N-[1-amino-1-[(Z)-aminodiazenyl]ethyl]-4-[[(4-tert-butylcyclohexyl)-[[2-methyl-5-(trifluoromethyl)phenyl]carbamoyl]amino]methyl]benzamide

C29H40F3N7O2 — CID 142027678

IUPACN-[1-amino-1-[(Z)-aminodiazenyl]ethyl]-4-[[(4-tert-butylcyclohexyl)-[[2-methyl-5-(trifluoromethyl)phenyl]carbamoyl]amino]methyl]benzamide
SMILESCc1ccc(C(F)(F)F)cc1NC(=O)N(Cc1ccc(C(=O)NC(C)(N)/N=N\N)cc1)C1CCC(C(C)(C)C)CC1
InChIInChI=1S/C29H40F3N7O2/c1-18-6-11-22(29(30,31)32)16-24(18)35-26(41)39(23-14-12-21(13-15-23)27(2,3)4)17-19-7-9-20(10-8-19)25(40)36-28(5,33)37-38-34/h6-11,16,21,23H,12-15,17,33H2,1-5H3,(H2,34,37)(H,35,41)(H,36,40)
InChIKeyLKFKAVZEVZXQDD-UHFFFAOYSA-N
MW575.68 g/mol
LogP6.34
Rot. Bonds7

About N-[1-amino-1-[(Z)-aminodiazenyl]ethyl]-4-[[(4-tert-butylcyclohexyl)-[[2-methyl-5-(trifluoromethyl)phenyl]carbamoyl]amino]methyl]benzamide

N-[1-amino-1-[(Z)-aminodiazenyl]ethyl]-4-[[(4-tert-butylcyclohexyl)-[[2-methyl-5-(trifluoromethyl)phenyl]carbamoyl]amino]methyl]benzamide (PubChem CID 142027678) has the molecular formula C29H40F3N7O2 and a molecular weight of 575.68 g/mol. Its IUPAC name is N-[1-amino-1-[(Z)-aminodiazenyl]ethyl]-4-[[(4-tert-butylcyclohexyl)-[[2-methyl-5-(trifluoromethyl)phenyl]carbamoyl]amino]methyl]benzamide.

Molecular Properties

Compound NameN-[1-amino-1-[(Z)-aminodiazenyl]ethyl]-4-[[(4-tert-butylcyclohexyl)-[[2-methyl-5-(trifluoromethyl)phenyl]carbamoyl]amino]methyl]benzamide
PubChem CID142027678
Molecular FormulaC29H40F3N7O2
Molecular Weight575.68 g/mol
Exact Mass575.32
IUPAC NameN-[1-amino-1-[(Z)-aminodiazenyl]ethyl]-4-[[(4-tert-butylcyclohexyl)-[[2-methyl-5-(trifluoromethyl)phenyl]carbamoyl]amino]methyl]benzamide
SMILESCc1ccc(C(F)(F)F)cc1NC(=O)N(Cc1ccc(C(=O)NC(C)(N)/N=N\N)cc1)C1CCC(C(C)(C)C)CC1
InChIInChI=1S/C29H40F3N7O2/c1-18-6-11-22(29(30,31)32)16-24(18)35-26(41)39(23-14-12-21(13-15-23)27(2,3)4)17-19-7-9-20(10-8-19)25(40)36-28(5,33)37-38-34/h6-11,16,21,23H,12-15,17,33H2,1-5H3,(H2,34,37)(H,35,41)(H,36,40)
InChIKeyLKFKAVZEVZXQDD-UHFFFAOYSA-N
XLogP6.34
TPSA138.20 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500575.68
LogP ≤ 56.34
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[amino-[(Z)-aminodiazenyl]methylidene]-4-[[(4-tert-butylcyclohexyl)-[[3-methoxy-5-(trifluoromethyl)phenyl]carbamoyl]amino]methyl]benzamide
CID 142027392
4-[[(4-tert-butylcyclohexyl)-[(3,5-dichlorophenyl)carbamoyl]amino]methyl]-N-(N-hydrazinylidenecarbamimidoyl)benzamide
CID 161046571
3-[[4-[[(4-aminophenyl)carbamoyl-(4-tert-butylcyclohexyl)amino]methyl]benzoyl]amino]propanoic acid
CID 89175958
4-[[(4-tert-butylcyclohexyl)-[[4-(cyclopropylmethoxy)-2-(trifluoromethyl)phenyl]carbamoyl]amino]methyl]-N-[N'-(methyldiazenyl)carbamimidoyl]benzamide
CID 173338103
N-[amino-[(Z)-aminodiazenyl]methylidene]-4-[[(4-tert-butylcyclohexyl)-[[4-methoxy-3-(trifluoromethyl)phenyl]carbamoyl]amino]methyl]benzamide
CID 142027269
4-[[(4-tert-butylcyclohexyl)-[(3-chloro-4-methylphenyl)carbamoyl]amino]methyl]-N-(2H-tetrazol-5-yl)benzamide
CID 23549808
N-(4-tert-butylcyclohexyl)-N-[[4-(didiazenylmethylcarbamoyl)phenyl]methyl]-3-(trifluoromethyl)benzamide
CID 90993094
3-[[4-[[[3,5-bis(trifluoromethyl)phenyl]carbamoyl-[4-(1-iodo-2-methylpropan-2-yl)cyclohexyl]amino]methyl]benzoyl]amino]propanoic acid
CID 154532665
[N'-[4-[[(4-tert-butylcyclohexyl)-[[4-(cyclopropylmethoxy)-2-(trifluoromethyl)phenyl]carbamoyl]amino]methyl]benzoyl]carbamimidoyl]iminoazanium
CID 142027683
3-[[cyclopropyl(2-methoxyethyl)carbamoyl]amino]-4-methylbenzoic acid
CID 61452697
4-[[[4-bromo-3-(trifluoromethyl)phenyl]carbamoyl-(4-tert-butylcyclohexyl)amino]methyl]-N-(2H-tetrazol-5-yl)benzamide
CID 23549911
4-fluoro-N-[2-methyl-5-(trifluoromethyl)phenyl]benzamide
CID 66480354

