N-[amino(diazenyl)methylidene]-4-[[(4-tert-butylcyclohexyl)-[(E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoyl]amino]methyl]benzamide

C29H34F3N5O2 — CID 142027412

IUPACN-[amino(diazenyl)methylidene]-4-[[(4-tert-butylcyclohexyl)-[(E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoyl]amino]methyl]benzamide
SMILES[H]/N=N/C(N)=N\C(=O)c1ccc(CN(C(=O)/C=C/c2cccc(C(F)(F)F)c2)C2CCC(C(C)(C)C)CC2)cc1
InChIInChI=1S/C29H34F3N5O2/c1-28(2,3)22-12-14-24(15-13-22)37(18-20-7-10-21(11-8-20)26(39)35-27(33)36-34)25(38)16-9-19-5-4-6-23(17-19)29(30,31)32/h4-11,16-17,22,24,34H,12-15,18H2,1-3H3,(H2,33,35,39)/b16-9+,36-34+
InChIKeyWTBXAVQMSDPLQD-PPLGZIKDSA-N
MW541.62 g/mol
LogP6.84
Rot. Bonds6

About N-[amino(diazenyl)methylidene]-4-[[(4-tert-butylcyclohexyl)-[(E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoyl]amino]methyl]benzamide

N-[amino(diazenyl)methylidene]-4-[[(4-tert-butylcyclohexyl)-[(E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoyl]amino]methyl]benzamide (PubChem CID 142027412) has the molecular formula C29H34F3N5O2 and a molecular weight of 541.62 g/mol. Its IUPAC name is N-[amino(diazenyl)methylidene]-4-[[(4-tert-butylcyclohexyl)-[(E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoyl]amino]methyl]benzamide.

Molecular Properties

Compound NameN-[amino(diazenyl)methylidene]-4-[[(4-tert-butylcyclohexyl)-[(E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoyl]amino]methyl]benzamide
PubChem CID142027412
Molecular FormulaC29H34F3N5O2
Molecular Weight541.62 g/mol
Exact Mass541.27
IUPAC NameN-[amino(diazenyl)methylidene]-4-[[(4-tert-butylcyclohexyl)-[(E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoyl]amino]methyl]benzamide
SMILES[H]/N=N/C(N)=N\C(=O)c1ccc(CN(C(=O)/C=C/c2cccc(C(F)(F)F)c2)C2CCC(C(C)(C)C)CC2)cc1
InChIInChI=1S/C29H34F3N5O2/c1-28(2,3)22-12-14-24(15-13-22)37(18-20-7-10-21(11-8-20)26(39)35-27(33)36-34)25(38)16-9-19-5-4-6-23(17-19)29(30,31)32/h4-11,16-17,22,24,34H,12-15,18H2,1-3H3,(H2,33,35,39)/b16-9+,36-34+
InChIKeyWTBXAVQMSDPLQD-PPLGZIKDSA-N
XLogP6.84
TPSA111.97 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500541.62
LogP ≤ 56.84
H-Bond Donors ≤ 52
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': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

4-[[(4-tert-butylcyclohexyl)-[(E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoyl]amino]methyl]-N-(2H-tetrazol-5-yl)benzamide
CID 23550059
N-(4-tert-butylcyclohexyl)-N-[[4-(didiazenylmethylcarbamoyl)phenyl]methyl]-3-(trifluoromethyl)benzamide
CID 90993094
N-[amino-[(Z)-aminodiazenyl]methylidene]-4-[[(4-tert-butylcyclohexyl)-[[3-methoxy-5-(trifluoromethyl)phenyl]carbamoyl]amino]methyl]benzamide
CID 142027392
N-cyclopropyl-4-[[cyclopropyl-[(E)-3-(3-methylphenyl)prop-2-enoyl]amino]methyl]benzamide
CID 34179282
N-[(4-carbamoylphenyl)methyl]-N-cyclopropyl-3-(trifluoromethyl)benzamide
CID 38363519
(E)-3-(3-aminophenyl)-N-cyclopropyl-N-(2,2,2-trifluoroethyl)prop-2-enamide
CID 115343806
N-(4-tert-butylcyclohexyl)-4-fluoro-N-[[4-[(N-iminocarbamimidoyl)carbamoyl]phenyl]methyl]-3-(trifluoromethyl)benzamide
CID 171931958
[N'-[4-[[(4-tert-butylcyclohexyl)-[[4-(cyclopropylmethoxy)-2-(trifluoromethyl)phenyl]carbamoyl]amino]methyl]benzoyl]carbamimidoyl]iminoazanium
CID 142027683
4-[[(4-tert-butylcyclohexyl)-[3-(2,6-dichlorophenyl)prop-2-enoyl]amino]methyl]-N-(2H-tetrazol-5-yl)benzamide
CID 68910432
(E)-N-decyl-N-methyl-3-[3-(trifluoromethyl)phenyl]prop-2-enamide
CID 5353236
(E)-N-cyclopropyl-3-(3,4-dimethoxyphenyl)-N-[(4-fluorophenyl)methyl]prop-2-enamide
CID 31748213
N-[1-amino-1-[(Z)-aminodiazenyl]ethyl]-4-[[(4-tert-butylcyclohexyl)-[[2-methyl-5-(trifluoromethyl)phenyl]carbamoyl]amino]methyl]benzamide
CID 142027678

Frequently Asked Questions

What is the IUPAC name of N-[amino(diazenyl)methylidene]-4-[[(4-tert-butylcyclohexyl)-[(E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoyl]amino]methyl]benzamide?
The IUPAC name of N-[amino(diazenyl)methylidene]-4-[[(4-tert-butylcyclohexyl)-[(E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoyl]amino]methyl]benzamide (CID 142027412) is N-[amino(diazenyl)methylidene]-4-[[(4-tert-butylcyclohexyl)-[(E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoyl]amino]methyl]benzamide.
What is the SMILES notation for N-[amino(diazenyl)methylidene]-4-[[(4-tert-butylcyclohexyl)-[(E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoyl]amino]methyl]benzamide?
The canonical SMILES for N-[amino(diazenyl)methylidene]-4-[[(4-tert-butylcyclohexyl)-[(E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoyl]amino]methyl]benzamide is [H]/N=N/C(N)=N\C(=O)c1ccc(CN(C(=O)/C=C/c2cccc(C(F)(F)F)c2)C2CCC(C(C)(C)C)CC2)cc1.
What is the InChIKey of N-[amino(diazenyl)methylidene]-4-[[(4-tert-butylcyclohexyl)-[(E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoyl]amino]methyl]benzamide?
The InChIKey is WTBXAVQMSDPLQD-PPLGZIKDSA-N. The full InChI is InChI=1S/C29H34F3N5O2/c1-28(2,3)22-12-14-24(15-13-22)37(18-20-7-10-21(11-8-20)26(39)35-27(33)36-34)25(38)16-9-19-5-4-6-23(17-19)29(30,31)32/h4-11,16-17,22,24,34H,12-15,18H2,1-3H3,(H2,33,35,39)/b16-9+,36-34+.
What are the key properties of N-[amino(diazenyl)methylidene]-4-[[(4-tert-butylcyclohexyl)-[(E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoyl]amino]methyl]benzamide?
N-[amino(diazenyl)methylidene]-4-[[(4-tert-butylcyclohexyl)-[(E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoyl]amino]methyl]benzamide has a molecular weight of 541.62 g/mol, XLogP of 6.84, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[amino(diazenyl)methylidene]-4-[[(4-tert-butylcyclohexyl)-[(E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoyl]amino]methyl]benzamide is sourced from PubChem (CID 142027412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).