluoromethoxy)phenoxy]phenyl]-2-ethoxyacetyl]amino]methyl]phenyl]methylidene]carbamate?
The canonical SMILES for (NZ)-N-[amino-[4-[[[2-[2,6-difluoro-4-[3-(trifluoromethoxy)phenoxy]phenyl]-2-ethoxyacetyl]amino]methyl]phenyl]methylidene]carbamate is CCOC(C(=O)NCc1ccc(/C(N)=N/C(=O)[O-])cc1)c1c(F)cc(Oc2cccc(OC(F)(F)F)c2)cc1F.
What is the InChIKey of (NZ)-N-[amino-[4-[[[2-[2,6-difluoro-4-[3-(trifluoromethoxy)phenoxy]phenyl]-2-ethoxyacetyl]amino]methyl]phenyl]methylidene]carbamate?
The InChIKey is RXNBEOJDKDTDGY-UHFFFAOYSA-M. The full InChI is InChI=1S/C26H22F5N3O6/c1-2-38-22(24(35)33-13-14-6-8-15(9-7-14)23(32)34-25(36)37)21-19(27)11-18(12-20(21)28)39-16-4-3-5-17(10-16)40-26(29,30)31/h3-12,22H,2,13H2,1H3,(H2,32,34)(H,33,35)(H,36,37)/p-1.
What are the key properties of (NZ)-N-[amino-[4-[[[2-[2,6-difluoro-4-[3-(trifluoromethoxy)phenoxy]phenyl]-2-ethoxyacetyl]amino]methyl]phenyl]methylidene]carbamate?
(NZ)-N-[amino-[4-[[[2-[2,6-difluoro-4-[3-(trifluoromethoxy)phenoxy]phenyl]-2-ethoxyacetyl]amino]methyl]phenyl]methylidene]carbamate has a molecular weight of 566.46 g/mol, XLogP of 4.10, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (NZ)-N-[amino-[4-[[[2-[2,6-difluoro-4-[3-(trifluoromethoxy)phenoxy]phenyl]-2-ethoxyacetyl]amino]methyl]phenyl]methylidene]carbamate is sourced from PubChem (CID 162568060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).