Frequently Asked Questions

What is the IUPAC name of N-[1-amino-1-[(Z)-aminodiazenyl]ethyl]-4-[[(4-tert-butylcyclohexyl)-[[2-methyl-5-(trifluoromethyl)phenyl]carbamoyl]amino]methyl]benzamide?
The IUPAC name of N-[1-amino-1-[(Z)-aminodiazenyl]ethyl]-4-[[(4-tert-butylcyclohexyl)-[[2-methyl-5-(trifluoromethyl)phenyl]carbamoyl]amino]methyl]benzamide (CID 142027678) is N-[1-amino-1-[(Z)-aminodiazenyl]ethyl]-4-[[(4-tert-butylcyclohexyl)-[[2-methyl-5-(trifluoromethyl)phenyl]carbamoyl]amino]methyl]benzamide.
What is the SMILES notation for N-[1-amino-1-[(Z)-aminodiazenyl]ethyl]-4-[[(4-tert-butylcyclohexyl)-[[2-methyl-5-(trifluoromethyl)phenyl]carbamoyl]amino]methyl]benzamide?
The canonical SMILES for N-[1-amino-1-[(Z)-aminodiazenyl]ethyl]-4-[[(4-tert-butylcyclohexyl)-[[2-methyl-5-(trifluoromethyl)phenyl]carbamoyl]amino]methyl]benzamide is Cc1ccc(C(F)(F)F)cc1NC(=O)N(Cc1ccc(C(=O)NC(C)(N)/N=N\N)cc1)C1CCC(C(C)(C)C)CC1.
What is the InChIKey of N-[1-amino-1-[(Z)-aminodiazenyl]ethyl]-4-[[(4-tert-butylcyclohexyl)-[[2-methyl-5-(trifluoromethyl)phenyl]carbamoyl]amino]methyl]benzamide?
The InChIKey is LKFKAVZEVZXQDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H40F3N7O2/c1-18-6-11-22(29(30,31)32)16-24(18)35-26(41)39(23-14-12-21(13-15-23)27(2,3)4)17-19-7-9-20(10-8-19)25(40)36-28(5,33)37-38-34/h6-11,16,21,23H,12-15,17,33H2,1-5H3,(H2,34,37)(H,35,41)(H,36,40).
What are the key properties of N-[1-amino-1-[(Z)-aminodiazenyl]ethyl]-4-[[(4-tert-butylcyclohexyl)-[[2-methyl-5-(trifluoromethyl)phenyl]carbamoyl]amino]methyl]benzamide?
N-[1-amino-1-[(Z)-aminodiazenyl]ethyl]-4-[[(4-tert-butylcyclohexyl)-[[2-methyl-5-(trifluoromethyl)phenyl]carbamoyl]amino]methyl]benzamide has a molecular weight of 575.68 g/mol, XLogP of 6.34, 7 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-amino-1-[(Z)-aminodiazenyl]ethyl]-4-[[(4-tert-butylcyclohexyl)-[[2-methyl-5-(trifluoromethyl)phenyl]carbamoyl]amino]methyl]benzamide is sourced from PubChem (CID 142027678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).