N-(N'-diazenylcarbamimidoyl)-4-[[4-piperidin-1-yl-N-[[4-(trifluoromethoxy)phenyl]carbamoyl]anilino]methyl]benzamide

C28H29F3N8O3 — CID 163449740

IUPACN-(N'-diazenylcarbamimidoyl)-4-[[4-piperidin-1-yl-N-[[4-(trifluoromethoxy)phenyl]carbamoyl]anilino]methyl]benzamide
SMILES[H]/N=N/N=C(N)NC(=O)c1ccc(CN(C(=O)Nc2ccc(OC(F)(F)F)cc2)c2ccc(N3CCCCC3)cc2)cc1
InChIInChI=1S/C28H29F3N8O3/c29-28(30,31)42-24-14-8-21(9-15-24)34-27(41)39(23-12-10-22(11-13-23)38-16-2-1-3-17-38)18-19-4-6-20(7-5-19)25(40)35-26(32)36-37-33/h4-15H,1-3,16-18H2,(H,34,41)(H4,32,33,35,36,40)
InChIKeyBFPANZCJGXLMOE-UHFFFAOYSA-N
MW582.59 g/mol
LogP5.80
Rot. Bonds8

About N-(N'-diazenylcarbamimidoyl)-4-[[4-piperidin-1-yl-N-[[4-(trifluoromethoxy)phenyl]carbamoyl]anilino]methyl]benzamide

N-(N'-diazenylcarbamimidoyl)-4-[[4-piperidin-1-yl-N-[[4-(trifluoromethoxy)phenyl]carbamoyl]anilino]methyl]benzamide (PubChem CID 163449740) has the molecular formula C28H29F3N8O3 and a molecular weight of 582.59 g/mol. Its IUPAC name is N-(N'-diazenylcarbamimidoyl)-4-[[4-piperidin-1-yl-N-[[4-(trifluoromethoxy)phenyl]carbamoyl]anilino]methyl]benzamide.

Molecular Properties

Compound NameN-(N'-diazenylcarbamimidoyl)-4-[[4-piperidin-1-yl-N-[[4-(trifluoromethoxy)phenyl]carbamoyl]anilino]methyl]benzamide
PubChem CID163449740
Molecular FormulaC28H29F3N8O3
Molecular Weight582.59 g/mol
Exact Mass582.23
IUPAC NameN-(N'-diazenylcarbamimidoyl)-4-[[4-piperidin-1-yl-N-[[4-(trifluoromethoxy)phenyl]carbamoyl]anilino]methyl]benzamide
SMILES[H]/N=N/N=C(N)NC(=O)c1ccc(CN(C(=O)Nc2ccc(OC(F)(F)F)cc2)c2ccc(N3CCCCC3)cc2)cc1
InChIInChI=1S/C28H29F3N8O3/c29-28(30,31)42-24-14-8-21(9-15-24)34-27(41)39(23-12-10-22(11-13-23)38-16-2-1-3-17-38)18-19-4-6-20(7-5-19)25(40)35-26(32)36-37-33/h4-15H,1-3,16-18H2,(H,34,41)(H4,32,33,35,36,40)
InChIKeyBFPANZCJGXLMOE-UHFFFAOYSA-N
XLogP5.80
TPSA148.50 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500582.59
LogP ≤ 55.80
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

