4-[4-[[3-(trifluoromethoxy)phenyl]methylcarbamoyl]triazol-1-yl]butyl benzoate

C22H21F3N4O4 — CID 118627238

IUPAC4-[4-[[3-(trifluoromethoxy)phenyl]methylcarbamoyl]triazol-1-yl]butyl benzoate
SMILESO=C(OCCCCn1cc(C(=O)NCc2cccc(OC(F)(F)F)c2)nn1)c1ccccc1
InChIInChI=1S/C22H21F3N4O4/c23-22(24,25)33-18-10-6-7-16(13-18)14-26-20(30)19-15-29(28-27-19)11-4-5-12-32-21(31)17-8-2-1-3-9-17/h1-3,6-10,13,15H,4-5,11-12,14H2,(H,26,30)
InChIKeySTVPUXGKCHWAOJ-UHFFFAOYSA-N
MW462.43 g/mol
LogP3.74
Rot. Bonds10

About 4-[4-[[3-(trifluoromethoxy)phenyl]methylcarbamoyl]triazol-1-yl]butyl benzoate

4-[4-[[3-(trifluoromethoxy)phenyl]methylcarbamoyl]triazol-1-yl]butyl benzoate (PubChem CID 118627238) has the molecular formula C22H21F3N4O4 and a molecular weight of 462.43 g/mol. Its IUPAC name is 4-[4-[[3-(trifluoromethoxy)phenyl]methylcarbamoyl]triazol-1-yl]butyl benzoate.

Molecular Properties

Compound Name4-[4-[[3-(trifluoromethoxy)phenyl]methylcarbamoyl]triazol-1-yl]butyl benzoate
PubChem CID118627238
Molecular FormulaC22H21F3N4O4
Molecular Weight462.43 g/mol
Exact Mass462.15
IUPAC Name4-[4-[[3-(trifluoromethoxy)phenyl]methylcarbamoyl]triazol-1-yl]butyl benzoate
SMILESO=C(OCCCCn1cc(C(=O)NCc2cccc(OC(F)(F)F)c2)nn1)c1ccccc1
InChIInChI=1S/C22H21F3N4O4/c23-22(24,25)33-18-10-6-7-16(13-18)14-26-20(30)19-15-29(28-27-19)11-4-5-12-32-21(31)17-8-2-1-3-9-17/h1-3,6-10,13,15H,4-5,11-12,14H2,(H,26,30)
InChIKeySTVPUXGKCHWAOJ-UHFFFAOYSA-N
XLogP3.74
TPSA95.34 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.43
LogP ≤ 53.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

4-[4-[[3-(trifluoromethoxy)phenyl]methylcarbamoyl]triazol-1-yl]butyl 3-(methoxymethyl)benzoate
CID 131999319
1-(4-aminobutyl)-N-[[3-(trifluoromethoxy)phenyl]methyl]triazole-4-carboxamide
CID 144992720
1-[4-[4-(hydroxymethyl)triazol-1-yl]butyl]-N-[[3-(trifluoromethoxy)phenyl]methyl]triazole-4-carboxamide
CID 154982545
1-[4-(6-acetamidopyridazin-3-yl)butyl]-N-[[3-(trifluoromethoxy)phenyl]methyl]triazole-4-carboxamide
CID 118640564
1-[4-[4-[(2-cyclopropylacetyl)amino]triazol-1-yl]butyl]-N-[[3-(trifluoromethoxy)phenyl]methyl]triazole-4-carboxamide
CID 118646594
5-[4-[4-[[3-(1,1-difluoroethoxy)phenyl]methylcarbamoyl]triazol-1-yl]butyl]-N-[[3-(trifluoromethoxy)phenyl]methyl]-1,3,4-thiadiazole-2-carboxamide
CID 118653268
1-[4-[2-oxo-4-[[2-[3-(trifluoromethoxy)phenyl]acetyl]amino]-1-pyridinyl]butyl]-N-[[3-(trifluoromethoxy)phenyl]methyl]triazole-4-carboxamide
CID 118622128
1-[3-fluoro-4-[4-[[3-(trifluoromethoxy)phenyl]methylcarbamoyl]triazol-1-yl]butyl]-N-methyltriazole-4-carboxamide
CID 118646624
1-[4-[4-[[5-(3,3-difluoroazetidin-1-yl)-3-pyridinyl]methylcarbamoyl]triazol-1-yl]butyl]-N-[[3-(trifluoromethoxy)phenyl]methyl]triazole-4-carboxamide
CID 118646581
1-(2-aminoethyl)-N-[[3-(difluoromethoxy)phenyl]methyl]triazole-4-carboxamide
CID 70763522
N-benzyl-1-[4-[2-oxo-6-[[2-[3-(trifluoromethoxy)phenyl]acetyl]amino]-1H-pyrimidin-5-yl]butyl]triazole-4-carboxamide
CID 118626209
1-[4-[[(Z)-2-amino-3-oxo-3-[[3-(trifluoromethoxy)phenyl]methylamino]prop-1-enyl]amino]butyl]triazole-4-carboxamide
CID 144992744

Frequently Asked Questions

What is the IUPAC name of 4-[4-[[3-(trifluoromethoxy)phenyl]methylcarbamoyl]triazol-1-yl]butyl benzoate?
The IUPAC name of 4-[4-[[3-(trifluoromethoxy)phenyl]methylcarbamoyl]triazol-1-yl]butyl benzoate (CID 118627238) is 4-[4-[[3-(trifluoromethoxy)phenyl]methylcarbamoyl]triazol-1-yl]butyl benzoate.
What is the SMILES notation for 4-[4-[[3-(trifluoromethoxy)phenyl]methylcarbamoyl]triazol-1-yl]butyl benzoate?
The canonical SMILES for 4-[4-[[3-(trifluoromethoxy)phenyl]methylcarbamoyl]triazol-1-yl]butyl benzoate is O=C(OCCCCn1cc(C(=O)NCc2cccc(OC(F)(F)F)c2)nn1)c1ccccc1.
What is the InChIKey of 4-[4-[[3-(trifluoromethoxy)phenyl]methylcarbamoyl]triazol-1-yl]butyl benzoate?
The InChIKey is STVPUXGKCHWAOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21F3N4O4/c23-22(24,25)33-18-10-6-7-16(13-18)14-26-20(30)19-15-29(28-27-19)11-4-5-12-32-21(31)17-8-2-1-3-9-17/h1-3,6-10,13,15H,4-5,11-12,14H2,(H,26,30).
What are the key properties of 4-[4-[[3-(trifluoromethoxy)phenyl]methylcarbamoyl]triazol-1-yl]butyl benzoate?
4-[4-[[3-(trifluoromethoxy)phenyl]methylcarbamoyl]triazol-1-yl]butyl benzoate has a molecular weight of 462.43 g/mol, XLogP of 3.74, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[[3-(trifluoromethoxy)phenyl]methylcarbamoyl]triazol-1-yl]butyl benzoate is sourced from PubChem (CID 118627238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).