N-[amino-[(Z)-aminodiazenyl]methylidene]-4-[[4-(cyclohexen-1-yl)-N-[[2-fluoro-5-(trifluoromethyl)phenyl]carbamoyl]anilino]methyl]benzamide

C29H27F4N7O2 — CID 142027215

IUPACN-[amino-[(Z)-aminodiazenyl]methylidene]-4-[[4-(cyclohexen-1-yl)-N-[[2-fluoro-5-(trifluoromethyl)phenyl]carbamoyl]anilino]methyl]benzamide
SMILESN/N=N\C(N)=N/C(=O)c1ccc(CN(C(=O)Nc2cc(C(F)(F)F)ccc2F)c2ccc(C3=CCCCC3)cc2)cc1
InChIInChI=1S/C29H27F4N7O2/c30-24-15-12-22(29(31,32)33)16-25(24)36-28(42)40(23-13-10-20(11-14-23)19-4-2-1-3-5-19)17-18-6-8-21(9-7-18)26(41)37-27(34)38-39-35/h4,6-16H,1-3,5,17H2,(H,36,42)(H4,34,35,37,38,41)
InChIKeyMVSSVHYRKQBPKN-UHFFFAOYSA-N
MW581.57 g/mol
LogP6.82
Rot. Bonds6

About N-[amino-[(Z)-aminodiazenyl]methylidene]-4-[[4-(cyclohexen-1-yl)-N-[[2-fluoro-5-(trifluoromethyl)phenyl]carbamoyl]anilino]methyl]benzamide

N-[amino-[(Z)-aminodiazenyl]methylidene]-4-[[4-(cyclohexen-1-yl)-N-[[2-fluoro-5-(trifluoromethyl)phenyl]carbamoyl]anilino]methyl]benzamide (PubChem CID 142027215) has the molecular formula C29H27F4N7O2 and a molecular weight of 581.57 g/mol. Its IUPAC name is N-[amino-[(Z)-aminodiazenyl]methylidene]-4-[[4-(cyclohexen-1-yl)-N-[[2-fluoro-5-(trifluoromethyl)phenyl]carbamoyl]anilino]methyl]benzamide.

Molecular Properties

Compound NameN-[amino-[(Z)-aminodiazenyl]methylidene]-4-[[4-(cyclohexen-1-yl)-N-[[2-fluoro-5-(trifluoromethyl)phenyl]carbamoyl]anilino]methyl]benzamide
PubChem CID142027215
Molecular FormulaC29H27F4N7O2
Molecular Weight581.57 g/mol
Exact Mass581.22
IUPAC NameN-[amino-[(Z)-aminodiazenyl]methylidene]-4-[[4-(cyclohexen-1-yl)-N-[[2-fluoro-5-(trifluoromethyl)phenyl]carbamoyl]anilino]methyl]benzamide
SMILESN/N=N\C(N)=N/C(=O)c1ccc(CN(C(=O)Nc2cc(C(F)(F)F)ccc2F)c2ccc(C3=CCCCC3)cc2)cc1
InChIInChI=1S/C29H27F4N7O2/c30-24-15-12-22(29(31,32)33)16-25(24)36-28(42)40(23-13-10-20(11-14-23)19-4-2-1-3-5-19)17-18-6-8-21(9-7-18)26(41)37-27(34)38-39-35/h4,6-16H,1-3,5,17H2,(H,36,42)(H4,34,35,37,38,41)
InChIKeyMVSSVHYRKQBPKN-UHFFFAOYSA-N
XLogP6.82
TPSA138.53 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500581.57
LogP ≤ 56.82
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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

