3-[[2-oxo-2-[4-(2-phenoxyethoxy)anilino]ethyl]amino]-N-[3-(trifluoromethyl)phenyl]benzamide

C30H26F3N3O4 — CID 54844347

IUPAC3-[[2-oxo-2-[4-(2-phenoxyethoxy)anilino]ethyl]amino]-N-[3-(trifluoromethyl)phenyl]benzamide
SMILESO=C(CNc1cccc(C(=O)Nc2cccc(C(F)(F)F)c2)c1)Nc1ccc(OCCOc2ccccc2)cc1
InChIInChI=1S/C30H26F3N3O4/c31-30(32,33)22-7-5-9-25(19-22)36-29(38)21-6-4-8-24(18-21)34-20-28(37)35-23-12-14-27(15-13-23)40-17-16-39-26-10-2-1-3-11-26/h1-15,18-19,34H,16-17,20H2,(H,35,37)(H,36,38)
InChIKeyBQFPPDBARNXJNT-UHFFFAOYSA-N
MW549.55 g/mol
LogP6.47
Rot. Bonds11

About 3-[[2-oxo-2-[4-(2-phenoxyethoxy)anilino]ethyl]amino]-N-[3-(trifluoromethyl)phenyl]benzamide

3-[[2-oxo-2-[4-(2-phenoxyethoxy)anilino]ethyl]amino]-N-[3-(trifluoromethyl)phenyl]benzamide (PubChem CID 54844347) has the molecular formula C30H26F3N3O4 and a molecular weight of 549.55 g/mol. Its IUPAC name is 3-[[2-oxo-2-[4-(2-phenoxyethoxy)anilino]ethyl]amino]-N-[3-(trifluoromethyl)phenyl]benzamide.

Molecular Properties

Compound Name3-[[2-oxo-2-[4-(2-phenoxyethoxy)anilino]ethyl]amino]-N-[3-(trifluoromethyl)phenyl]benzamide
PubChem CID54844347
Molecular FormulaC30H26F3N3O4
Molecular Weight549.55 g/mol
Exact Mass549.19
IUPAC Name3-[[2-oxo-2-[4-(2-phenoxyethoxy)anilino]ethyl]amino]-N-[3-(trifluoromethyl)phenyl]benzamide
SMILESO=C(CNc1cccc(C(=O)Nc2cccc(C(F)(F)F)c2)c1)Nc1ccc(OCCOc2ccccc2)cc1
InChIInChI=1S/C30H26F3N3O4/c31-30(32,33)22-7-5-9-25(19-22)36-29(38)21-6-4-8-24(18-21)34-20-28(37)35-23-12-14-27(15-13-23)40-17-16-39-26-10-2-1-3-11-26/h1-15,18-19,34H,16-17,20H2,(H,35,37)(H,36,38)
InChIKeyBQFPPDBARNXJNT-UHFFFAOYSA-N
XLogP6.47
TPSA88.69 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500549.55
LogP ≤ 56.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-[[2-(4-heptoxyanilino)-2-oxoethyl]amino]-N-[3-(trifluoromethyl)phenyl]benzamide
CID 54844272
3-[[2-oxo-2-[3-(2-phenylethoxy)anilino]ethyl]amino]-N-[3-(trifluoromethyl)phenyl]benzamide
CID 54844584
3-[[2-[4-(2-methylprop-2-enoxy)anilino]acetyl]amino]-N-[3-(trifluoromethyl)phenyl]benzamide
CID 54824250
N-[4-(2,2,2-trifluoroethoxy)phenyl]-2-[3-(trifluoromethyl)anilino]acetamide
CID 56550067
N-(4-hexoxyphenyl)-2-[3-(trifluoromethyl)anilino]acetamide
CID 54833824
3-(2-phenoxyethoxy)-N-[[4-[[3-(trifluoromethyl)phenyl]carbamoyl]phenyl]carbamothioyl]benzamide
CID 43887343
3-[[2-[4-(2-methylpropanoylamino)anilino]acetyl]amino]-N-[3-(trifluoromethyl)phenyl]benzamide
CID 54833107
3-[[2-[4-(3-methylbutanoylamino)anilino]acetyl]amino]-N-[3-(trifluoromethyl)phenyl]benzamide
CID 54832794
3-[[2-oxo-2-[3-(trifluoromethyl)anilino]ethyl]amino]-N-propan-2-ylbenzamide
CID 54833466
3-[[2-[2-(2-ethoxyethoxy)anilino]-2-oxoethyl]amino]-N-[3-(trifluoromethyl)phenyl]benzamide
CID 54844474
N-tert-butyl-3-[[2-[3-(trifluoromethyl)anilino]acetyl]amino]benzamide
CID 54833776
3-[[2-(naphthalen-1-ylamino)-2-oxoethyl]amino]-N-[3-(trifluoromethyl)phenyl]benzamide
CID 54841601

Frequently Asked Questions

What is the IUPAC name of 3-[[2-oxo-2-[4-(2-phenoxyethoxy)anilino]ethyl]amino]-N-[3-(trifluoromethyl)phenyl]benzamide?
The IUPAC name of 3-[[2-oxo-2-[4-(2-phenoxyethoxy)anilino]ethyl]amino]-N-[3-(trifluoromethyl)phenyl]benzamide (CID 54844347) is 3-[[2-oxo-2-[4-(2-phenoxyethoxy)anilino]ethyl]amino]-N-[3-(trifluoromethyl)phenyl]benzamide.
What is the SMILES notation for 3-[[2-oxo-2-[4-(2-phenoxyethoxy)anilino]ethyl]amino]-N-[3-(trifluoromethyl)phenyl]benzamide?
The canonical SMILES for 3-[[2-oxo-2-[4-(2-phenoxyethoxy)anilino]ethyl]amino]-N-[3-(trifluoromethyl)phenyl]benzamide is O=C(CNc1cccc(C(=O)Nc2cccc(C(F)(F)F)c2)c1)Nc1ccc(OCCOc2ccccc2)cc1.
What is the InChIKey of 3-[[2-oxo-2-[4-(2-phenoxyethoxy)anilino]ethyl]amino]-N-[3-(trifluoromethyl)phenyl]benzamide?
The InChIKey is BQFPPDBARNXJNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H26F3N3O4/c31-30(32,33)22-7-5-9-25(19-22)36-29(38)21-6-4-8-24(18-21)34-20-28(37)35-23-12-14-27(15-13-23)40-17-16-39-26-10-2-1-3-11-26/h1-15,18-19,34H,16-17,20H2,(H,35,37)(H,36,38).
What are the key properties of 3-[[2-oxo-2-[4-(2-phenoxyethoxy)anilino]ethyl]amino]-N-[3-(trifluoromethyl)phenyl]benzamide?
3-[[2-oxo-2-[4-(2-phenoxyethoxy)anilino]ethyl]amino]-N-[3-(trifluoromethyl)phenyl]benzamide has a molecular weight of 549.55 g/mol, XLogP of 6.47, 11 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-oxo-2-[4-(2-phenoxyethoxy)anilino]ethyl]amino]-N-[3-(trifluoromethyl)phenyl]benzamide is sourced from PubChem (CID 54844347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).