N-[[4-(4-hexylpiperazine-1-carbonyl)-1,3-oxazol-2-yl]methyl]-2-[4-(trifluoromethoxy)phenoxy]acetamide

C24H31F3N4O5 — CID 154332595

IUPACN-[[4-(4-hexylpiperazine-1-carbonyl)-1,3-oxazol-2-yl]methyl]-2-[4-(trifluoromethoxy)phenoxy]acetamide
SMILESCCCCCCN1CCN(C(=O)c2coc(CNC(=O)COc3ccc(OC(F)(F)F)cc3)n2)CC1
InChIInChI=1S/C24H31F3N4O5/c1-2-3-4-5-10-30-11-13-31(14-12-30)23(33)20-16-35-22(29-20)15-28-21(32)17-34-18-6-8-19(9-7-18)36-24(25,26)27/h6-9,16H,2-5,10-15,17H2,1H3,(H,28,32)
InChIKeyJFSRFEHRAURDGY-UHFFFAOYSA-N
MW512.53 g/mol
LogP3.61
Rot. Bonds12

About N-[[4-(4-hexylpiperazine-1-carbonyl)-1,3-oxazol-2-yl]methyl]-2-[4-(trifluoromethoxy)phenoxy]acetamide

N-[[4-(4-hexylpiperazine-1-carbonyl)-1,3-oxazol-2-yl]methyl]-2-[4-(trifluoromethoxy)phenoxy]acetamide (PubChem CID 154332595) has the molecular formula C24H31F3N4O5 and a molecular weight of 512.53 g/mol. Its IUPAC name is N-[[4-(4-hexylpiperazine-1-carbonyl)-1,3-oxazol-2-yl]methyl]-2-[4-(trifluoromethoxy)phenoxy]acetamide.

Molecular Properties

Compound NameN-[[4-(4-hexylpiperazine-1-carbonyl)-1,3-oxazol-2-yl]methyl]-2-[4-(trifluoromethoxy)phenoxy]acetamide
PubChem CID154332595
Molecular FormulaC24H31F3N4O5
Molecular Weight512.53 g/mol
Exact Mass512.22
IUPAC NameN-[[4-(4-hexylpiperazine-1-carbonyl)-1,3-oxazol-2-yl]methyl]-2-[4-(trifluoromethoxy)phenoxy]acetamide
SMILESCCCCCCN1CCN(C(=O)c2coc(CNC(=O)COc3ccc(OC(F)(F)F)cc3)n2)CC1
InChIInChI=1S/C24H31F3N4O5/c1-2-3-4-5-10-30-11-13-31(14-12-30)23(33)20-16-35-22(29-20)15-28-21(32)17-34-18-6-8-19(9-7-18)36-24(25,26)27/h6-9,16H,2-5,10-15,17H2,1H3,(H,28,32)
InChIKeyJFSRFEHRAURDGY-UHFFFAOYSA-N
XLogP3.61
TPSA97.14 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500512.53
LogP ≤ 53.61
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