N-[amino(diazenyl)methylidene]-4-[[4-(cyclohexen-1-yl)-N-[[3-(trifluoromethylsulfanyl)phenyl]carbamoyl]anilino]methyl]benzamide
CID 142027144
[N'-[4-[[4-(cyclohexen-1-yl)-N-[[5-(trifluoromethoxy)-1,3-benzothiazol-2-yl]carbamoyl]anilino]methyl]benzoyl]carbamimidoyl]iminoazanium
CID 142027518
4-[[N-[[7-amino-5-(trifluoromethyl)-1,3-benzothiazol-2-yl]carbamoyl]-4-(cyclohexen-1-yl)anilino]methyl]-N-(N'-diazenylcarbamimidoyl)benzamide
CID 142027458
3-[[4-[[N-[[4-amino-3-(trifluoromethyl)phenyl]carbamoyl]-4-(cyclohexen-1-yl)anilino]methyl]benzoyl]amino]-2,2-difluoropropanoic acid
CID 67765451
3-[[4-[[4-(cyclohexen-1-yl)-N-[(4-sulfanylphenyl)carbamoyl]anilino]methyl]benzoyl]amino]-2,2-difluoropropanoic acid
CID 67489166
3-[[4-[[4-(cyclohexen-1-yl)-N-[(4-fluoro-3-nitrophenyl)carbamoyl]anilino]methyl]benzoyl]amino]-2-fluoropropanoic acid
CID 20584921
[amino-[(Z)-aminodiazenyl]methylidene]-[4-[[4-(cyclohexen-1-yl)-N-[(2-methylphenyl)methylcarbamoyl]anilino]methyl]benzoyl]azanium
CID 142027566
3-[[4-[[4-(cyclohexen-1-yl)-N-[[7-methyl-5-(trifluoromethyl)-1,3-benzothiazol-2-yl]carbamoyl]anilino]methyl]benzoyl]amino]propanoic acid
CID 20637044
N-[amino-[(Z)-aminodiazenyl]methylidene]-4-[[(4-tert-butylcyclohexyl)-[[3-methoxy-5-(trifluoromethyl)phenyl]carbamoyl]amino]methyl]benzamide
CID 142027392
methyl (2S)-3-[[4-[[4-(cyclohexen-1-yl)-N-[(3,5-dichlorophenyl)carbamoyl]anilino]methyl]benzoyl]amino]-2-fluoropropanoate
CID 87417997
3-[[4-[[4-(cyclohexen-1-yl)-N-[[3-(trifluoromethylsulfanyl)phenyl]carbamoyl]anilino]methyl]benzoyl]amino]-2-fluoropropanoic acid
CID 20584917
3-[[4-[[4-(cyclohexen-1-yl)-N-[(4-sulfanylphenyl)carbamoyl]anilino]methyl]benzoyl]amino]-2-fluoropropanoic acid
CID 87419420

Frequently Asked Questions

What is the IUPAC name of N-[amino-[(Z)-aminodiazenyl]methylidene]-4-[[4-(cyclohexen-1-yl)-N-[[2-fluoro-5-(trifluoromethyl)phenyl]carbamoyl]anilino]methyl]benzamide?
The IUPAC name of N-[amino-[(Z)-aminodiazenyl]methylidene]-4-[[4-(cyclohexen-1-yl)-N-[[2-fluoro-5-(trifluoromethyl)phenyl]carbamoyl]anilino]methyl]benzamide (CID 142027215) is N-[amino-[(Z)-aminodiazenyl]methylidene]-4-[[4-(cyclohexen-1-yl)-N-[[2-fluoro-5-(trifluoromethyl)phenyl]carbamoyl]anilino]methyl]benzamide.
What is the SMILES notation for N-[amino-[(Z)-aminodiazenyl]methylidene]-4-[[4-(cyclohexen-1-yl)-N-[[2-fluoro-5-(trifluoromethyl)phenyl]carbamoyl]anilino]methyl]benzamide?
The canonical SMILES for N-[amino-[(Z)-aminodiazenyl]methylidene]-4-[[4-(cyclohexen-1-yl)-N-[[2-fluoro-5-(trifluoromethyl)phenyl]carbamoyl]anilino]methyl]benzamide is N/N=N\C(N)=N/C(=O)c1ccc(CN(C(=O)Nc2cc(C(F)(F)F)ccc2F)c2ccc(C3=CCCCC3)cc2)cc1.
What is the InChIKey of N-[amino-[(Z)-aminodiazenyl]methylidene]-4-[[4-(cyclohexen-1-yl)-N-[[2-fluoro-5-(trifluoromethyl)phenyl]carbamoyl]anilino]methyl]benzamide?
The InChIKey is MVSSVHYRKQBPKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27F4N7O2/c30-24-15-12-22(29(31,32)33)16-25(24)36-28(42)40(23-13-10-20(11-14-23)19-4-2-1-3-5-19)17-18-6-8-21(9-7-18)26(41)37-27(34)38-39-35/h4,6-16H,1-3,5,17H2,(H,36,42)(H4,34,35,37,38,41).
What are the key properties of N-[amino-[(Z)-aminodiazenyl]methylidene]-4-[[4-(cyclohexen-1-yl)-N-[[2-fluoro-5-(trifluoromethyl)phenyl]carbamoyl]anilino]methyl]benzamide?
N-[amino-[(Z)-aminodiazenyl]methylidene]-4-[[4-(cyclohexen-1-yl)-N-[[2-fluoro-5-(trifluoromethyl)phenyl]carbamoyl]anilino]methyl]benzamide has a molecular weight of 581.57 g/mol, XLogP of 6.82, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[amino-[(Z)-aminodiazenyl]methylidene]-4-[[4-(cyclohexen-1-yl)-N-[[2-fluoro-5-(trifluoromethyl)phenyl]carbamoyl]anilino]methyl]benzamide is sourced from PubChem (CID 142027215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).