methyl 2-[[4-[3-(4-chlorophenyl)-3-(3-fluorophenyl)propanoyl]piperazin-1-yl]methyl]-1,3-oxazole-4-carboxylate

C25H25ClFN3O4 — CID 53321729

IUPACmethyl 2-[[4-[3-(4-chlorophenyl)-3-(3-fluorophenyl)propanoyl]piperazin-1-yl]methyl]-1,3-oxazole-4-carboxylate
SMILESCOC(=O)c1coc(CN2CCN(C(=O)CC(c3ccc(Cl)cc3)c3cccc(F)c3)CC2)n1
InChIInChI=1S/C25H25ClFN3O4/c1-33-25(32)22-16-34-23(28-22)15-29-9-11-30(12-10-29)24(31)14-21(17-5-7-19(26)8-6-17)18-3-2-4-20(27)13-18/h2-8,13,16,21H,9-12,14-15H2,1H3
InChIKeyRMFZBDNZXAPFSZ-UHFFFAOYSA-N
MW485.94 g/mol
LogP4.12
Rot. Bonds7

About methyl 2-[[4-[3-(4-chlorophenyl)-3-(3-fluorophenyl)propanoyl]piperazin-1-yl]methyl]-1,3-oxazole-4-carboxylate

methyl 2-[[4-[3-(4-chlorophenyl)-3-(3-fluorophenyl)propanoyl]piperazin-1-yl]methyl]-1,3-oxazole-4-carboxylate (PubChem CID 53321729) has the molecular formula C25H25ClFN3O4 and a molecular weight of 485.94 g/mol. Its IUPAC name is methyl 2-[[4-[3-(4-chlorophenyl)-3-(3-fluorophenyl)propanoyl]piperazin-1-yl]methyl]-1,3-oxazole-4-carboxylate.

Molecular Properties

Compound Namemethyl 2-[[4-[3-(4-chlorophenyl)-3-(3-fluorophenyl)propanoyl]piperazin-1-yl]methyl]-1,3-oxazole-4-carboxylate
PubChem CID53321729
Molecular FormulaC25H25ClFN3O4
Molecular Weight485.94 g/mol
Exact Mass485.15
IUPAC Namemethyl 2-[[4-[3-(4-chlorophenyl)-3-(3-fluorophenyl)propanoyl]piperazin-1-yl]methyl]-1,3-oxazole-4-carboxylate
SMILESCOC(=O)c1coc(CN2CCN(C(=O)CC(c3ccc(Cl)cc3)c3cccc(F)c3)CC2)n1
InChIInChI=1S/C25H25ClFN3O4/c1-33-25(32)22-16-34-23(28-22)15-29-9-11-30(12-10-29)24(31)14-21(17-5-7-19(26)8-6-17)18-3-2-4-20(27)13-18/h2-8,13,16,21H,9-12,14-15H2,1H3
InChIKeyRMFZBDNZXAPFSZ-UHFFFAOYSA-N
XLogP4.12
TPSA75.88 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.94
LogP ≤ 54.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze methyl 2-[[4-[3-(4-chlorophenyl)-3-(3-fluorophenyl)propanoyl]piperazin-1-yl]methyl]-1,3-oxazole-4-carboxylate with MolForge

