N-[4-[(E)-N-(1-cyclopropylethoxy)-C-[6-(difluoromethoxy)-2,3-difluorophenyl]carbonimidoyl]phenyl]acetamide

C21H20F4N2O3 — CID 140870011

IUPACN-[4-[(E)-N-(1-cyclopropylethoxy)-C-[6-(difluoromethoxy)-2,3-difluorophenyl]carbonimidoyl]phenyl]acetamide
SMILESCC(=O)Nc1ccc(/C(=N\OC(C)C2CC2)c2c(OC(F)F)ccc(F)c2F)cc1
InChIInChI=1S/C21H20F4N2O3/c1-11(13-3-4-13)30-27-20(14-5-7-15(8-6-14)26-12(2)28)18-17(29-21(24)25)10-9-16(22)19(18)23/h5-11,13,21H,3-4H2,1-2H3,(H,26,28)/b27-20+
InChIKeyQNWNNEMOYXCBIO-NHFJDJAPSA-N
MW424.39 g/mol
LogP5.09
Rot. Bonds8

About N-[4-[(E)-N-(1-cyclopropylethoxy)-C-[6-(difluoromethoxy)-2,3-difluorophenyl]carbonimidoyl]phenyl]acetamide

N-[4-[(E)-N-(1-cyclopropylethoxy)-C-[6-(difluoromethoxy)-2,3-difluorophenyl]carbonimidoyl]phenyl]acetamide (PubChem CID 140870011) has the molecular formula C21H20F4N2O3 and a molecular weight of 424.39 g/mol. Its IUPAC name is N-[4-[(E)-N-(1-cyclopropylethoxy)-C-[6-(difluoromethoxy)-2,3-difluorophenyl]carbonimidoyl]phenyl]acetamide.

Molecular Properties

Compound NameN-[4-[(E)-N-(1-cyclopropylethoxy)-C-[6-(difluoromethoxy)-2,3-difluorophenyl]carbonimidoyl]phenyl]acetamide
PubChem CID140870011
Molecular FormulaC21H20F4N2O3
Molecular Weight424.39 g/mol
Exact Mass424.14
IUPAC NameN-[4-[(E)-N-(1-cyclopropylethoxy)-C-[6-(difluoromethoxy)-2,3-difluorophenyl]carbonimidoyl]phenyl]acetamide
SMILESCC(=O)Nc1ccc(/C(=N\OC(C)C2CC2)c2c(OC(F)F)ccc(F)c2F)cc1
InChIInChI=1S/C21H20F4N2O3/c1-11(13-3-4-13)30-27-20(14-5-7-15(8-6-14)26-12(2)28)18-17(29-21(24)25)10-9-16(22)19(18)23/h5-11,13,21H,3-4H2,1-2H3,(H,26,28)/b27-20+
InChIKeyQNWNNEMOYXCBIO-NHFJDJAPSA-N
XLogP5.09
TPSA59.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500424.39
LogP ≤ 55.09
H-Bond Donors ≤ 51
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-[4-[(E)-N-(cyclopropylmethoxy)-C-[6-(difluoromethoxy)-2,3-difluorophenyl]carbonimidoyl]phenyl]acetamide
CID 140556772
N-(4-acetamidophenyl)-4-(difluoromethoxy)benzamide
CID 2168312
N'-(cyclopropylmethoxy)-6-(difluoromethoxy)-2,3-difluorobenzenecarboximidamide
CID 45073728
[(2R)-1-oxo-1-(2,3,4-trifluoroanilino)propan-2-yl] 4-acetamidobenzoate
CID 7949869
1-[3-(difluoromethoxy)-6-fluoro-2-iodophenyl]ethanone
CID 131575535
N-(4-acetamidophenyl)-3-(difluoromethoxy)benzamide
CID 2583008
3-(difluoromethoxy)-6-fluoro-2-methylbenzoic acid
CID 131290839
(4S)-4-[2-(difluoromethoxy)phenyl]-N-(4-fluorophenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide
CID 7810833
1-[4-(difluoromethoxy)-3-fluorophenyl]-3-propan-2-ylurea
CID 47261837
N-[4-(difluoromethoxy)-3-fluorophenyl]-6-oxopiperidine-3-carboxamide
CID 112732263
N-[4-(difluoromethoxy)-3-ethoxyphenyl]-2,6-difluorobenzamide
CID 17021884
N-[4-(difluoromethoxy)-3-fluorophenyl]-5-oxopyrrolidine-3-carboxamide
CID 78981903

Frequently Asked Questions

What is the IUPAC name of N-[4-[(E)-N-(1-cyclopropylethoxy)-C-[6-(difluoromethoxy)-2,3-difluorophenyl]carbonimidoyl]phenyl]acetamide?
The IUPAC name of N-[4-[(E)-N-(1-cyclopropylethoxy)-C-[6-(difluoromethoxy)-2,3-difluorophenyl]carbonimidoyl]phenyl]acetamide (CID 140870011) is N-[4-[(E)-N-(1-cyclopropylethoxy)-C-[6-(difluoromethoxy)-2,3-difluorophenyl]carbonimidoyl]phenyl]acetamide.
What is the SMILES notation for N-[4-[(E)-N-(1-cyclopropylethoxy)-C-[6-(difluoromethoxy)-2,3-difluorophenyl]carbonimidoyl]phenyl]acetamide?
The canonical SMILES for N-[4-[(E)-N-(1-cyclopropylethoxy)-C-[6-(difluoromethoxy)-2,3-difluorophenyl]carbonimidoyl]phenyl]acetamide is CC(=O)Nc1ccc(/C(=N\OC(C)C2CC2)c2c(OC(F)F)ccc(F)c2F)cc1.
What is the InChIKey of N-[4-[(E)-N-(1-cyclopropylethoxy)-C-[6-(difluoromethoxy)-2,3-difluorophenyl]carbonimidoyl]phenyl]acetamide?
The InChIKey is QNWNNEMOYXCBIO-NHFJDJAPSA-N. The full InChI is InChI=1S/C21H20F4N2O3/c1-11(13-3-4-13)30-27-20(14-5-7-15(8-6-14)26-12(2)28)18-17(29-21(24)25)10-9-16(22)19(18)23/h5-11,13,21H,3-4H2,1-2H3,(H,26,28)/b27-20+.
What are the key properties of N-[4-[(E)-N-(1-cyclopropylethoxy)-C-[6-(difluoromethoxy)-2,3-difluorophenyl]carbonimidoyl]phenyl]acetamide?
N-[4-[(E)-N-(1-cyclopropylethoxy)-C-[6-(difluoromethoxy)-2,3-difluorophenyl]carbonimidoyl]phenyl]acetamide has a molecular weight of 424.39 g/mol, XLogP of 5.09, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(E)-N-(1-cyclopropylethoxy)-C-[6-(difluoromethoxy)-2,3-difluorophenyl]carbonimidoyl]phenyl]acetamide is sourced from PubChem (CID 140870011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).