N-[2-(aminodiazenyl)-2-iminoethyl]-4-[1-[4-(4-tert-butylphenyl)-3,5-dimethylphenoxy]-4,4,4-trifluorobutyl]benzamide

C31H36F3N5O2 — CID 67490375

IUPACN-[2-(aminodiazenyl)-2-iminoethyl]-4-[1-[4-(4-tert-butylphenyl)-3,5-dimethylphenoxy]-4,4,4-trifluorobutyl]benzamide
SMILES[H]/N=C(CNC(=O)c1ccc(C(CCC(F)(F)F)Oc2cc(C)c(-c3ccc(C(C)(C)C)cc3)c(C)c2)cc1)\N=N\N
InChIInChI=1S/C31H36F3N5O2/c1-19-16-25(17-20(2)28(19)22-10-12-24(13-11-22)30(3,4)5)41-26(14-15-31(32,33)34)21-6-8-23(9-7-21)29(40)37-18-27(35)38-39-36/h6-13,16-17,26H,14-15,18H2,1-5H3,(H,37,40)(H3,35,36,38)
InChIKeyIUMUSALYSRXHNN-UHFFFAOYSA-N
MW567.66 g/mol
LogP7.76
Rot. Bonds9

About N-[2-(aminodiazenyl)-2-iminoethyl]-4-[1-[4-(4-tert-butylphenyl)-3,5-dimethylphenoxy]-4,4,4-trifluorobutyl]benzamide

N-[2-(aminodiazenyl)-2-iminoethyl]-4-[1-[4-(4-tert-butylphenyl)-3,5-dimethylphenoxy]-4,4,4-trifluorobutyl]benzamide (PubChem CID 67490375) has the molecular formula C31H36F3N5O2 and a molecular weight of 567.66 g/mol. Its IUPAC name is N-[2-(aminodiazenyl)-2-iminoethyl]-4-[1-[4-(4-tert-butylphenyl)-3,5-dimethylphenoxy]-4,4,4-trifluorobutyl]benzamide.

Molecular Properties

Compound NameN-[2-(aminodiazenyl)-2-iminoethyl]-4-[1-[4-(4-tert-butylphenyl)-3,5-dimethylphenoxy]-4,4,4-trifluorobutyl]benzamide
PubChem CID67490375
Molecular FormulaC31H36F3N5O2
Molecular Weight567.66 g/mol
Exact Mass567.28
IUPAC NameN-[2-(aminodiazenyl)-2-iminoethyl]-4-[1-[4-(4-tert-butylphenyl)-3,5-dimethylphenoxy]-4,4,4-trifluorobutyl]benzamide
SMILES[H]/N=C(CNC(=O)c1ccc(C(CCC(F)(F)F)Oc2cc(C)c(-c3ccc(C(C)(C)C)cc3)c(C)c2)cc1)\N=N\N
InChIInChI=1S/C31H36F3N5O2/c1-19-16-25(17-20(2)28(19)22-10-12-24(13-11-22)30(3,4)5)41-26(14-15-31(32,33)34)21-6-8-23(9-7-21)29(40)37-18-27(35)38-39-36/h6-13,16-17,26H,14-15,18H2,1-5H3,(H,37,40)(H3,35,36,38)
InChIKeyIUMUSALYSRXHNN-UHFFFAOYSA-N
XLogP7.76
TPSA112.92 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500567.66
LogP ≤ 57.76
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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'}

