methyl 2-[[4-[3-phenyl-3-[4-(trifluoromethyl)phenyl]prop-2-enoyl]piperazin-1-yl]methyl]-1,3-oxazole-4-carboxylate

C26H24F3N3O4 — CID 72665267

IUPACmethyl 2-[[4-[3-phenyl-3-[4-(trifluoromethyl)phenyl]prop-2-enoyl]piperazin-1-yl]methyl]-1,3-oxazole-4-carboxylate
SMILESCOC(=O)c1coc(CN2CCN(C(=O)C=C(c3ccccc3)c3ccc(C(F)(F)F)cc3)CC2)n1
InChIInChI=1S/C26H24F3N3O4/c1-35-25(34)22-17-36-23(30-22)16-31-11-13-32(14-12-31)24(33)15-21(18-5-3-2-4-6-18)19-7-9-20(10-8-19)26(27,28)29/h2-10,15,17H,11-14,16H2,1H3
InChIKeyWUFNWRZAHMYGIL-UHFFFAOYSA-N
MW499.49 g/mol
LogP4.26
Rot. Bonds6

About methyl 2-[[4-[3-phenyl-3-[4-(trifluoromethyl)phenyl]prop-2-enoyl]piperazin-1-yl]methyl]-1,3-oxazole-4-carboxylate

methyl 2-[[4-[3-phenyl-3-[4-(trifluoromethyl)phenyl]prop-2-enoyl]piperazin-1-yl]methyl]-1,3-oxazole-4-carboxylate (PubChem CID 72665267) has the molecular formula C26H24F3N3O4 and a molecular weight of 499.49 g/mol. Its IUPAC name is methyl 2-[[4-[3-phenyl-3-[4-(trifluoromethyl)phenyl]prop-2-enoyl]piperazin-1-yl]methyl]-1,3-oxazole-4-carboxylate.

Molecular Properties

Compound Namemethyl 2-[[4-[3-phenyl-3-[4-(trifluoromethyl)phenyl]prop-2-enoyl]piperazin-1-yl]methyl]-1,3-oxazole-4-carboxylate
PubChem CID72665267
Molecular FormulaC26H24F3N3O4
Molecular Weight499.49 g/mol
Exact Mass499.17
IUPAC Namemethyl 2-[[4-[3-phenyl-3-[4-(trifluoromethyl)phenyl]prop-2-enoyl]piperazin-1-yl]methyl]-1,3-oxazole-4-carboxylate
SMILESCOC(=O)c1coc(CN2CCN(C(=O)C=C(c3ccccc3)c3ccc(C(F)(F)F)cc3)CC2)n1
InChIInChI=1S/C26H24F3N3O4/c1-35-25(34)22-17-36-23(30-22)16-31-11-13-32(14-12-31)24(33)15-21(18-5-3-2-4-6-18)19-7-9-20(10-8-19)26(27,28)29/h2-10,15,17H,11-14,16H2,1H3
InChIKeyWUFNWRZAHMYGIL-UHFFFAOYSA-N
XLogP4.26
TPSA75.88 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.49
LogP ≤ 54.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

methyl 2-[[4-[3-(4-chlorophenyl)-3-(3-fluorophenyl)propanoyl]piperazin-1-yl]methyl]-1,3-oxazole-4-carboxylate
CID 53321729
2-[[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]methyl]-1,3-oxazole-4-carboxylic acid
CID 178131740
methyl 2-[[(3S)-1-methyl-3-phenyl-1,8-diazaspiro[4.5]decan-8-yl]methyl]-1,3-oxazole-4-carboxylate
CID 97280513
methyl 2-[[3-methoxypropyl-[4-(trifluoromethyl)benzoyl]amino]methyl]-1,3-oxazole-4-carboxylate
CID 3876938
methyl 3-[4-[[4-(trifluoromethyl)phenyl]methyl]piperazine-1-carbonyl]benzoate
CID 55760139
methyl (2S)-3-methyl-2-[[2-[[4-[4-(trifluoromethyl)benzoyl]piperazin-1-yl]methyl]quinazolin-4-yl]amino]butanoate
CID 58809476
[4-[(2-phenyl-1,3-oxazol-4-yl)methyl]piperazin-1-yl]-[4-(trifluoromethyl)phenyl]methanone
CID 78857527
(E)-1-[4-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]piperazin-1-yl]-3-phenylbut-2-en-1-one
CID 98479498
ethane;methyl 2-benzyl-1,3-oxazole-4-carboxylate
CID 91273560
N-propyl-2-[[4-[[2-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methyl]-1,3-oxazole-4-carboxamide
CID 46051708
methyl 2-[[propyl-[3-(trifluoromethyl)benzoyl]amino]methyl]-1,3-oxazole-4-carboxylate
CID 1197462
2-(piperidin-1-ylmethyl)-1,3-oxazole-4-carboxylic acid
CID 68621530

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[4-[3-phenyl-3-[4-(trifluoromethyl)phenyl]prop-2-enoyl]piperazin-1-yl]methyl]-1,3-oxazole-4-carboxylate?
The IUPAC name of methyl 2-[[4-[3-phenyl-3-[4-(trifluoromethyl)phenyl]prop-2-enoyl]piperazin-1-yl]methyl]-1,3-oxazole-4-carboxylate (CID 72665267) is methyl 2-[[4-[3-phenyl-3-[4-(trifluoromethyl)phenyl]prop-2-enoyl]piperazin-1-yl]methyl]-1,3-oxazole-4-carboxylate.
What is the SMILES notation for methyl 2-[[4-[3-phenyl-3-[4-(trifluoromethyl)phenyl]prop-2-enoyl]piperazin-1-yl]methyl]-1,3-oxazole-4-carboxylate?
The canonical SMILES for methyl 2-[[4-[3-phenyl-3-[4-(trifluoromethyl)phenyl]prop-2-enoyl]piperazin-1-yl]methyl]-1,3-oxazole-4-carboxylate is COC(=O)c1coc(CN2CCN(C(=O)C=C(c3ccccc3)c3ccc(C(F)(F)F)cc3)CC2)n1.
What is the InChIKey of methyl 2-[[4-[3-phenyl-3-[4-(trifluoromethyl)phenyl]prop-2-enoyl]piperazin-1-yl]methyl]-1,3-oxazole-4-carboxylate?
The InChIKey is WUFNWRZAHMYGIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24F3N3O4/c1-35-25(34)22-17-36-23(30-22)16-31-11-13-32(14-12-31)24(33)15-21(18-5-3-2-4-6-18)19-7-9-20(10-8-19)26(27,28)29/h2-10,15,17H,11-14,16H2,1H3.
What are the key properties of methyl 2-[[4-[3-phenyl-3-[4-(trifluoromethyl)phenyl]prop-2-enoyl]piperazin-1-yl]methyl]-1,3-oxazole-4-carboxylate?
methyl 2-[[4-[3-phenyl-3-[4-(trifluoromethyl)phenyl]prop-2-enoyl]piperazin-1-yl]methyl]-1,3-oxazole-4-carboxylate has a molecular weight of 499.49 g/mol, XLogP of 4.26, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[4-[3-phenyl-3-[4-(trifluoromethyl)phenyl]prop-2-enoyl]piperazin-1-yl]methyl]-1,3-oxazole-4-carboxylate is sourced from PubChem (CID 72665267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).