N-[(2-methylphenyl)methyl]-2-[[[2-[4-(trifluoromethoxy)phenoxy]acetyl]amino]methyl]-1,3-oxazole-4-carboxamide
CID 11554446
2-[[[2-[4-(trifluoromethoxy)phenoxy]acetyl]amino]methyl]-N-[2-[3-(trifluoromethyl)phenyl]ethyl]-1,3-oxazole-4-carboxamide
CID 87873252
[4-(trifluoromethoxy)phenyl]methyl 4-pentylpiperazine-1-carboxylate
CID 90968325
2-[1-[[2-[4-(trifluoromethoxy)phenoxy]acetyl]amino]heptyl]-1,3-oxazole-4-carboxamide
CID 91498229
[4-(trifluoromethoxy)phenyl]methyl 4-butylpiperazine-1-carboxylate
CID 90755810
N-[[4-[4-(2,4-dimethylphenyl)piperazine-1-carbonyl]-1,3-thiazol-2-yl]methyl]-2-[4-(trifluoromethoxy)phenoxy]acetamide
CID 91036015
1-pentyl-4-[4-(trifluoromethoxy)phenyl]piperazine
CID 90698540
(4-benzylpiperazin-1-yl)-[2-[[4-[(4-ethoxyphenyl)methyl]piperazin-1-yl]methyl]-1,3-oxazol-4-yl]methanone
CID 42856321
N-[[4-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carbonyl]-1,3-thiazol-2-yl]methyl]-2-[4-(trifluoromethoxy)phenoxy]acetamide;N-[(1S)-1-cyclohexylethyl]-2-[[[2-[4-(trifluoromethoxy)phenoxy]acetyl]amino]methyl]-1,3-oxazole-4-carboxamide;N-(1-methoxypropan-2-yl)-2-[[[2-[4-(trifluoromethoxy)phenoxy]acetyl]amino]methyl]-1,3-thiazole-4-carboxamide;N-(3-morpholin-4-ylpropyl)-2-[[[2-[4-(trifluoromethoxy)phenoxy]acetyl]amino]methyl]-1,3-thiazole-4-carboxamide;N-(oxolan-2-ylmethyl)-2-[[[2-[4-(trifluoromethoxy)phenoxy]acetyl]amino]methyl]-1,3-thiazole-4-carboxamide
CID 173062999
1-(4-pentylpiperazin-1-yl)-3-[4-(trifluoromethoxy)phenyl]urea
CID 70829829
1-(3,5-dimethyl-4-pentylpyrazol-1-yl)-2-[4-(trifluoromethoxy)phenoxy]ethanone
CID 3288069
[2-(methylaminomethyl)-1,3-oxazol-4-yl]-[4-[(1-methylpiperidin-4-yl)methyl]piperazin-1-yl]methanone
CID 143943511

Frequently Asked Questions

What is the IUPAC name of N-[[4-(4-hexylpiperazine-1-carbonyl)-1,3-oxazol-2-yl]methyl]-2-[4-(trifluoromethoxy)phenoxy]acetamide?
The IUPAC name of N-[[4-(4-hexylpiperazine-1-carbonyl)-1,3-oxazol-2-yl]methyl]-2-[4-(trifluoromethoxy)phenoxy]acetamide (CID 154332595) is N-[[4-(4-hexylpiperazine-1-carbonyl)-1,3-oxazol-2-yl]methyl]-2-[4-(trifluoromethoxy)phenoxy]acetamide.
What is the SMILES notation for N-[[4-(4-hexylpiperazine-1-carbonyl)-1,3-oxazol-2-yl]methyl]-2-[4-(trifluoromethoxy)phenoxy]acetamide?
The canonical SMILES for N-[[4-(4-hexylpiperazine-1-carbonyl)-1,3-oxazol-2-yl]methyl]-2-[4-(trifluoromethoxy)phenoxy]acetamide is CCCCCCN1CCN(C(=O)c2coc(CNC(=O)COc3ccc(OC(F)(F)F)cc3)n2)CC1.
What is the InChIKey of N-[[4-(4-hexylpiperazine-1-carbonyl)-1,3-oxazol-2-yl]methyl]-2-[4-(trifluoromethoxy)phenoxy]acetamide?
The InChIKey is JFSRFEHRAURDGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31F3N4O5/c1-2-3-4-5-10-30-11-13-31(14-12-30)23(33)20-16-35-22(29-20)15-28-21(32)17-34-18-6-8-19(9-7-18)36-24(25,26)27/h6-9,16H,2-5,10-15,17H2,1H3,(H,28,32).
What are the key properties of N-[[4-(4-hexylpiperazine-1-carbonyl)-1,3-oxazol-2-yl]methyl]-2-[4-(trifluoromethoxy)phenoxy]acetamide?
N-[[4-(4-hexylpiperazine-1-carbonyl)-1,3-oxazol-2-yl]methyl]-2-[4-(trifluoromethoxy)phenoxy]acetamide has a molecular weight of 512.53 g/mol, XLogP of 3.61, 12 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(4-hexylpiperazine-1-carbonyl)-1,3-oxazol-2-yl]methyl]-2-[4-(trifluoromethoxy)phenoxy]acetamide is sourced from PubChem (CID 154332595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).