4-[(3-hydroxyazetidin-1-yl)methyl]-N-[4-[4-methyl-5-[[3-(trifluoromethyl)phenoxy]methyl]-1,2,4-triazol-3-yl]phenyl]benzamide

C28H26F3N5O3 — CID 138474198

IUPAC4-[(3-hydroxyazetidin-1-yl)methyl]-N-[4-[4-methyl-5-[[3-(trifluoromethyl)phenoxy]methyl]-1,2,4-triazol-3-yl]phenyl]benzamide
SMILESCn1c(COc2cccc(C(F)(F)F)c2)nnc1-c1ccc(NC(=O)c2ccc(CN3CC(O)C3)cc2)cc1
InChIInChI=1S/C28H26F3N5O3/c1-35-25(17-39-24-4-2-3-21(13-24)28(29,30)31)33-34-26(35)19-9-11-22(12-10-19)32-27(38)20-7-5-18(6-8-20)14-36-15-23(37)16-36/h2-13,23,37H,14-17H2,1H3,(H,32,38)
InChIKeyHKKZOAUMZUHDEO-UHFFFAOYSA-N
MW537.54 g/mol
LogP4.51
Rot. Bonds8

About 4-[(3-hydroxyazetidin-1-yl)methyl]-N-[4-[4-methyl-5-[[3-(trifluoromethyl)phenoxy]methyl]-1,2,4-triazol-3-yl]phenyl]benzamide

4-[(3-hydroxyazetidin-1-yl)methyl]-N-[4-[4-methyl-5-[[3-(trifluoromethyl)phenoxy]methyl]-1,2,4-triazol-3-yl]phenyl]benzamide (PubChem CID 138474198) has the molecular formula C28H26F3N5O3 and a molecular weight of 537.54 g/mol. Its IUPAC name is 4-[(3-hydroxyazetidin-1-yl)methyl]-N-[4-[4-methyl-5-[[3-(trifluoromethyl)phenoxy]methyl]-1,2,4-triazol-3-yl]phenyl]benzamide.

Molecular Properties

Compound Name4-[(3-hydroxyazetidin-1-yl)methyl]-N-[4-[4-methyl-5-[[3-(trifluoromethyl)phenoxy]methyl]-1,2,4-triazol-3-yl]phenyl]benzamide
PubChem CID138474198
Molecular FormulaC28H26F3N5O3
Molecular Weight537.54 g/mol
Exact Mass537.20
IUPAC Name4-[(3-hydroxyazetidin-1-yl)methyl]-N-[4-[4-methyl-5-[[3-(trifluoromethyl)phenoxy]methyl]-1,2,4-triazol-3-yl]phenyl]benzamide
SMILESCn1c(COc2cccc(C(F)(F)F)c2)nnc1-c1ccc(NC(=O)c2ccc(CN3CC(O)C3)cc2)cc1
InChIInChI=1S/C28H26F3N5O3/c1-35-25(17-39-24-4-2-3-21(13-24)28(29,30)31)33-34-26(35)19-9-11-22(12-10-19)32-27(38)20-7-5-18(6-8-20)14-36-15-23(37)16-36/h2-13,23,37H,14-17H2,1H3,(H,32,38)
InChIKeyHKKZOAUMZUHDEO-UHFFFAOYSA-N
XLogP4.51
TPSA92.51 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500537.54
LogP ≤ 54.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