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Related Compounds

3-(4-chlorophenyl)-3-(3-fluorophenyl)-1-[4-[[4-(hydroxymethyl)-1,3-oxazol-2-yl]methyl]piperazin-1-yl]propan-1-one
CID 53325714
methyl 2-[[4-[3-phenyl-3-[4-(trifluoromethyl)phenyl]prop-2-enoyl]piperazin-1-yl]methyl]-1,3-oxazole-4-carboxylate
CID 72665267
N-(3-fluorophenyl)-2-[[4-[(3-fluorophenyl)methyl]piperazin-1-yl]methyl]-1,3-oxazole-4-carboxamide
CID 46051636
2-[(4-benzhydrylpiperazin-1-yl)methyl]-N-(4-fluorophenyl)-1,3-oxazole-4-carboxamide
CID 46055785
(3R)-3-(3-chlorophenyl)-1-(4-methylpiperazin-1-yl)-3-phenylpropan-1-one
CID 29021819
[2-[(4-benzhydrylpiperazin-1-yl)methyl]-1,3-oxazol-4-yl]-(4-benzylpiperazin-1-yl)methanone
CID 46055800
N-(3-chloro-4-fluorophenyl)-2-[[4-[(2R)-2-hydroxybutyl]piperazin-1-yl]methyl]-1,3-oxazole-4-carboxamide
CID 92986478
(3R)-3-(4-chlorophenyl)-1-morpholin-4-yl-3-phenylpropan-1-one
CID 26317426
N-(3-chloro-4-fluorophenyl)-2-[[4-[(2R)-2-hydroxy-3-methylbutyl]piperazin-1-yl]methyl]-1,3-oxazole-4-carboxamide
CID 92986472
3-(3-chloro-4-methoxyphenyl)-1-(4-ethylpiperazin-1-yl)-3-phenylpropan-1-one
CID 110408508
N-(3-fluorophenyl)-2-[[4-[(2R)-2-hydroxy-3-morpholin-4-ylpropyl]piperazin-1-yl]methyl]-1,3-oxazole-4-carboxamide
CID 92986194
2-[[4-[3-(diethylamino)-2-hydroxypropyl]piperazin-1-yl]methyl]-N-(3-fluorophenyl)-1,3-oxazole-4-carboxamide
CID 46051210

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[4-[3-(4-chlorophenyl)-3-(3-fluorophenyl)propanoyl]piperazin-1-yl]methyl]-1,3-oxazole-4-carboxylate?
The IUPAC name of methyl 2-[[4-[3-(4-chlorophenyl)-3-(3-fluorophenyl)propanoyl]piperazin-1-yl]methyl]-1,3-oxazole-4-carboxylate (CID 53321729) is methyl 2-[[4-[3-(4-chlorophenyl)-3-(3-fluorophenyl)propanoyl]piperazin-1-yl]methyl]-1,3-oxazole-4-carboxylate.
What is the SMILES notation for methyl 2-[[4-[3-(4-chlorophenyl)-3-(3-fluorophenyl)propanoyl]piperazin-1-yl]methyl]-1,3-oxazole-4-carboxylate?
The canonical SMILES for methyl 2-[[4-[3-(4-chlorophenyl)-3-(3-fluorophenyl)propanoyl]piperazin-1-yl]methyl]-1,3-oxazole-4-carboxylate is COC(=O)c1coc(CN2CCN(C(=O)CC(c3ccc(Cl)cc3)c3cccc(F)c3)CC2)n1.
What is the InChIKey of methyl 2-[[4-[3-(4-chlorophenyl)-3-(3-fluorophenyl)propanoyl]piperazin-1-yl]methyl]-1,3-oxazole-4-carboxylate?
The InChIKey is RMFZBDNZXAPFSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25ClFN3O4/c1-33-25(32)22-16-34-23(28-22)15-29-9-11-30(12-10-29)24(31)14-21(17-5-7-19(26)8-6-17)18-3-2-4-20(27)13-18/h2-8,13,16,21H,9-12,14-15H2,1H3.
What are the key properties of methyl 2-[[4-[3-(4-chlorophenyl)-3-(3-fluorophenyl)propanoyl]piperazin-1-yl]methyl]-1,3-oxazole-4-carboxylate?
methyl 2-[[4-[3-(4-chlorophenyl)-3-(3-fluorophenyl)propanoyl]piperazin-1-yl]methyl]-1,3-oxazole-4-carboxylate has a molecular weight of 485.94 g/mol, XLogP of 4.12, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[4-[3-(4-chlorophenyl)-3-(3-fluorophenyl)propanoyl]piperazin-1-yl]methyl]-1,3-oxazole-4-carboxylate is sourced from PubChem (CID 53321729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).