2-cyclohexa-1,5-dien-3-yn-1-yl-N-[(Z)-N-(cyclopropylmethoxy)-C-[2,3-difluoro-6-(trifluoromethyl)phenyl]carbonimidoyl]acetamide

C20H15F5N2O2 — CID 137100440

IUPAC2-cyclohexa-1,5-dien-3-yn-1-yl-N-[(Z)-N-(cyclopropylmethoxy)-C-[2,3-difluoro-6-(trifluoromethyl)phenyl]carbonimidoyl]acetamide
SMILESO=C(Cc1cc#ccc1)N/C(=N\OCC1CC1)c1c(C(F)(F)F)ccc(F)c1F
InChIInChI=1S/C20H15F5N2O2/c21-15-9-8-14(20(23,24)25)17(18(15)22)19(27-29-11-13-6-7-13)26-16(28)10-12-4-2-1-3-5-12/h2,4-5,8-9,13H,6-7,10-11H2,(H,26,27,28)
InChIKeyVGQHZPJQFIDXPI-UHFFFAOYSA-N
MW410.34 g/mol
LogP4.03
Rot. Bonds6

About 2-cyclohexa-1,5-dien-3-yn-1-yl-N-[(Z)-N-(cyclopropylmethoxy)-C-[2,3-difluoro-6-(trifluoromethyl)phenyl]carbonimidoyl]acetamide

2-cyclohexa-1,5-dien-3-yn-1-yl-N-[(Z)-N-(cyclopropylmethoxy)-C-[2,3-difluoro-6-(trifluoromethyl)phenyl]carbonimidoyl]acetamide (PubChem CID 137100440) has the molecular formula C20H15F5N2O2 and a molecular weight of 410.34 g/mol. Its IUPAC name is 2-cyclohexa-1,5-dien-3-yn-1-yl-N-[(Z)-N-(cyclopropylmethoxy)-C-[2,3-difluoro-6-(trifluoromethyl)phenyl]carbonimidoyl]acetamide.

Molecular Properties

Compound Name2-cyclohexa-1,5-dien-3-yn-1-yl-N-[(Z)-N-(cyclopropylmethoxy)-C-[2,3-difluoro-6-(trifluoromethyl)phenyl]carbonimidoyl]acetamide
PubChem CID137100440
Molecular FormulaC20H15F5N2O2
Molecular Weight410.34 g/mol
Exact Mass410.11
IUPAC Name2-cyclohexa-1,5-dien-3-yn-1-yl-N-[(Z)-N-(cyclopropylmethoxy)-C-[2,3-difluoro-6-(trifluoromethyl)phenyl]carbonimidoyl]acetamide
SMILESO=C(Cc1cc#ccc1)N/C(=N\OCC1CC1)c1c(C(F)(F)F)ccc(F)c1F
InChIInChI=1S/C20H15F5N2O2/c21-15-9-8-14(20(23,24)25)17(18(15)22)19(27-29-11-13-6-7-13)26-16(28)10-12-4-2-1-3-5-12/h2,4-5,8-9,13H,6-7,10-11H2,(H,26,27,28)
InChIKeyVGQHZPJQFIDXPI-UHFFFAOYSA-N
XLogP4.03
TPSA50.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.34
LogP ≤ 54.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-cyclohexa-1,5-dien-3-yn-1-yl-N-[(Z)-N-(cyclopropylmethoxy)-C-[2,3-difluoro-6-(trifluoromethyl)phenyl]carbonimidoyl]acetamide?
The IUPAC name of 2-cyclohexa-1,5-dien-3-yn-1-yl-N-[(Z)-N-(cyclopropylmethoxy)-C-[2,3-difluoro-6-(trifluoromethyl)phenyl]carbonimidoyl]acetamide (CID 137100440) is 2-cyclohexa-1,5-dien-3-yn-1-yl-N-[(Z)-N-(cyclopropylmethoxy)-C-[2,3-difluoro-6-(trifluoromethyl)phenyl]carbonimidoyl]acetamide.
What is the SMILES notation for 2-cyclohexa-1,5-dien-3-yn-1-yl-N-[(Z)-N-(cyclopropylmethoxy)-C-[2,3-difluoro-6-(trifluoromethyl)phenyl]carbonimidoyl]acetamide?
The canonical SMILES for 2-cyclohexa-1,5-dien-3-yn-1-yl-N-[(Z)-N-(cyclopropylmethoxy)-C-[2,3-difluoro-6-(trifluoromethyl)phenyl]carbonimidoyl]acetamide is O=C(Cc1cc#ccc1)N/C(=N\OCC1CC1)c1c(C(F)(F)F)ccc(F)c1F.
What is the InChIKey of 2-cyclohexa-1,5-dien-3-yn-1-yl-N-[(Z)-N-(cyclopropylmethoxy)-C-[2,3-difluoro-6-(trifluoromethyl)phenyl]carbonimidoyl]acetamide?
The InChIKey is VGQHZPJQFIDXPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15F5N2O2/c21-15-9-8-14(20(23,24)25)17(18(15)22)19(27-29-11-13-6-7-13)26-16(28)10-12-4-2-1-3-5-12/h2,4-5,8-9,13H,6-7,10-11H2,(H,26,27,28).
What are the key properties of 2-cyclohexa-1,5-dien-3-yn-1-yl-N-[(Z)-N-(cyclopropylmethoxy)-C-[2,3-difluoro-6-(trifluoromethyl)phenyl]carbonimidoyl]acetamide?
2-cyclohexa-1,5-dien-3-yn-1-yl-N-[(Z)-N-(cyclopropylmethoxy)-C-[2,3-difluoro-6-(trifluoromethyl)phenyl]carbonimidoyl]acetamide has a molecular weight of 410.34 g/mol, XLogP of 4.03, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclohexa-1,5-dien-3-yn-1-yl-N-[(Z)-N-(cyclopropylmethoxy)-C-[2,3-difluoro-6-(trifluoromethyl)phenyl]carbonimidoyl]acetamide is sourced from PubChem (CID 137100440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).