N-[4-[4-methyl-5-[[3-(trifluoromethyl)phenoxy]methyl]-1,2,4-triazol-3-yl]phenyl]-1,2,3,4-tetrahydroisoquinoline-6-carboxamide
CID 138481256
4-[(dimethylamino)methyl]-N-[4-[5-[(3-hydroxyphenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]phenyl]benzamide
CID 138481187
tert-butyl N-[(3R,6S)-6-[[4-[4-methyl-5-[[3-(trifluoromethyl)phenoxy]methyl]-1,2,4-triazol-3-yl]phenyl]carbamoyl]oxan-3-yl]carbamate
CID 138481224
N-(4-acetylphenyl)-2-[[4-methyl-5-[[3-(trifluoromethyl)phenoxy]methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 17304223
N-(4-chlorophenyl)-2-[[4-methyl-5-[[3-(trifluoromethyl)phenoxy]methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 21164269
2-[[4-methyl-5-[[3-(trifluoromethyl)phenoxy]methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide
CID 21164268
4-[(3-hydroxyazetidin-1-yl)methyl]-N-(3-methylphenyl)benzamide
CID 146477166
N-(3,4-dimethylphenyl)-2-[[4-methyl-5-[[3-(trifluoromethyl)phenoxy]methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 21164310
tert-butyl 4-[1-[4-[4-methyl-5-[[3-(trifluoromethyl)phenoxy]methyl]-1,2,4-triazol-3-yl]phenyl]triazol-4-yl]piperidine-1-carboxylate
CID 142544472
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-[[3-(trifluoromethyl)phenoxy]methyl]benzamide
CID 172898191
ethyl 4-[[2-[[4-ethyl-5-[[3-(trifluoromethyl)phenoxy]methyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate
CID 21164406
4-[(4-chloro-3-methylphenoxy)methyl]-N-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]benzamide
CID 19346885

Frequently Asked Questions

What is the IUPAC name of 4-[(3-hydroxyazetidin-1-yl)methyl]-N-[4-[4-methyl-5-[[3-(trifluoromethyl)phenoxy]methyl]-1,2,4-triazol-3-yl]phenyl]benzamide?
The IUPAC name of 4-[(3-hydroxyazetidin-1-yl)methyl]-N-[4-[4-methyl-5-[[3-(trifluoromethyl)phenoxy]methyl]-1,2,4-triazol-3-yl]phenyl]benzamide (CID 138474198) is 4-[(3-hydroxyazetidin-1-yl)methyl]-N-[4-[4-methyl-5-[[3-(trifluoromethyl)phenoxy]methyl]-1,2,4-triazol-3-yl]phenyl]benzamide.
What is the SMILES notation for 4-[(3-hydroxyazetidin-1-yl)methyl]-N-[4-[4-methyl-5-[[3-(trifluoromethyl)phenoxy]methyl]-1,2,4-triazol-3-yl]phenyl]benzamide?
The canonical SMILES for 4-[(3-hydroxyazetidin-1-yl)methyl]-N-[4-[4-methyl-5-[[3-(trifluoromethyl)phenoxy]methyl]-1,2,4-triazol-3-yl]phenyl]benzamide is Cn1c(COc2cccc(C(F)(F)F)c2)nnc1-c1ccc(NC(=O)c2ccc(CN3CC(O)C3)cc2)cc1.
What is the InChIKey of 4-[(3-hydroxyazetidin-1-yl)methyl]-N-[4-[4-methyl-5-[[3-(trifluoromethyl)phenoxy]methyl]-1,2,4-triazol-3-yl]phenyl]benzamide?
The InChIKey is HKKZOAUMZUHDEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26F3N5O3/c1-35-25(17-39-24-4-2-3-21(13-24)28(29,30)31)33-34-26(35)19-9-11-22(12-10-19)32-27(38)20-7-5-18(6-8-20)14-36-15-23(37)16-36/h2-13,23,37H,14-17H2,1H3,(H,32,38).
What are the key properties of 4-[(3-hydroxyazetidin-1-yl)methyl]-N-[4-[4-methyl-5-[[3-(trifluoromethyl)phenoxy]methyl]-1,2,4-triazol-3-yl]phenyl]benzamide?
4-[(3-hydroxyazetidin-1-yl)methyl]-N-[4-[4-methyl-5-[[3-(trifluoromethyl)phenoxy]methyl]-1,2,4-triazol-3-yl]phenyl]benzamide has a molecular weight of 537.54 g/mol, XLogP of 4.51, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3-hydroxyazetidin-1-yl)methyl]-N-[4-[4-methyl-5-[[3-(trifluoromethyl)phenoxy]methyl]-1,2,4-triazol-3-yl]phenyl]benzamide is sourced from PubChem (CID 138474198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).