2-(2,6-difluorophenoxy)-N-[(1Z,3E)-1-(methylamino)-5-oxopenta-1,3-dien-3-yl]-5-(trifluoromethoxy)benzamide

C20H15F5N2O4 — CID 126636559

IUPAC2-(2,6-difluorophenoxy)-N-[(1Z,3E)-1-(methylamino)-5-oxopenta-1,3-dien-3-yl]-5-(trifluoromethoxy)benzamide
SMILESCN/C=C\C(=C/C=O)NC(=O)c1cc(OC(F)(F)F)ccc1Oc1c(F)cccc1F
InChIInChI=1S/C20H15F5N2O4/c1-26-9-7-12(8-10-28)27-19(29)14-11-13(31-20(23,24)25)5-6-17(14)30-18-15(21)3-2-4-16(18)22/h2-11,26H,1H3,(H,27,29)/b9-7-,12-8+
InChIKeyOJUGAXDKKPCLLM-ZUQSVMQASA-N
MW442.34 g/mol
LogP4.20
Rot. Bonds8

About 2-(2,6-difluorophenoxy)-N-[(1Z,3E)-1-(methylamino)-5-oxopenta-1,3-dien-3-yl]-5-(trifluoromethoxy)benzamide

2-(2,6-difluorophenoxy)-N-[(1Z,3E)-1-(methylamino)-5-oxopenta-1,3-dien-3-yl]-5-(trifluoromethoxy)benzamide (PubChem CID 126636559) has the molecular formula C20H15F5N2O4 and a molecular weight of 442.34 g/mol. Its IUPAC name is 2-(2,6-difluorophenoxy)-N-[(1Z,3E)-1-(methylamino)-5-oxopenta-1,3-dien-3-yl]-5-(trifluoromethoxy)benzamide.

Molecular Properties

Compound Name2-(2,6-difluorophenoxy)-N-[(1Z,3E)-1-(methylamino)-5-oxopenta-1,3-dien-3-yl]-5-(trifluoromethoxy)benzamide
PubChem CID126636559
Molecular FormulaC20H15F5N2O4
Molecular Weight442.34 g/mol
Exact Mass442.10
IUPAC Name2-(2,6-difluorophenoxy)-N-[(1Z,3E)-1-(methylamino)-5-oxopenta-1,3-dien-3-yl]-5-(trifluoromethoxy)benzamide
SMILESCN/C=C\C(=C/C=O)NC(=O)c1cc(OC(F)(F)F)ccc1Oc1c(F)cccc1F
InChIInChI=1S/C20H15F5N2O4/c1-26-9-7-12(8-10-28)27-19(29)14-11-13(31-20(23,24)25)5-6-17(14)30-18-15(21)3-2-4-16(18)22/h2-11,26H,1H3,(H,27,29)/b9-7-,12-8+
InChIKeyOJUGAXDKKPCLLM-ZUQSVMQASA-N
XLogP4.20
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.34
LogP ≤ 54.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

N-[(1Z,3E)-1-(methylamino)-5-oxopenta-1,3-dien-3-yl]-2-(2-propan-2-yloxyphenoxy)-5-(trifluoromethyl)benzamide
CID 126636677
2-(2-chloro-4-fluorophenoxy)-N-(3-oxocyclohexa-1,5-dien-1-yl)-5-(trifluoromethoxy)benzamide;2-(2-fluoro-6-methylphenoxy)-N-(3-oxocyclohexa-1,5-dien-1-yl)-5-(trifluoromethoxy)benzamide;2-(4-fluorophenoxy)-N-(3-oxocyclohexa-1,5-dien-1-yl)-5-(trifluoromethoxy)benzamide
CID 161136525
1-fluoro-6-(trifluoromethoxy)naphthalene
CID 133084221
2-(4-fluorophenoxy)-N-(3-oxocyclohexa-1,5-dien-1-yl)-5-(trifluoromethoxy)benzamide
CID 147895425
1-[2-fluoro-5-(trifluoromethoxy)phenyl]-2-methylpropan-1-one
CID 58180993
1-[2,5-bis(trifluoromethoxy)phenyl]propan-1-one
CID 118807482
2,5-dimethoxy-N-[4-(trifluoromethoxy)phenyl]benzamide
CID 8621705
N-[[4,6-dimethyl-5-[4-(trifluoromethoxy)phenyl]-2-pyridinyl]carbamoyl]-2-fluoro-6-methoxybenzamide
CID 56986753
(Z)-3-[3-(trifluoromethoxy)phenyl]prop-2-enoate
CID 7567628
methyl 2-[2-methoxy-5-(trifluoromethoxy)phenyl]acetate
CID 170997187
(E)-3-[3-(trifluoromethoxy)phenyl]prop-2-enoate
CID 6930859
methyl 2-propan-2-yl-5-(trifluoromethoxy)benzoate
CID 18925610

Frequently Asked Questions

What is the IUPAC name of 2-(2,6-difluorophenoxy)-N-[(1Z,3E)-1-(methylamino)-5-oxopenta-1,3-dien-3-yl]-5-(trifluoromethoxy)benzamide?
The IUPAC name of 2-(2,6-difluorophenoxy)-N-[(1Z,3E)-1-(methylamino)-5-oxopenta-1,3-dien-3-yl]-5-(trifluoromethoxy)benzamide (CID 126636559) is 2-(2,6-difluorophenoxy)-N-[(1Z,3E)-1-(methylamino)-5-oxopenta-1,3-dien-3-yl]-5-(trifluoromethoxy)benzamide.
What is the SMILES notation for 2-(2,6-difluorophenoxy)-N-[(1Z,3E)-1-(methylamino)-5-oxopenta-1,3-dien-3-yl]-5-(trifluoromethoxy)benzamide?
The canonical SMILES for 2-(2,6-difluorophenoxy)-N-[(1Z,3E)-1-(methylamino)-5-oxopenta-1,3-dien-3-yl]-5-(trifluoromethoxy)benzamide is CN/C=C\C(=C/C=O)NC(=O)c1cc(OC(F)(F)F)ccc1Oc1c(F)cccc1F.
What is the InChIKey of 2-(2,6-difluorophenoxy)-N-[(1Z,3E)-1-(methylamino)-5-oxopenta-1,3-dien-3-yl]-5-(trifluoromethoxy)benzamide?
The InChIKey is OJUGAXDKKPCLLM-ZUQSVMQASA-N. The full InChI is InChI=1S/C20H15F5N2O4/c1-26-9-7-12(8-10-28)27-19(29)14-11-13(31-20(23,24)25)5-6-17(14)30-18-15(21)3-2-4-16(18)22/h2-11,26H,1H3,(H,27,29)/b9-7-,12-8+.
What are the key properties of 2-(2,6-difluorophenoxy)-N-[(1Z,3E)-1-(methylamino)-5-oxopenta-1,3-dien-3-yl]-5-(trifluoromethoxy)benzamide?
2-(2,6-difluorophenoxy)-N-[(1Z,3E)-1-(methylamino)-5-oxopenta-1,3-dien-3-yl]-5-(trifluoromethoxy)benzamide has a molecular weight of 442.34 g/mol, XLogP of 4.20, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,6-difluorophenoxy)-N-[(1Z,3E)-1-(methylamino)-5-oxopenta-1,3-dien-3-yl]-5-(trifluoromethoxy)benzamide is sourced from PubChem (CID 126636559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).