N-(4-tert-butylcyclohexyl)-N-[[4-(didiazenylmethylcarbamoyl)phenyl]methyl]-3-(trifluoromethyl)benzamide

C27H33F3N6O2 — CID 90993094

IUPACN-(4-tert-butylcyclohexyl)-N-[[4-(didiazenylmethylcarbamoyl)phenyl]methyl]-3-(trifluoromethyl)benzamide
SMILES[H]/N=N/C(/N=N/[H])NC(=O)c1ccc(CN(C(=O)c2cccc(C(F)(F)F)c2)C2CCC(C(C)(C)C)CC2)cc1
InChIInChI=1S/C27H33F3N6O2/c1-26(2,3)20-11-13-22(14-12-20)36(24(38)19-5-4-6-21(15-19)27(28,29)30)16-17-7-9-18(10-8-17)23(37)33-25(34-31)35-32/h4-10,15,20,22,25,31-32H,11-14,16H2,1-3H3,(H,33,37)/b34-31+,35-32+
InChIKeyRRUXDAHXLBAOMY-UTMVNRITSA-N
MW530.60 g/mol
LogP7.03
Rot. Bonds8

About N-(4-tert-butylcyclohexyl)-N-[[4-(didiazenylmethylcarbamoyl)phenyl]methyl]-3-(trifluoromethyl)benzamide

N-(4-tert-butylcyclohexyl)-N-[[4-(didiazenylmethylcarbamoyl)phenyl]methyl]-3-(trifluoromethyl)benzamide (PubChem CID 90993094) has the molecular formula C27H33F3N6O2 and a molecular weight of 530.60 g/mol. Its IUPAC name is N-(4-tert-butylcyclohexyl)-N-[[4-(didiazenylmethylcarbamoyl)phenyl]methyl]-3-(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-(4-tert-butylcyclohexyl)-N-[[4-(didiazenylmethylcarbamoyl)phenyl]methyl]-3-(trifluoromethyl)benzamide
PubChem CID90993094
Molecular FormulaC27H33F3N6O2
Molecular Weight530.60 g/mol
Exact Mass530.26
IUPAC NameN-(4-tert-butylcyclohexyl)-N-[[4-(didiazenylmethylcarbamoyl)phenyl]methyl]-3-(trifluoromethyl)benzamide
SMILES[H]/N=N/C(/N=N/[H])NC(=O)c1ccc(CN(C(=O)c2cccc(C(F)(F)F)c2)C2CCC(C(C)(C)C)CC2)cc1
InChIInChI=1S/C27H33F3N6O2/c1-26(2,3)20-11-13-22(14-12-20)36(24(38)19-5-4-6-21(15-19)27(28,29)30)16-17-7-9-18(10-8-17)23(37)33-25(34-31)35-32/h4-10,15,20,22,25,31-32H,11-14,16H2,1-3H3,(H,33,37)/b34-31+,35-32+
InChIKeyRRUXDAHXLBAOMY-UTMVNRITSA-N
XLogP7.03
TPSA121.83 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500530.60
LogP ≤ 57.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

4-[[(4-tert-butylcyclohexyl)-(4-propan-2-yloxybenzoyl)amino]methyl]-N-(didiazenylmethyl)benzamide
CID 91562605
4-[[(4-tert-butylcyclohexyl)-(4-oxo-4-phenylbutanoyl)amino]methyl]-N-(didiazenylmethyl)benzamide
CID 91469477
N-[(4-carbamoylphenyl)methyl]-N-cyclopropyl-3-(trifluoromethyl)benzamide
CID 38363519
N-(4-tert-butylcyclohexyl)-4-fluoro-N-[[4-[(N-iminocarbamimidoyl)carbamoyl]phenyl]methyl]-3-(trifluoromethyl)benzamide
CID 171931958
N-[amino(diazenyl)methylidene]-4-[[(4-tert-butylcyclohexyl)-[(E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoyl]amino]methyl]benzamide
CID 142027412
4-[[(4-tert-butylcyclohexyl)-[(E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoyl]amino]methyl]-N-(2H-tetrazol-5-yl)benzamide
CID 23550059
N-[1-amino-1-[(Z)-aminodiazenyl]ethyl]-4-[[(4-tert-butylcyclohexyl)-[[2-methyl-5-(trifluoromethyl)phenyl]carbamoyl]amino]methyl]benzamide
CID 142027678
4-benzyl-N-(4-cyclohexylphenyl)-N-[[4-(didiazenylmethylcarbamoyl)phenyl]methyl]benzamide
CID 91496280
N-[(4-carbamoylphenyl)methyl]-N-cyclopropyl-3,5-bis(trifluoromethyl)benzamide
CID 38371299
N-benzyl-N-[(3R)-1,1-dioxothiolan-3-yl]-3-(trifluoromethyl)benzamide
CID 8781843
4-[[benzoyl(cyclopropyl)amino]methyl]-N-methylbenzamide
CID 33351912
methyl 2-[[4-[[(4-tert-butylcyclohexyl)-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]benzoyl]amino]propanoate
CID 22502074

Frequently Asked Questions

What is the IUPAC name of N-(4-tert-butylcyclohexyl)-N-[[4-(didiazenylmethylcarbamoyl)phenyl]methyl]-3-(trifluoromethyl)benzamide?
The IUPAC name of N-(4-tert-butylcyclohexyl)-N-[[4-(didiazenylmethylcarbamoyl)phenyl]methyl]-3-(trifluoromethyl)benzamide (CID 90993094) is N-(4-tert-butylcyclohexyl)-N-[[4-(didiazenylmethylcarbamoyl)phenyl]methyl]-3-(trifluoromethyl)benzamide.
What is the SMILES notation for N-(4-tert-butylcyclohexyl)-N-[[4-(didiazenylmethylcarbamoyl)phenyl]methyl]-3-(trifluoromethyl)benzamide?
The canonical SMILES for N-(4-tert-butylcyclohexyl)-N-[[4-(didiazenylmethylcarbamoyl)phenyl]methyl]-3-(trifluoromethyl)benzamide is [H]/N=N/C(/N=N/[H])NC(=O)c1ccc(CN(C(=O)c2cccc(C(F)(F)F)c2)C2CCC(C(C)(C)C)CC2)cc1.
What is the InChIKey of N-(4-tert-butylcyclohexyl)-N-[[4-(didiazenylmethylcarbamoyl)phenyl]methyl]-3-(trifluoromethyl)benzamide?
The InChIKey is RRUXDAHXLBAOMY-UTMVNRITSA-N. The full InChI is InChI=1S/C27H33F3N6O2/c1-26(2,3)20-11-13-22(14-12-20)36(24(38)19-5-4-6-21(15-19)27(28,29)30)16-17-7-9-18(10-8-17)23(37)33-25(34-31)35-32/h4-10,15,20,22,25,31-32H,11-14,16H2,1-3H3,(H,33,37)/b34-31+,35-32+.
What are the key properties of N-(4-tert-butylcyclohexyl)-N-[[4-(didiazenylmethylcarbamoyl)phenyl]methyl]-3-(trifluoromethyl)benzamide?
N-(4-tert-butylcyclohexyl)-N-[[4-(didiazenylmethylcarbamoyl)phenyl]methyl]-3-(trifluoromethyl)benzamide has a molecular weight of 530.60 g/mol, XLogP of 7.03, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-tert-butylcyclohexyl)-N-[[4-(didiazenylmethylcarbamoyl)phenyl]methyl]-3-(trifluoromethyl)benzamide is sourced from PubChem (CID 90993094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).