dimethyl 5-[[(4-butan-2-ylphenyl)-[[4-[(N'-diazenylcarbamimidoyl)carbamoyl]phenyl]methyl]carbamoyl]amino]benzene-1,3-dicarboxylate
CID 136649422
4-[[N-[[7-amino-5-(trifluoromethyl)-1,3-benzothiazol-2-yl]carbamoyl]-4-(cyclohexen-1-yl)anilino]methyl]-N-(N'-diazenylcarbamimidoyl)benzamide
CID 142027458
4-[[4-cyclohexyl-N-[(2,5-dichlorothiophen-3-yl)carbamoyl]anilino]methyl]-N-(N'-diazenylcarbamimidoyl)benzamide
CID 142027222
(2R)-3-[[4-[[4-chloro-N-[[4-(trifluoromethoxy)phenyl]carbamoyl]anilino]methyl]benzoyl]amino]-2-hydroxypropanoic acid
CID 59062624
4-[[4-tert-butyl-N-[[4-(trifluoromethoxy)phenyl]carbamoyl]anilino]methyl]-N-[(5-oxo-4H-1,2,4-oxadiazol-3-yl)methyl]benzamide
CID 135487821
2-[[4-(piperidine-1-carbonyl)phenyl]methyl]-1-[4-(trifluoromethoxy)phenyl]guanidine;hydroiodide
CID 111036755
[amino-[(Z)-aminodiazenyl]methylidene]-[4-[[N-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoyl]-4-(trifluoromethoxy)anilino]methyl]benzoyl]azanium
CID 142027693
4-[(4-ethoxy-N-methylsulfonylanilino)methyl]-N-(4-piperidin-1-ylphenyl)benzamide
CID 100516065
N-(4-ethylphenyl)-4-piperidin-1-ylbenzamide
CID 53282362
4-[[(4-tert-butylcyclohexyl)-[(2-butyl-1,3-dioxoisoindol-5-yl)carbamoyl]amino]methyl]-N-(N'-diazenylcarbamimidoyl)benzamide
CID 142027014
2-(2-oxo-2-piperidin-1-ylethyl)-1-[4-(trifluoromethoxy)phenyl]guanidine
CID 111058320
4-phenoxy-N-(4-piperidin-1-ylphenyl)benzamide
CID 7922461

Frequently Asked Questions

What is the IUPAC name of N-(N'-diazenylcarbamimidoyl)-4-[[4-piperidin-1-yl-N-[[4-(trifluoromethoxy)phenyl]carbamoyl]anilino]methyl]benzamide?
The IUPAC name of N-(N'-diazenylcarbamimidoyl)-4-[[4-piperidin-1-yl-N-[[4-(trifluoromethoxy)phenyl]carbamoyl]anilino]methyl]benzamide (CID 163449740) is N-(N'-diazenylcarbamimidoyl)-4-[[4-piperidin-1-yl-N-[[4-(trifluoromethoxy)phenyl]carbamoyl]anilino]methyl]benzamide.
What is the SMILES notation for N-(N'-diazenylcarbamimidoyl)-4-[[4-piperidin-1-yl-N-[[4-(trifluoromethoxy)phenyl]carbamoyl]anilino]methyl]benzamide?
The canonical SMILES for N-(N'-diazenylcarbamimidoyl)-4-[[4-piperidin-1-yl-N-[[4-(trifluoromethoxy)phenyl]carbamoyl]anilino]methyl]benzamide is [H]/N=N/N=C(N)NC(=O)c1ccc(CN(C(=O)Nc2ccc(OC(F)(F)F)cc2)c2ccc(N3CCCCC3)cc2)cc1.
What is the InChIKey of N-(N'-diazenylcarbamimidoyl)-4-[[4-piperidin-1-yl-N-[[4-(trifluoromethoxy)phenyl]carbamoyl]anilino]methyl]benzamide?
The InChIKey is BFPANZCJGXLMOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29F3N8O3/c29-28(30,31)42-24-14-8-21(9-15-24)34-27(41)39(23-12-10-22(11-13-23)38-16-2-1-3-17-38)18-19-4-6-20(7-5-19)25(40)35-26(32)36-37-33/h4-15H,1-3,16-18H2,(H,34,41)(H4,32,33,35,36,40).
What are the key properties of N-(N'-diazenylcarbamimidoyl)-4-[[4-piperidin-1-yl-N-[[4-(trifluoromethoxy)phenyl]carbamoyl]anilino]methyl]benzamide?
N-(N'-diazenylcarbamimidoyl)-4-[[4-piperidin-1-yl-N-[[4-(trifluoromethoxy)phenyl]carbamoyl]anilino]methyl]benzamide has a molecular weight of 582.59 g/mol, XLogP of 5.80, 8 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(N'-diazenylcarbamimidoyl)-4-[[4-piperidin-1-yl-N-[[4-(trifluoromethoxy)phenyl]carbamoyl]anilino]methyl]benzamide is sourced from PubChem (CID 163449740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).