3-[[2-(4-heptoxyanilino)-2-oxoethyl]amino]-N-[3-(trifluoromethyl)phenyl]benzamide

C29H32F3N3O3 — CID 54844272

IUPAC3-[[2-(4-heptoxyanilino)-2-oxoethyl]amino]-N-[3-(trifluoromethyl)phenyl]benzamide
SMILESCCCCCCCOc1ccc(NC(=O)CNc2cccc(C(=O)Nc3cccc(C(F)(F)F)c3)c2)cc1
InChIInChI=1S/C29H32F3N3O3/c1-2-3-4-5-6-17-38-26-15-13-23(14-16-26)34-27(36)20-33-24-11-7-9-21(18-24)28(37)35-25-12-8-10-22(19-25)29(30,31)32/h7-16,18-19,33H,2-6,17,20H2,1H3,(H,34,36)(H,35,37)
InChIKeyADGSDMPVALIOCS-UHFFFAOYSA-N
MW527.59 g/mol
LogP7.36
Rot. Bonds13

About 3-[[2-(4-heptoxyanilino)-2-oxoethyl]amino]-N-[3-(trifluoromethyl)phenyl]benzamide

3-[[2-(4-heptoxyanilino)-2-oxoethyl]amino]-N-[3-(trifluoromethyl)phenyl]benzamide (PubChem CID 54844272) has the molecular formula C29H32F3N3O3 and a molecular weight of 527.59 g/mol. Its IUPAC name is 3-[[2-(4-heptoxyanilino)-2-oxoethyl]amino]-N-[3-(trifluoromethyl)phenyl]benzamide.

Molecular Properties

Compound Name3-[[2-(4-heptoxyanilino)-2-oxoethyl]amino]-N-[3-(trifluoromethyl)phenyl]benzamide
PubChem CID54844272
Molecular FormulaC29H32F3N3O3
Molecular Weight527.59 g/mol
Exact Mass527.24
IUPAC Name3-[[2-(4-heptoxyanilino)-2-oxoethyl]amino]-N-[3-(trifluoromethyl)phenyl]benzamide
SMILESCCCCCCCOc1ccc(NC(=O)CNc2cccc(C(=O)Nc3cccc(C(F)(F)F)c3)c2)cc1
InChIInChI=1S/C29H32F3N3O3/c1-2-3-4-5-6-17-38-26-15-13-23(14-16-26)34-27(36)20-33-24-11-7-9-21(18-24)28(37)35-25-12-8-10-22(19-25)29(30,31)32/h7-16,18-19,33H,2-6,17,20H2,1H3,(H,34,36)(H,35,37)
InChIKeyADGSDMPVALIOCS-UHFFFAOYSA-N
XLogP7.36
TPSA79.46 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500527.59
LogP ≤ 57.36
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-(4-hexoxyphenyl)-2-[3-(trifluoromethyl)anilino]acetamide
CID 54833824
2-(4-heptoxyanilino)-N-[3-(trifluoromethyl)phenyl]acetamide
CID 54821633
3-[[2-oxo-2-[4-(2-phenoxyethoxy)anilino]ethyl]amino]-N-[3-(trifluoromethyl)phenyl]benzamide
CID 54844347
3-[(4-hexoxybenzoyl)amino]-N-[3-(trifluoromethyl)phenyl]benzamide
CID 26167860
N-[3-[[2-(4-hexoxyanilino)-2-oxoethyl]amino]phenyl]benzamide
CID 54839241
3-[[2-(4-hexoxyanilino)-2-oxoethyl]amino]-N-propan-2-ylbenzamide
CID 54833379
3-[[2-(4-heptoxyanilino)-2-oxoethyl]amino]benzamide
CID 54842615
3-[(4-hexoxybenzoyl)carbamothioylamino]-N-[3-(trifluoromethyl)phenyl]benzamide
CID 43878275
3-[[2-[4-(2-methylprop-2-enoxy)anilino]acetyl]amino]-N-[3-(trifluoromethyl)phenyl]benzamide
CID 54824250
3-[[2-(4-heptoxyanilino)acetyl]amino]-N-propylbenzamide
CID 54821404
4-[(4-hexoxybenzoyl)carbamothioylamino]-N-[3-(trifluoromethyl)phenyl]benzamide
CID 43887334
3-[[2-oxo-2-[3-(2-phenylethoxy)anilino]ethyl]amino]-N-[3-(trifluoromethyl)phenyl]benzamide
CID 54844584

Frequently Asked Questions

What is the IUPAC name of 3-[[2-(4-heptoxyanilino)-2-oxoethyl]amino]-N-[3-(trifluoromethyl)phenyl]benzamide?
The IUPAC name of 3-[[2-(4-heptoxyanilino)-2-oxoethyl]amino]-N-[3-(trifluoromethyl)phenyl]benzamide (CID 54844272) is 3-[[2-(4-heptoxyanilino)-2-oxoethyl]amino]-N-[3-(trifluoromethyl)phenyl]benzamide.
What is the SMILES notation for 3-[[2-(4-heptoxyanilino)-2-oxoethyl]amino]-N-[3-(trifluoromethyl)phenyl]benzamide?
The canonical SMILES for 3-[[2-(4-heptoxyanilino)-2-oxoethyl]amino]-N-[3-(trifluoromethyl)phenyl]benzamide is CCCCCCCOc1ccc(NC(=O)CNc2cccc(C(=O)Nc3cccc(C(F)(F)F)c3)c2)cc1.
What is the InChIKey of 3-[[2-(4-heptoxyanilino)-2-oxoethyl]amino]-N-[3-(trifluoromethyl)phenyl]benzamide?
The InChIKey is ADGSDMPVALIOCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32F3N3O3/c1-2-3-4-5-6-17-38-26-15-13-23(14-16-26)34-27(36)20-33-24-11-7-9-21(18-24)28(37)35-25-12-8-10-22(19-25)29(30,31)32/h7-16,18-19,33H,2-6,17,20H2,1H3,(H,34,36)(H,35,37).
What are the key properties of 3-[[2-(4-heptoxyanilino)-2-oxoethyl]amino]-N-[3-(trifluoromethyl)phenyl]benzamide?
3-[[2-(4-heptoxyanilino)-2-oxoethyl]amino]-N-[3-(trifluoromethyl)phenyl]benzamide has a molecular weight of 527.59 g/mol, XLogP of 7.36, 13 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-(4-heptoxyanilino)-2-oxoethyl]amino]-N-[3-(trifluoromethyl)phenyl]benzamide is sourced from PubChem (CID 54844272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).