4-[[2,2-diphenylethyl-[2-[4-(trifluoromethoxy)phenoxy]propanoyl]amino]methyl]-N-formazan-3-ylbenzamide

C33H31F3N6O4 — CID 171930776

IUPAC4-[[2,2-diphenylethyl-[2-[4-(trifluoromethoxy)phenoxy]propanoyl]amino]methyl]-N-formazan-3-ylbenzamide
SMILES[H]/N=N/C(=NN)NC(=O)c1ccc(CN(CC(c2ccccc2)c2ccccc2)C(=O)C(C)Oc2ccc(OC(F)(F)F)cc2)cc1
InChIInChI=1S/C33H31F3N6O4/c1-22(45-27-16-18-28(19-17-27)46-33(34,35)36)31(44)42(20-23-12-14-26(15-13-23)30(43)39-32(40-37)41-38)21-29(24-8-4-2-5-9-24)25-10-6-3-7-11-25/h2-19,22,29,37H,20-21,38H2,1H3,(H,39,41,43)/b40-37+
InChIKeyYQTALZARHYZSKI-UKRDSVFVSA-N
MW632.64 g/mol
LogP6.20
Rot. Bonds11

About 4-[[2,2-diphenylethyl-[2-[4-(trifluoromethoxy)phenoxy]propanoyl]amino]methyl]-N-formazan-3-ylbenzamide

4-[[2,2-diphenylethyl-[2-[4-(trifluoromethoxy)phenoxy]propanoyl]amino]methyl]-N-formazan-3-ylbenzamide (PubChem CID 171930776) has the molecular formula C33H31F3N6O4 and a molecular weight of 632.64 g/mol. Its IUPAC name is 4-[[2,2-diphenylethyl-[2-[4-(trifluoromethoxy)phenoxy]propanoyl]amino]methyl]-N-formazan-3-ylbenzamide.

Molecular Properties

Compound Name4-[[2,2-diphenylethyl-[2-[4-(trifluoromethoxy)phenoxy]propanoyl]amino]methyl]-N-formazan-3-ylbenzamide
PubChem CID171930776
Molecular FormulaC33H31F3N6O4
Molecular Weight632.64 g/mol
Exact Mass632.24
IUPAC Name4-[[2,2-diphenylethyl-[2-[4-(trifluoromethoxy)phenoxy]propanoyl]amino]methyl]-N-formazan-3-ylbenzamide
SMILES[H]/N=N/C(=NN)NC(=O)c1ccc(CN(CC(c2ccccc2)c2ccccc2)C(=O)C(C)Oc2ccc(OC(F)(F)F)cc2)cc1
InChIInChI=1S/C33H31F3N6O4/c1-22(45-27-16-18-28(19-17-27)46-33(34,35)36)31(44)42(20-23-12-14-26(15-13-23)30(43)39-32(40-37)41-38)21-29(24-8-4-2-5-9-24)25-10-6-3-7-11-25/h2-19,22,29,37H,20-21,38H2,1H3,(H,39,41,43)/b40-37+
InChIKeyYQTALZARHYZSKI-UKRDSVFVSA-N
XLogP6.20
TPSA142.46 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500632.64
LogP ≤ 56.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze 4-[[2,2-diphenylethyl-[2-[4-(trifluoromethoxy)phenoxy]propanoyl]amino]methyl]-N-formazan-3-ylbenzamide with MolForge

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Related Compounds

3-[[2,2-diphenylethyl-[2-[4-(trifluoromethoxy)phenoxy]propanoyl]amino]methyl]-N-(2H-tetrazol-5-yl)benzamide
CID 139936894
N-oxo-3-phenyl-3-[4-(trifluoromethoxy)phenyl]propanimidamide
CID 141078211
N-[2-(dimethylamino)-2-phenylethyl]-4-(trifluoromethoxy)benzamide
CID 43001663
N-methyl-N-[[4-(trifluoromethoxy)phenyl]methyl]benzamide
CID 52569662
N-benzyl-N-propyl-4-(trifluoromethoxy)benzamide
CID 71026261
[1-(dibenzylamino)-1-oxopropan-2-yl] 4-(difluoromethoxy)benzoate
CID 18274566
(2S)-2-phenoxy-N-[4-(trifluoromethoxy)phenyl]propanamide
CID 934380
N-methyl-2-[methyl-[[4-(trifluoromethoxy)phenyl]methyl]amino]-N-(1-phenylethyl)acetamide
CID 55572578
2-[benzyl-[2-(4-methoxyphenoxy)propanoyl]amino]acetic acid
CID 119196968
ethane;4-(trifluoromethoxy)benzohydrazide
CID 144580536
(1S)-1-phenyl-N-[[4-(trifluoromethoxy)phenyl]methyl]ethanamine
CID 28564761
4-(propan-2-ylsulfamoyl)-N-[[4-(trifluoromethoxy)phenyl]methyl]benzamide
CID 24575991

Frequently Asked Questions

What is the IUPAC name of 4-[[2,2-diphenylethyl-[2-[4-(trifluoromethoxy)phenoxy]propanoyl]amino]methyl]-N-formazan-3-ylbenzamide?
The IUPAC name of 4-[[2,2-diphenylethyl-[2-[4-(trifluoromethoxy)phenoxy]propanoyl]amino]methyl]-N-formazan-3-ylbenzamide (CID 171930776) is 4-[[2,2-diphenylethyl-[2-[4-(trifluoromethoxy)phenoxy]propanoyl]amino]methyl]-N-formazan-3-ylbenzamide.
What is the SMILES notation for 4-[[2,2-diphenylethyl-[2-[4-(trifluoromethoxy)phenoxy]propanoyl]amino]methyl]-N-formazan-3-ylbenzamide?
The canonical SMILES for 4-[[2,2-diphenylethyl-[2-[4-(trifluoromethoxy)phenoxy]propanoyl]amino]methyl]-N-formazan-3-ylbenzamide is [H]/N=N/C(=NN)NC(=O)c1ccc(CN(CC(c2ccccc2)c2ccccc2)C(=O)C(C)Oc2ccc(OC(F)(F)F)cc2)cc1.
What is the InChIKey of 4-[[2,2-diphenylethyl-[2-[4-(trifluoromethoxy)phenoxy]propanoyl]amino]methyl]-N-formazan-3-ylbenzamide?
The InChIKey is YQTALZARHYZSKI-UKRDSVFVSA-N. The full InChI is InChI=1S/C33H31F3N6O4/c1-22(45-27-16-18-28(19-17-27)46-33(34,35)36)31(44)42(20-23-12-14-26(15-13-23)30(43)39-32(40-37)41-38)21-29(24-8-4-2-5-9-24)25-10-6-3-7-11-25/h2-19,22,29,37H,20-21,38H2,1H3,(H,39,41,43)/b40-37+.
What are the key properties of 4-[[2,2-diphenylethyl-[2-[4-(trifluoromethoxy)phenoxy]propanoyl]amino]methyl]-N-formazan-3-ylbenzamide?
4-[[2,2-diphenylethyl-[2-[4-(trifluoromethoxy)phenoxy]propanoyl]amino]methyl]-N-formazan-3-ylbenzamide has a molecular weight of 632.64 g/mol, XLogP of 6.20, 11 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2,2-diphenylethyl-[2-[4-(trifluoromethoxy)phenoxy]propanoyl]amino]methyl]-N-formazan-3-ylbenzamide is sourced from PubChem (CID 171930776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).