[(4-tert-butylcyclohexyl)-[[4-(trifluoromethoxy)benzoyl]amino]amino]methyl benzoate

C26H31F3N2O4 — CID 139936900

IUPAC[(4-tert-butylcyclohexyl)-[[4-(trifluoromethoxy)benzoyl]amino]amino]methyl benzoate
SMILESCC(C)(C)C1CCC(N(COC(=O)c2ccccc2)NC(=O)c2ccc(OC(F)(F)F)cc2)CC1
InChIInChI=1S/C26H31F3N2O4/c1-25(2,3)20-11-13-21(14-12-20)31(17-34-24(33)19-7-5-4-6-8-19)30-23(32)18-9-15-22(16-10-18)35-26(27,28)29/h4-10,15-16,20-21H,11-14,17H2,1-3H3,(H,30,32)
InChIKeyBUJZGSIHHAFMGV-UHFFFAOYSA-N
MW492.54 g/mol
LogP5.95
Rot. Bonds7

About [(4-tert-butylcyclohexyl)-[[4-(trifluoromethoxy)benzoyl]amino]amino]methyl benzoate

[(4-tert-butylcyclohexyl)-[[4-(trifluoromethoxy)benzoyl]amino]amino]methyl benzoate (PubChem CID 139936900) has the molecular formula C26H31F3N2O4 and a molecular weight of 492.54 g/mol. Its IUPAC name is [(4-tert-butylcyclohexyl)-[[4-(trifluoromethoxy)benzoyl]amino]amino]methyl benzoate.

Molecular Properties

Compound Name[(4-tert-butylcyclohexyl)-[[4-(trifluoromethoxy)benzoyl]amino]amino]methyl benzoate
PubChem CID139936900
Molecular FormulaC26H31F3N2O4
Molecular Weight492.54 g/mol
Exact Mass492.22
IUPAC Name[(4-tert-butylcyclohexyl)-[[4-(trifluoromethoxy)benzoyl]amino]amino]methyl benzoate
SMILESCC(C)(C)C1CCC(N(COC(=O)c2ccccc2)NC(=O)c2ccc(OC(F)(F)F)cc2)CC1
InChIInChI=1S/C26H31F3N2O4/c1-25(2,3)20-11-13-21(14-12-20)31(17-34-24(33)19-7-5-4-6-8-19)30-23(32)18-9-15-22(16-10-18)35-26(27,28)29/h4-10,15-16,20-21H,11-14,17H2,1-3H3,(H,30,32)
InChIKeyBUJZGSIHHAFMGV-UHFFFAOYSA-N
XLogP5.95
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.54
LogP ≤ 55.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[(2S)-2-cyclopropyl-2-hydroxypropyl]-4-(trifluoromethoxy)benzamide
CID 95986148
4-[[(4-tert-butylcyclohexyl)-[4-(trifluoromethoxy)benzoyl]amino]methyl]-N-(2H-tetrazol-5-yl)benzamide
CID 22502204
CID 175394563
CID 175394563
ethane;4-(trifluoromethoxy)benzohydrazide
CID 144580536
3-[[4-[[5-(4-tert-butylcyclohexyl)-3-[4-(trifluoromethoxy)phenyl]pyrazol-1-yl]methyl]benzoyl]amino]-2-hydroxypropanoic acid
CID 10099883
benzyl 4-(trifluoromethoxy)benzoate
CID 138483399
2-methoxyethyl 4-(trifluoromethoxy)benzoate
CID 78831247
N-[2-(dimethylamino)-2-phenylethyl]-4-(trifluoromethoxy)benzamide
CID 43001663
[2-(benzylamino)-2-oxoethyl] 4-(trifluoromethoxy)benzoate
CID 2353376
benzoyl chloride;tert-butylhydrazine;4-(trifluoromethoxy)benzoyl chloride;hydrochloride
CID 173295061
[2-(cyclohexylamino)-2-oxoethyl] 4-(trifluoromethoxy)benzoate
CID 7796501
N-tert-butyl-3-methyl-N'-[4-(trifluoromethoxy)benzoyl]benzohydrazide
CID 70427497

Frequently Asked Questions

What is the IUPAC name of [(4-tert-butylcyclohexyl)-[[4-(trifluoromethoxy)benzoyl]amino]amino]methyl benzoate?
The IUPAC name of [(4-tert-butylcyclohexyl)-[[4-(trifluoromethoxy)benzoyl]amino]amino]methyl benzoate (CID 139936900) is [(4-tert-butylcyclohexyl)-[[4-(trifluoromethoxy)benzoyl]amino]amino]methyl benzoate.
What is the SMILES notation for [(4-tert-butylcyclohexyl)-[[4-(trifluoromethoxy)benzoyl]amino]amino]methyl benzoate?
The canonical SMILES for [(4-tert-butylcyclohexyl)-[[4-(trifluoromethoxy)benzoyl]amino]amino]methyl benzoate is CC(C)(C)C1CCC(N(COC(=O)c2ccccc2)NC(=O)c2ccc(OC(F)(F)F)cc2)CC1.
What is the InChIKey of [(4-tert-butylcyclohexyl)-[[4-(trifluoromethoxy)benzoyl]amino]amino]methyl benzoate?
The InChIKey is BUJZGSIHHAFMGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31F3N2O4/c1-25(2,3)20-11-13-21(14-12-20)31(17-34-24(33)19-7-5-4-6-8-19)30-23(32)18-9-15-22(16-10-18)35-26(27,28)29/h4-10,15-16,20-21H,11-14,17H2,1-3H3,(H,30,32).
What are the key properties of [(4-tert-butylcyclohexyl)-[[4-(trifluoromethoxy)benzoyl]amino]amino]methyl benzoate?
[(4-tert-butylcyclohexyl)-[[4-(trifluoromethoxy)benzoyl]amino]amino]methyl benzoate has a molecular weight of 492.54 g/mol, XLogP of 5.95, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(4-tert-butylcyclohexyl)-[[4-(trifluoromethoxy)benzoyl]amino]amino]methyl benzoate is sourced from PubChem (CID 139936900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).