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Related Compounds

2-[[4-[(1S)-1-[4-(4-tert-butylphenyl)-3,5-dimethylphenoxy]-4,4,4-trifluorobutyl]benzoyl]amino]ethanesulfonic acid
CID 134265393
3-[[4-[(1S)-1-[4-(4-tert-butylphenyl)-3,5-dimethylphenoxy]-4,4,4-trifluorobutyl]benzoyl]amino]propanoic acid
CID 91933867
4-[5-[(1S)-1-[4-(4-tert-butylphenyl)-3,5-dimethylphenoxy]-4,4,4-trifluorobutyl]thiophen-2-yl]-4-oxobutane-1-sulfonic acid
CID 158678932
methyl 3-[[4-[1-[4-(4-tert-butylphenyl)phenoxy]-4,4,4-trifluorobutyl]benzoyl]amino]propanoate
CID 67153609
5-[(1R)-1-[4-(4-tert-butylphenyl)-3,5-dimethylphenoxy]-4,4,4-trifluorobutyl]thiophene-2-carboxylic acid
CID 68597435
N-(2,5-dihydro-1H-tetrazol-5-yl)-4-[1-[3,5-dimethyl-4-[4-(trifluoromethyl)phenyl]phenoxy]-4,4-dimethylpentyl]benzamide
CID 25015572
(2S)-3-[[4-[1-[3,5-dimethyl-4-[4-(trifluoromethyl)phenyl]phenoxy]-3,3-dimethylbutyl]benzoyl]amino]-2-hydroxypropanoic acid;molecular hydrogen
CID 159210257
3-[[5-[1-[3,5-dimethyl-4-[4-(trifluoromethyl)phenyl]phenoxy]-4,4,4-trifluorobutyl]thiophene-2-carbonyl]amino]propanoic acid
CID 59355922
3-[[4-[1-[3,5-dimethyl-4-(4-propan-2-ylphenyl)phenoxy]heptyl]benzoyl]amino]propanoic acid
CID 11606197
3-[[4-[4,4-dimethyl-1-[[5-methyl-6-[4-(trifluoromethyl)phenyl]-3-pyridinyl]oxy]pentyl]benzoyl]amino]propanoic acid
CID 11548398
methyl 4-[1-(4-bromo-3,5-dimethylphenoxy)-4,4-dimethylpentyl]benzoate
CID 67485268
methyl 3-[[5-[1-[4-(4-tert-butylphenyl)-3,5-dimethylphenoxy]butyl]thiophene-2-carbonyl]amino]propanoate
CID 59355991

Frequently Asked Questions

What is the IUPAC name of N-[2-(aminodiazenyl)-2-iminoethyl]-4-[1-[4-(4-tert-butylphenyl)-3,5-dimethylphenoxy]-4,4,4-trifluorobutyl]benzamide?
The IUPAC name of N-[2-(aminodiazenyl)-2-iminoethyl]-4-[1-[4-(4-tert-butylphenyl)-3,5-dimethylphenoxy]-4,4,4-trifluorobutyl]benzamide (CID 67490375) is N-[2-(aminodiazenyl)-2-iminoethyl]-4-[1-[4-(4-tert-butylphenyl)-3,5-dimethylphenoxy]-4,4,4-trifluorobutyl]benzamide.
What is the SMILES notation for N-[2-(aminodiazenyl)-2-iminoethyl]-4-[1-[4-(4-tert-butylphenyl)-3,5-dimethylphenoxy]-4,4,4-trifluorobutyl]benzamide?
The canonical SMILES for N-[2-(aminodiazenyl)-2-iminoethyl]-4-[1-[4-(4-tert-butylphenyl)-3,5-dimethylphenoxy]-4,4,4-trifluorobutyl]benzamide is [H]/N=C(CNC(=O)c1ccc(C(CCC(F)(F)F)Oc2cc(C)c(-c3ccc(C(C)(C)C)cc3)c(C)c2)cc1)\N=N\N.
What is the InChIKey of N-[2-(aminodiazenyl)-2-iminoethyl]-4-[1-[4-(4-tert-butylphenyl)-3,5-dimethylphenoxy]-4,4,4-trifluorobutyl]benzamide?
The InChIKey is IUMUSALYSRXHNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H36F3N5O2/c1-19-16-25(17-20(2)28(19)22-10-12-24(13-11-22)30(3,4)5)41-26(14-15-31(32,33)34)21-6-8-23(9-7-21)29(40)37-18-27(35)38-39-36/h6-13,16-17,26H,14-15,18H2,1-5H3,(H,37,40)(H3,35,36,38).
What are the key properties of N-[2-(aminodiazenyl)-2-iminoethyl]-4-[1-[4-(4-tert-butylphenyl)-3,5-dimethylphenoxy]-4,4,4-trifluorobutyl]benzamide?
N-[2-(aminodiazenyl)-2-iminoethyl]-4-[1-[4-(4-tert-butylphenyl)-3,5-dimethylphenoxy]-4,4,4-trifluorobutyl]benzamide has a molecular weight of 567.66 g/mol, XLogP of 7.76, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(aminodiazenyl)-2-iminoethyl]-4-[1-[4-(4-tert-butylphenyl)-3,5-dimethylphenoxy]-4,4,4-trifluorobutyl]benzamide is sourced from PubChem (CID 67490375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).