4-bromo-N-[3-[2-(2-methoxyethoxy)-5-(trifluoromethyl)anilino]-3-oxopropyl]benzamide

C20H20BrF3N2O4 — CID 26177457

IUPAC4-bromo-N-[3-[2-(2-methoxyethoxy)-5-(trifluoromethyl)anilino]-3-oxopropyl]benzamide
SMILESCOCCOc1ccc(C(F)(F)F)cc1NC(=O)CCNC(=O)c1ccc(Br)cc1
InChIInChI=1S/C20H20BrF3N2O4/c1-29-10-11-30-17-7-4-14(20(22,23)24)12-16(17)26-18(27)8-9-25-19(28)13-2-5-15(21)6-3-13/h2-7,12H,8-11H2,1H3,(H,25,28)(H,26,27)
InChIKeyJTCDLNYCECFJTD-UHFFFAOYSA-N
MW489.29 g/mol
LogP4.25
Rot. Bonds9

About 4-bromo-N-[3-[2-(2-methoxyethoxy)-5-(trifluoromethyl)anilino]-3-oxopropyl]benzamide

4-bromo-N-[3-[2-(2-methoxyethoxy)-5-(trifluoromethyl)anilino]-3-oxopropyl]benzamide (PubChem CID 26177457) has the molecular formula C20H20BrF3N2O4 and a molecular weight of 489.29 g/mol. Its IUPAC name is 4-bromo-N-[3-[2-(2-methoxyethoxy)-5-(trifluoromethyl)anilino]-3-oxopropyl]benzamide.

Molecular Properties

Compound Name4-bromo-N-[3-[2-(2-methoxyethoxy)-5-(trifluoromethyl)anilino]-3-oxopropyl]benzamide
PubChem CID26177457
Molecular FormulaC20H20BrF3N2O4
Molecular Weight489.29 g/mol
Exact Mass488.06
IUPAC Name4-bromo-N-[3-[2-(2-methoxyethoxy)-5-(trifluoromethyl)anilino]-3-oxopropyl]benzamide
SMILESCOCCOc1ccc(C(F)(F)F)cc1NC(=O)CCNC(=O)c1ccc(Br)cc1
InChIInChI=1S/C20H20BrF3N2O4/c1-29-10-11-30-17-7-4-14(20(22,23)24)12-16(17)26-18(27)8-9-25-19(28)13-2-5-15(21)6-3-13/h2-7,12H,8-11H2,1H3,(H,25,28)(H,26,27)
InChIKeyJTCDLNYCECFJTD-UHFFFAOYSA-N
XLogP4.25
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.29
LogP ≤ 54.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

[2-[2-(2-methoxyethoxy)-5-(trifluoromethyl)anilino]-2-oxoethyl] 4-bromobenzoate
CID 16539970
N-[2-(2-methoxyethoxy)-5-(trifluoromethyl)phenyl]-4-oxo-4-(5,6,7,8-tetrahydronaphthalen-2-yl)butanamide
CID 55532458
3-(4-fluorophenyl)sulfanyl-N-[2-(2-methoxyethoxy)-5-(trifluoromethyl)phenyl]propanamide
CID 112765270
3-(phenylcarbamoylamino)-N-[2-propoxy-5-(trifluoromethyl)phenyl]propanamide
CID 55336790
3-(2-chlorophenyl)-N-[2-(2-methoxyethoxy)-5-(trifluoromethyl)phenyl]propanamide
CID 29456589
2-(2-hydroxyphenyl)-N-[2-(2-methoxyethoxy)-5-(trifluoromethyl)phenyl]acetamide
CID 52847984
3,5-dimethoxy-N-[2-(2-methoxyethoxy)-5-(trifluoromethyl)phenyl]benzamide
CID 2671998
[2-[2-(2-methoxyethoxy)-5-(trifluoromethyl)anilino]-2-oxoethyl] 4-[(carbamoylamino)methyl]benzoate
CID 32959229
N-[2-(2-methoxyethoxy)-5-(trifluoromethyl)phenyl]-2-[3-(trifluoromethyl)phenoxy]acetamide
CID 34281761
N-[2-(2-methoxyethoxy)-5-(trifluoromethyl)phenyl]-2-(2-methylphenoxy)acetamide
CID 2632480
2-chloro-N-[2-propoxy-5-(trifluoromethyl)phenyl]acetamide
CID 4656638
N-[2-(2-methoxyethoxy)-5-(trifluoromethyl)phenyl]-1-methyl-2-oxopyridine-4-carboxamide
CID 55574118

Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-[3-[2-(2-methoxyethoxy)-5-(trifluoromethyl)anilino]-3-oxopropyl]benzamide?
The IUPAC name of 4-bromo-N-[3-[2-(2-methoxyethoxy)-5-(trifluoromethyl)anilino]-3-oxopropyl]benzamide (CID 26177457) is 4-bromo-N-[3-[2-(2-methoxyethoxy)-5-(trifluoromethyl)anilino]-3-oxopropyl]benzamide.
What is the SMILES notation for 4-bromo-N-[3-[2-(2-methoxyethoxy)-5-(trifluoromethyl)anilino]-3-oxopropyl]benzamide?
The canonical SMILES for 4-bromo-N-[3-[2-(2-methoxyethoxy)-5-(trifluoromethyl)anilino]-3-oxopropyl]benzamide is COCCOc1ccc(C(F)(F)F)cc1NC(=O)CCNC(=O)c1ccc(Br)cc1.
What is the InChIKey of 4-bromo-N-[3-[2-(2-methoxyethoxy)-5-(trifluoromethyl)anilino]-3-oxopropyl]benzamide?
The InChIKey is JTCDLNYCECFJTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20BrF3N2O4/c1-29-10-11-30-17-7-4-14(20(22,23)24)12-16(17)26-18(27)8-9-25-19(28)13-2-5-15(21)6-3-13/h2-7,12H,8-11H2,1H3,(H,25,28)(H,26,27).
What are the key properties of 4-bromo-N-[3-[2-(2-methoxyethoxy)-5-(trifluoromethyl)anilino]-3-oxopropyl]benzamide?
4-bromo-N-[3-[2-(2-methoxyethoxy)-5-(trifluoromethyl)anilino]-3-oxopropyl]benzamide has a molecular weight of 489.29 g/mol, XLogP of 4.25, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-[3-[2-(2-methoxyethoxy)-5-(trifluoromethyl)anilino]-3-oxopropyl]benzamide is sourced from PubChem (CID 26177457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).